Hmdb loader

Showing metabocard for Cetrorelix (HMDB0014261)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:48 UTC
Update Date2022-03-07 02:51:34 UTC
HMDB IDHMDB0014261
Secondary Accession Numbers
  • HMDB14261
Metabolite Identification
Common NameCetrorelix
DescriptionCetrorelix, also known as cetrotide or SB 75, belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Cetrorelix is a drug which is used for the inhibition of premature lh surges in women undergoing controlled ovarian stimulation. When undergoing hormone treatment sometimes premature ovulation can occur, leading to eggs that are not ready for fertilization to be released. Due to a positive estradiol (E2) feedback at midcycle, GnRH liberation is enhanced resulting in an LH-surge. Cetrorelix is a very strong basic compound (based on its pKa). Cetrorelix competes with natural GnRH for binding to membrane receptors on pituitary cells and thus controls the release of LH and FSH in a dose-dependent manner. Cetrorelix does not allow the premature release of these eggs to occur. Cetrorelix is a synthetic decapeptide with gonadotropin-releasing hormone (GnRH) antagonistic activity. Cetrorelix was transformed by peptidases, and the (1-4) peptide was the predominant metabolite. Cetrorelix is a man-made hormone that blocks the effects of Gonadotropin Releasing Hormone (GnRH).
Structure
Data?1582753164
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014261 (Cetrorelix)

[NO NAME]
  Mrv0541 04221219592D          
Created with ChemWriter - http://chemwriter.com
102107  0  0  1  0            999 V2000
    2.6200   -4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -6.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0350   -7.6636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -6.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -6.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -6.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -6.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8647   -6.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647   -7.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647   -5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721   -6.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647   -4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3503   -5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3503   -4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3503   -6.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3503   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9870   -6.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945   -6.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9870   -8.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9870   -8.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945   -9.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726   -8.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726   -8.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726   -6.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1093   -6.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1093   -7.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8168   -6.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5242   -6.8146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5242   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024   -6.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9391   -6.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024   -8.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -5.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9870   -3.9848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9870   -5.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1093   -5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024   -5.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7173   -8.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7173   -8.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9391   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9391   -9.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024   -8.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4247   -9.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7173   -6.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4247   -6.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4247   -7.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1321   -6.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8396   -6.8146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8396   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5470   -6.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2544   -6.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9619   -6.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6693   -6.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6693   -7.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3767   -6.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3060   -8.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0134   -7.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5470   -8.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7173   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4247   -5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4247   -4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1321   -3.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1321   -3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4247   -2.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8396   -2.7115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5470   -5.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9619   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6693   -5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6693   -4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3767   -3.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3767   -3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6693   -2.7115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0842   -2.7115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0134   -6.8853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5890   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6502   -6.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4379   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7209   -8.1588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7209   -8.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4283   -9.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0134   -9.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1357   -8.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4283  -10.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5470   -8.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2544   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -8.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -8.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 13  8  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 13 11  1  0  0  0  0
 15 11  1  0  0  0  0
 11 12  1  6  0  0  0
100 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 46 15  2  0  0  0  0
 16 19  1  6  0  0  0
 17 16  1  0  0  0  0
 21 17  1  0  0  0  0
 18 17  2  0  0  0  0
 20 19  1  0  0  0  0
 23 20  2  0  0  0  0
 22 20  1  0  0  0  0
 27 21  1  0  0  0  0
 25 22  2  0  0  0  0
 24 23  1  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
 47 26  1  0  0  0  0
 29 27  1  0  0  0  0
 27 28  1  1  0  0  0
 31 28  1  0  0  0  0
 30 29  1  0  0  0  0
 48 29  2  0  0  0  0
 37 30  1  0  0  0  0
 33 31  2  0  0  0  0
 32 31  1  0  0  0  0
 35 32  2  0  0  0  0
 34 33  1  0  0  0  0
 36 34  2  0  0  0  0
 36 35  1  0  0  0  0
 38 37  1  0  0  0  0
 37 49  1  1  0  0  0
 40 38  1  0  0  0  0
 39 38  2  0  0  0  0
 41 40  1  0  0  0  0
 43 41  1  0  0  0  0
 41 42  1  6  0  0  0
 45 42  1  0  0  0  0
 44 43  1  0  0  0  0
 51 43  2  0  0  0  0
 58 44  1  0  0  0  0
 56 45  2  0  0  0  0
 54 45  1  0  0  0  0
 50 49  1  0  0  0  0
 54 52  2  0  0  0  0
 53 52  1  0  0  0  0
 55 53  2  0  0  0  0
 57 53  1  0  0  0  0
 56 55  1  0  0  0  0
 59 58  1  0  0  0  0
 58 73  1  6  0  0  0
 61 59  1  0  0  0  0
 60 59  2  0  0  0  0
 62 61  1  0  0  0  0
 64 62  1  0  0  0  0
 62 63  1  6  0  0  0
 72 63  1  0  0  0  0
 65 64  1  0  0  0  0
 80 64  2  0  0  0  0
 66 65  1  0  0  0  0
 67 66  1  0  0  0  0
 66 81  1  1  0  0  0
 69 67  1  0  0  0  0
 68 67  2  0  0  0  0
 88 69  1  0  0  0  0
 89 69  1  0  0  0  0
 71 70  2  0  0  0  0
 88 71  1  1  0  0  0
 92 71  1  0  0  0  0
 98 72  1  0  0  0  0
 72 99  1  0  0  0  0
 74 73  1  0  0  0  0
 75 74  1  0  0  0  0
 76 75  1  0  0  0  0
 77 76  1  0  0  0  0
 78 77  2  0  0  0  0
 79 77  1  0  0  0  0
 82 81  1  0  0  0  0
 83 82  1  0  0  0  0
 84 83  1  0  0  0  0
 85 84  1  0  0  0  0
 86 85  2  0  0  0  0
 87 85  1  0  0  0  0
 90 88  1  0  0  0  0
 91 89  1  0  0  0  0
 91 90  1  0  0  0  0
 93 92  1  0  0  0  0
 94 93  1  0  0  0  0
 93 95  1  1  0  0  0
 96 94  2  0  0  0  0
 97 94  1  0  0  0  0
101100  2  0  0  0  0
102100  1  0  0  0  0
M  END
Download

3D MOL for HMDB0014261 (Cetrorelix)

HMDB0014261
     RDKit          3D
Cetrorelix
194199  0  0  0  0  0  0  0  0999 V2000
   -0.8362    5.3744   10.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    4.4586    9.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    3.4175   10.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    4.5173    8.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    3.4779    7.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4174    3.8882    7.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    5.0726    6.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    5.0247    4.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128    6.1905    4.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    7.4167    4.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    8.5683    4.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    9.8151    4.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    9.8975    6.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    8.7269    6.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    7.4852    6.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    6.3411    6.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    2.8099    6.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621    2.6033    7.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    2.3550    5.5015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    1.6786    4.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6959    0.3805    4.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    0.6190    3.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    0.4358    4.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    0.6653    4.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    1.0975    3.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201    1.4019    3.0323 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    1.2915    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    1.0462    2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    2.3395    3.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    3.4027    3.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633    1.8279    2.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    2.3730    1.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6983    1.3230    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213    0.1811    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7736    0.0943    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247   -1.1123    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467   -2.2271    1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045   -2.1282    1.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -0.9703    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    3.3367    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    3.4386    0.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    3.9743   -0.6345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215    4.7982   -1.7790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9885    6.2489   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    6.9871   -2.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    4.3271   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    4.9371   -1.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    3.2546   -3.1076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    2.5220   -3.7284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6801    2.0132   -2.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    3.0526   -2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    3.1983   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2524   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207    5.1594   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    6.2157   -0.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    5.0405   -2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    4.0106   -3.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.4951   -4.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909    1.8350   -5.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782    0.1922   -4.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -0.9766   -5.3357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2125   -1.5149   -5.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -1.9969   -3.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562   -2.3763   -4.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -2.7811   -3.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811   -3.1101   -3.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2454   -3.5154   -2.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9032   -3.0352   -4.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -1.8622   -5.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -1.4162   -4.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -3.1066   -5.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -3.7347   -5.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7503   -2.8443   -6.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076   -3.0489   -6.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401   -4.3041   -7.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788   -1.8739   -7.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942   -3.9175   -4.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -3.6065   -3.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -4.4183   -3.7008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -4.5554   -2.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3080   -5.8620   -2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -6.2472   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -6.3725    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -6.8588    1.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912   -6.9992    2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253   -6.5075    3.5717 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -7.6437    3.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192   -3.4553   -1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -3.4596   -2.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -2.4517   -0.8706 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025   -1.5509   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -0.1919   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -0.4617   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -1.8252   -0.0950 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9607   -2.2100    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.2685    0.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661   -3.5083    0.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -3.6479    0.9038 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0238   -4.0970    2.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -4.6769    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -4.9994    0.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -5.2939   -0.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    6.3945   10.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    4.9688   11.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    5.4228   11.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    5.2867    8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    2.6592    8.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    3.0138    6.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    4.0045    8.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    4.0868    4.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    6.1257    3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    8.4709    3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488   10.7318    4.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   10.8508    6.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    8.7752    7.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    6.4245    8.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    2.5464    5.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    1.2493    5.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -0.2103    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -0.2341    5.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.0979    5.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    0.5154    5.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    1.6460    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    1.2135    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    0.9640    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060    2.9633    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264    1.8879   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    1.0677   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    0.9239    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4217   -1.1643    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523   -3.1780    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -0.9938    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887    3.8819   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    4.4991   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    6.4954   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    6.6789   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682    6.4327   -3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    2.8623   -3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    3.3501   -4.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906    1.2449   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    1.4610   -3.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    2.5153   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    4.3662    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    6.3095    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    5.7928   -3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    3.9091   -4.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -0.0491   -3.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -0.4963   -6.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -0.8126   -5.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -2.3917   -5.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149   -1.1987   -3.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -2.9496   -3.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968   -3.1651   -5.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7238   -1.4980   -4.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -2.8491   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1105   -4.0504   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0183   -3.2803   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -3.5742   -6.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -4.7577   -6.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -3.0081   -7.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -1.7566   -6.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -2.8908   -5.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -4.1212   -7.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -5.0584   -7.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -4.8159   -6.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.2460   -7.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -2.2595   -8.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408   -1.2398   -6.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -4.7365   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108   -4.6330   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -5.8699   -2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -6.6401   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -7.2890   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -5.6236   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239   -5.3210    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -6.9221    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   -7.1249    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -6.5517    4.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -7.1030    3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993   -8.6763    3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598   -1.6483    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -1.7395   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    0.2235   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    0.4888    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    0.2487   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -0.7862   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003   -1.4736    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -4.3828    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -2.6730    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -4.4387    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -3.1796    2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -4.8432    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -4.5967   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -5.6170    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 32 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 49 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
 61 69  1  0
 69 70  2  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 74 76  1  0
 72 77  1  0
 77 78  2  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  2  3
 85 87  1  0
 80 88  1  0
 88 89  2  0
 88 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  2  0
 95 97  1  0
 97 98  1  0
 98 99  1  0
 98100  1  0
100101  1  0
100102  2  0
 16  7  1  0
 28 22  1  0
 39 34  1  0
 57 51  1  0
 94 90  1  0
 15 10  1  0
  1103  1  0
  1104  1  0
  1105  1  0
  4106  1  0
  5107  1  1
  6108  1  0
  6109  1  0
  8110  1  0
  9111  1  0
 11112  1  0
 12113  1  0
 13114  1  0
 14115  1  0
 16116  1  0
 19117  1  0
 20118  1  1
 21119  1  0
 21120  1  0
 23121  1  0
 24122  1  0
 27123  1  0
 28124  1  0
 31125  1  0
 32126  1  1
 33127  1  0
 33128  1  0
 35129  1  0
 36130  1  0
 37131  1  0
 39132  1  0
 42133  1  0
 43134  1  6
 44135  1  0
 44136  1  0
 45137  1  0
 48138  1  0
 49139  1  6
 50140  1  0
 50141  1  0
 52142  1  0
 53143  1  0
 55144  1  0
 56145  1  0
 57146  1  0
 60147  1  0
 61148  1  6
 62149  1  0
 62150  1  0
 63151  1  0
 63152  1  0
 64153  1  0
 64154  1  0
 65155  1  0
 67156  1  0
 67157  1  0
 71158  1  0
 72159  1  6
 73160  1  0
 73161  1  0
 74162  1  0
 75163  1  0
 75164  1  0
 75165  1  0
 76166  1  0
 76167  1  0
 76168  1  0
 79169  1  0
 80170  1  1
 81171  1  0
 81172  1  0
 82173  1  0
 82174  1  0
 83175  1  0
 83176  1  0
 84177  1  0
 86178  1  0
 87179  1  0
 87180  1  0
 91181  1  0
 91182  1  0
 92183  1  0
 92184  1  0
 93185  1  0
 93186  1  0
 94187  1  1
 97188  1  0
 98189  1  1
 99190  1  0
 99191  1  0
 99192  1  0
101193  1  0
101194  1  0
M  END
Download

3D SDF for HMDB0014261 (Cetrorelix)

[NO NAME]
  Mrv0541 04221219592D          
Created with ChemWriter - http://chemwriter.com
102107  0  0  1  0            999 V2000
    2.6200   -4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -6.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0350   -7.6636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -6.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -6.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -6.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -6.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8647   -6.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647   -7.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647   -5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721   -6.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647   -4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3503   -5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3503   -4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3503   -6.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3503   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9870   -6.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945   -6.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9870   -8.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9870   -8.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945   -9.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726   -8.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726   -8.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726   -6.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1093   -6.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1093   -7.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8168   -6.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5242   -6.8146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5242   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024   -6.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9391   -6.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024   -8.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -5.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9870   -3.9848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9870   -5.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1093   -5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024   -5.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7173   -8.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7173   -8.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9391   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9391   -9.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024   -8.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4247   -9.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7173   -6.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4247   -6.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4247   -7.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1321   -6.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8396   -6.8146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8396   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5470   -6.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2544   -6.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9619   -6.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6693   -6.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6693   -7.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3767   -6.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3060   -8.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0134   -7.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5470   -8.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7173   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4247   -5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4247   -4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1321   -3.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1321   -3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4247   -2.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8396   -2.7115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5470   -5.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9619   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6693   -5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6693   -4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3767   -3.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3767   -3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6693   -2.7115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0842   -2.7115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0134   -6.8853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5890   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6502   -6.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4379   -5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7209   -8.1588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7209   -8.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4283   -9.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0134   -9.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1357   -8.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4283  -10.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5470   -8.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2544   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -8.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -8.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 13  8  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 13 11  1  0  0  0  0
 15 11  1  0  0  0  0
 11 12  1  6  0  0  0
100 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 46 15  2  0  0  0  0
 16 19  1  6  0  0  0
 17 16  1  0  0  0  0
 21 17  1  0  0  0  0
 18 17  2  0  0  0  0
 20 19  1  0  0  0  0
 23 20  2  0  0  0  0
 22 20  1  0  0  0  0
 27 21  1  0  0  0  0
 25 22  2  0  0  0  0
 24 23  1  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
 47 26  1  0  0  0  0
 29 27  1  0  0  0  0
 27 28  1  1  0  0  0
 31 28  1  0  0  0  0
 30 29  1  0  0  0  0
 48 29  2  0  0  0  0
 37 30  1  0  0  0  0
 33 31  2  0  0  0  0
 32 31  1  0  0  0  0
 35 32  2  0  0  0  0
 34 33  1  0  0  0  0
 36 34  2  0  0  0  0
 36 35  1  0  0  0  0
 38 37  1  0  0  0  0
 37 49  1  1  0  0  0
 40 38  1  0  0  0  0
 39 38  2  0  0  0  0
 41 40  1  0  0  0  0
 43 41  1  0  0  0  0
 41 42  1  6  0  0  0
 45 42  1  0  0  0  0
 44 43  1  0  0  0  0
 51 43  2  0  0  0  0
 58 44  1  0  0  0  0
 56 45  2  0  0  0  0
 54 45  1  0  0  0  0
 50 49  1  0  0  0  0
 54 52  2  0  0  0  0
 53 52  1  0  0  0  0
 55 53  2  0  0  0  0
 57 53  1  0  0  0  0
 56 55  1  0  0  0  0
 59 58  1  0  0  0  0
 58 73  1  6  0  0  0
 61 59  1  0  0  0  0
 60 59  2  0  0  0  0
 62 61  1  0  0  0  0
 64 62  1  0  0  0  0
 62 63  1  6  0  0  0
 72 63  1  0  0  0  0
 65 64  1  0  0  0  0
 80 64  2  0  0  0  0
 66 65  1  0  0  0  0
 67 66  1  0  0  0  0
 66 81  1  1  0  0  0
 69 67  1  0  0  0  0
 68 67  2  0  0  0  0
 88 69  1  0  0  0  0
 89 69  1  0  0  0  0
 71 70  2  0  0  0  0
 88 71  1  1  0  0  0
 92 71  1  0  0  0  0
 98 72  1  0  0  0  0
 72 99  1  0  0  0  0
 74 73  1  0  0  0  0
 75 74  1  0  0  0  0
 76 75  1  0  0  0  0
 77 76  1  0  0  0  0
 78 77  2  0  0  0  0
 79 77  1  0  0  0  0
 82 81  1  0  0  0  0
 83 82  1  0  0  0  0
 84 83  1  0  0  0  0
 85 84  1  0  0  0  0
 86 85  2  0  0  0  0
 87 85  1  0  0  0  0
 90 88  1  0  0  0  0
 91 89  1  0  0  0  0
 91 90  1  0  0  0  0
 93 92  1  0  0  0  0
 94 93  1  0  0  0  0
 93 95  1  1  0  0  0
 96 94  2  0  0  0  0
 97 94  1  0  0  0  0
101100  2  0  0  0  0
102100  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014261

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1

> <INCHI_KEY>
SBNPWPIBESPSIF-MHWMIDJBSA-N

> <FORMULA>
C70H92ClN17O14

> <MOLECULAR_WEIGHT>
1431.038

> <EXACT_MASS>
1429.669818444

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
148.0903995678307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-5-(carbamoylamino)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]pentanamido]-4-methylpentanamide

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
-1.7055381771284417

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.590298082972675

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49145482134492

> <JCHEM_PKA_STRONGEST_BASIC>
11.109391789497042

> <JCHEM_POLAR_SURFACE_AREA>
495.66999999999985

> <JCHEM_REFRACTIVITY>
384.1588000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetrorelix

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014261 (Cetrorelix)

HMDB0014261
     RDKit          3D
Cetrorelix
194199  0  0  0  0  0  0  0  0999 V2000
   -0.8362    5.3744   10.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    4.4586    9.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    3.4175   10.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    4.5173    8.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    3.4779    7.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4174    3.8882    7.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    5.0726    6.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    5.0247    4.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128    6.1905    4.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    7.4167    4.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    8.5683    4.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    9.8151    4.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    9.8975    6.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    8.7269    6.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    7.4852    6.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    6.3411    6.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    2.8099    6.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621    2.6033    7.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    2.3550    5.5015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    1.6786    4.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6959    0.3805    4.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    0.6190    3.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    0.4358    4.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    0.6653    4.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    1.0975    3.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201    1.4019    3.0323 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    1.2915    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    1.0462    2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    2.3395    3.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    3.4027    3.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633    1.8279    2.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    2.3730    1.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6983    1.3230    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213    0.1811    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7736    0.0943    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247   -1.1123    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467   -2.2271    1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045   -2.1282    1.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -0.9703    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    3.3367    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    3.4386    0.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    3.9743   -0.6345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215    4.7982   -1.7790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9885    6.2489   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    6.9871   -2.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    4.3271   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    4.9371   -1.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    3.2546   -3.1076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    2.5220   -3.7284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6801    2.0132   -2.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    3.0526   -2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    3.1983   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2524   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207    5.1594   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    6.2157   -0.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    5.0405   -2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    4.0106   -3.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.4951   -4.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909    1.8350   -5.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782    0.1922   -4.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -0.9766   -5.3357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2125   -1.5149   -5.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -1.9969   -3.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562   -2.3763   -4.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -2.7811   -3.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811   -3.1101   -3.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2454   -3.5154   -2.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9032   -3.0352   -4.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -1.8622   -5.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -1.4162   -4.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -3.1066   -5.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -3.7347   -5.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7503   -2.8443   -6.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076   -3.0489   -6.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401   -4.3041   -7.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788   -1.8739   -7.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942   -3.9175   -4.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -3.6065   -3.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -4.4183   -3.7008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -4.5554   -2.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3080   -5.8620   -2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -6.2472   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -6.3725    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -6.8588    1.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912   -6.9992    2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253   -6.5075    3.5717 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -7.6437    3.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192   -3.4553   -1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -3.4596   -2.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -2.4517   -0.8706 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025   -1.5509   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -0.1919   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -0.4617   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -1.8252   -0.0950 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9607   -2.2100    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.2685    0.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661   -3.5083    0.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -3.6479    0.9038 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0238   -4.0970    2.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -4.6769    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -4.9994    0.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -5.2939   -0.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    6.3945   10.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    4.9688   11.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    5.4228   11.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    5.2867    8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    2.6592    8.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    3.0138    6.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    4.0045    8.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    4.0868    4.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    6.1257    3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    8.4709    3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488   10.7318    4.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   10.8508    6.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    8.7752    7.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    6.4245    8.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    2.5464    5.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    1.2493    5.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -0.2103    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -0.2341    5.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.0979    5.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    0.5154    5.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    1.6460    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    1.2135    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    0.9640    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060    2.9633    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264    1.8879   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    1.0677   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    0.9239    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4217   -1.1643    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523   -3.1780    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -0.9938    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887    3.8819   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    4.4991   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    6.4954   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    6.6789   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682    6.4327   -3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    2.8623   -3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    3.3501   -4.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906    1.2449   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    1.4610   -3.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    2.5153   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    4.3662    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    6.3095    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    5.7928   -3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    3.9091   -4.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -0.0491   -3.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -0.4963   -6.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -0.8126   -5.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -2.3917   -5.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149   -1.1987   -3.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -2.9496   -3.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968   -3.1651   -5.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7238   -1.4980   -4.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -2.8491   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1105   -4.0504   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0183   -3.2803   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -3.5742   -6.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -4.7577   -6.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -3.0081   -7.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -1.7566   -6.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -2.8908   -5.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -4.1212   -7.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -5.0584   -7.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -4.8159   -6.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.2460   -7.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -2.2595   -8.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408   -1.2398   -6.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -4.7365   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108   -4.6330   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -5.8699   -2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -6.6401   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -7.2890   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -5.6236   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239   -5.3210    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -6.9221    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   -7.1249    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -6.5517    4.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -7.1030    3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993   -8.6763    3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598   -1.6483    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -1.7395   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    0.2235   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    0.4888    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    0.2487   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -0.7862   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003   -1.4736    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -4.3828    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -2.6730    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -4.4387    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -3.1796    2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -4.8432    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -4.5967   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -5.6170    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 32 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 49 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
 61 69  1  0
 69 70  2  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 74 76  1  0
 72 77  1  0
 77 78  2  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  2  3
 85 87  1  0
 80 88  1  0
 88 89  2  0
 88 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  2  0
 95 97  1  0
 97 98  1  0
 98 99  1  0
 98100  1  0
100101  1  0
100102  2  0
 16  7  1  0
 28 22  1  0
 39 34  1  0
 57 51  1  0
 94 90  1  0
 15 10  1  0
  1103  1  0
  1104  1  0
  1105  1  0
  4106  1  0
  5107  1  1
  6108  1  0
  6109  1  0
  8110  1  0
  9111  1  0
 11112  1  0
 12113  1  0
 13114  1  0
 14115  1  0
 16116  1  0
 19117  1  0
 20118  1  1
 21119  1  0
 21120  1  0
 23121  1  0
 24122  1  0
 27123  1  0
 28124  1  0
 31125  1  0
 32126  1  1
 33127  1  0
 33128  1  0
 35129  1  0
 36130  1  0
 37131  1  0
 39132  1  0
 42133  1  0
 43134  1  6
 44135  1  0
 44136  1  0
 45137  1  0
 48138  1  0
 49139  1  6
 50140  1  0
 50141  1  0
 52142  1  0
 53143  1  0
 55144  1  0
 56145  1  0
 57146  1  0
 60147  1  0
 61148  1  6
 62149  1  0
 62150  1  0
 63151  1  0
 63152  1  0
 64153  1  0
 64154  1  0
 65155  1  0
 67156  1  0
 67157  1  0
 71158  1  0
 72159  1  6
 73160  1  0
 73161  1  0
 74162  1  0
 75163  1  0
 75164  1  0
 75165  1  0
 76166  1  0
 76167  1  0
 76168  1  0
 79169  1  0
 80170  1  1
 81171  1  0
 81172  1  0
 82173  1  0
 82174  1  0
 83175  1  0
 83176  1  0
 84177  1  0
 86178  1  0
 87179  1  0
 87180  1  0
 91181  1  0
 91182  1  0
 92183  1  0
 92184  1  0
 93185  1  0
 93186  1  0
 94187  1  1
 97188  1  0
 98189  1  1
 99190  1  0
 99191  1  0
 99192  1  0
101193  1  0
101194  1  0
M  END
Download

PDB for HMDB0014261 (Cetrorelix)

HEADER    PROTEIN                                 22-APR-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: [NO NAME]                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-12         0                                  
HETATM    1  C   UNK     0       4.891  -8.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.211  -7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.570  -7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.211  -5.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.570  -5.854   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.891  -5.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.891  -9.683   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.211 -10.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.532  -8.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.532  -9.683   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.532 -12.721   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.532 -14.305   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.211 -11.928   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.173 -12.721   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.852 -11.928   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.626 -11.928   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.814 -12.721   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.814 -14.305   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.626 -10.476   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.814  -9.683   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.135 -11.928   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      14.135 -10.476   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.814  -8.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.135  -7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.587  -9.683   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.587  -8.231   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.587 -12.721   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.587 -14.305   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.776 -11.928   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      18.096 -12.721   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      16.776 -15.098   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.096 -14.305   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.776 -16.550   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      18.096 -17.342   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      19.549 -15.098   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.549 -16.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.549 -11.928   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.737 -12.721   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      20.737 -14.305   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      22.058 -11.928   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      23.379 -12.721   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.379 -14.305   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.831 -11.928   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      26.020 -12.721   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      24.831 -15.098   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.852 -10.476   0.000  0.00  0.00           O+0
HETATM   47 Cl   UNK     0      16.776  -7.438   0.000  0.00  0.00          Cl+0
HETATM   48  O   UNK     0      16.776 -10.476   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      19.549 -10.476   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.737  -9.683   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      24.831 -10.476   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      27.472 -15.098   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.472 -16.550   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.020 -14.305   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.020 -17.342   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.831 -16.550   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      28.793 -17.342   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      27.472 -11.928   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.793 -12.721   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      28.793 -14.305   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0      30.113 -11.928   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      31.434 -12.721   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      31.434 -14.305   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      32.754 -11.928   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      34.075 -12.721   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      35.396 -11.928   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      36.716 -12.721   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      36.716 -14.305   0.000  0.00  0.00           O+0
HETATM   69  N   UNK     0      38.037 -11.928   0.000  0.00  0.00           N+0
HETATM   70  O   UNK     0      37.905 -15.230   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      39.225 -14.437   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      32.754 -15.098   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      27.472 -10.476   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      28.793  -9.683   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      28.793  -8.231   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0      30.113  -7.438   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      30.113  -5.854   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      28.793  -5.061   0.000  0.00  0.00           O+0
HETATM   79  N   UNK     0      31.434  -5.061   0.000  0.00  0.00           N+0
HETATM   80  O   UNK     0      32.754 -10.476   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      35.396 -10.476   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      36.716  -9.683   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      36.716  -8.231   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0      38.037  -7.438   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0      38.037  -5.854   0.000  0.00  0.00           C+0
HETATM   86  N   UNK     0      36.716  -5.061   0.000  0.00  0.00           N+0
HETATM   87  N   UNK     0      39.357  -5.061   0.000  0.00  0.00           N+0
HETATM   88  C   UNK     0      39.225 -12.853   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      38.433 -10.476   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      40.414 -11.928   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      40.017 -10.476   0.000  0.00  0.00           C+0
HETATM   92  N   UNK     0      40.546 -15.230   0.000  0.00  0.00           N+0
HETATM   93  C   UNK     0      40.546 -16.682   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      41.866 -17.475   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      39.225 -17.475   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      43.187 -16.682   0.000  0.00  0.00           O+0
HETATM   97  N   UNK     0      41.866 -19.059   0.000  0.00  0.00           N+0
HETATM   98  C   UNK     0      32.754 -16.550   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      34.075 -14.305   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       8.852 -15.098   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0       8.852 -16.550   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      10.173 -14.305   0.000  0.00  0.00           C+0
CONECT    1    3    7    2                                                  
CONECT    2    1    4    9                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7   13   10                                                  
CONECT    9    2   10                                                       
CONECT   10    8    9                                                       
CONECT   11   13   15   12                                                  
CONECT   12   11  100                                                       
CONECT   13    8   11                                                       
CONECT   14   15   16                                                       
CONECT   15   11   14   46                                                  
CONECT   16   14   19   17                                                  
CONECT   17   16   21   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   23   22                                                  
CONECT   21   17   27                                                       
CONECT   22   20   25                                                       
CONECT   23   20   24                                                       
CONECT   24   23   26                                                       
CONECT   25   22   26                                                       
CONECT   26   24   25   47                                                  
CONECT   27   21   29   28                                                  
CONECT   28   27   31                                                       
CONECT   29   27   30   48                                                  
CONECT   30   29   37                                                       
CONECT   31   28   33   32                                                  
CONECT   32   31   35                                                       
CONECT   33   31   34                                                       
CONECT   34   33   36                                                       
CONECT   35   32   36                                                       
CONECT   36   34   35                                                       
CONECT   37   30   38   49                                                  
CONECT   38   37   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   43   42                                                  
CONECT   42   41   45                                                       
CONECT   43   41   44   51                                                  
CONECT   44   43   58                                                       
CONECT   45   42   56   54                                                  
CONECT   46   15                                                            
CONECT   47   26                                                            
CONECT   48   29                                                            
CONECT   49   37   50                                                       
CONECT   50   49                                                            
CONECT   51   43                                                            
CONECT   52   54   53                                                       
CONECT   53   52   55   57                                                  
CONECT   54   45   52                                                       
CONECT   55   53   56                                                       
CONECT   56   45   55                                                       
CONECT   57   53                                                            
CONECT   58   44   59   73                                                  
CONECT   59   58   61   60                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   64   63                                                  
CONECT   63   62   72                                                       
CONECT   64   62   65   80                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   81                                                  
CONECT   67   66   69   68                                                  
CONECT   68   67                                                            
CONECT   69   67   88   89                                                  
CONECT   70   71                                                            
CONECT   71   70   88   92                                                  
CONECT   72   63   98   99                                                  
CONECT   73   58   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   64                                                            
CONECT   81   66   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85                                                            
CONECT   88   69   71   90                                                  
CONECT   89   69   91                                                       
CONECT   90   88   91                                                       
CONECT   91   89   90                                                       
CONECT   92   71   93                                                       
CONECT   93   92   94   95                                                  
CONECT   94   93   96   97                                                  
CONECT   95   93                                                            
CONECT   96   94                                                            
CONECT   97   94                                                            
CONECT   98   72                                                            
CONECT   99   72                                                            
CONECT  100   12  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  214    0
END
Download

3D PDB for HMDB0014261 (Cetrorelix)

COMPND    HMDB0014261
HETATM    1  C1  UNL     1      -0.836   5.374  10.950  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.343   4.459   9.923  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.339   3.417  10.348  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.480   4.517   8.524  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.094   3.478   7.651  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.417   3.888   7.171  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.637   5.073   6.361  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.776   5.025   4.965  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.013   6.191   4.256  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.126   7.417   4.823  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.358   8.568   4.102  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.466   9.815   4.695  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.334   9.898   6.067  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.100   8.727   6.780  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.992   7.485   6.209  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.756   6.341   6.928  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.865   2.810   6.785  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.062   2.603   7.204  1.00  0.00           O  
HETATM   19  N2  UNL     1      -0.592   2.355   5.501  1.00  0.00           N  
HETATM   20  C16 UNL     1      -1.390   1.679   4.541  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.696   0.381   4.173  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.684   0.619   3.752  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.646   0.436   4.755  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.984   0.665   4.568  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.400   1.097   3.332  1.00  0.00           C  
HETATM   26 CL1  UNL     1       5.120   1.402   3.032  1.00  0.00          CL  
HETATM   27  C22 UNL     1       2.516   1.291   2.327  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.166   1.046   2.553  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.190   2.340   3.552  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.792   3.403   3.798  1.00  0.00           O  
HETATM   31  N3  UNL     1      -2.363   1.828   2.219  1.00  0.00           N  
HETATM   32  C25 UNL     1      -3.196   2.373   1.233  1.00  0.00           C  
HETATM   33  C26 UNL     1      -3.698   1.323   0.248  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.421   0.181   0.740  1.00  0.00           C  
HETATM   35  C28 UNL     1      -5.774   0.094   0.888  1.00  0.00           C  
HETATM   36  C29 UNL     1      -6.325  -1.112   1.297  1.00  0.00           C  
HETATM   37  C30 UNL     1      -5.547  -2.227   1.561  1.00  0.00           C  
HETATM   38  N4  UNL     1      -4.204  -2.128   1.415  1.00  0.00           N  
HETATM   39  C31 UNL     1      -3.656  -0.970   1.017  1.00  0.00           C  
HETATM   40  C32 UNL     1      -2.476   3.337   0.262  1.00  0.00           C  
HETATM   41  O4  UNL     1      -1.268   3.439   0.337  1.00  0.00           O  
HETATM   42  N5  UNL     1      -3.316   3.974  -0.634  1.00  0.00           N  
HETATM   43  C33 UNL     1      -3.021   4.798  -1.779  1.00  0.00           C  
HETATM   44  C34 UNL     1      -2.988   6.249  -1.552  1.00  0.00           C  
HETATM   45  O5  UNL     1      -2.713   6.987  -2.712  1.00  0.00           O  
HETATM   46  C35 UNL     1      -1.607   4.327  -2.240  1.00  0.00           C  
HETATM   47  O6  UNL     1      -0.647   4.937  -1.766  1.00  0.00           O  
HETATM   48  N6  UNL     1      -1.526   3.255  -3.108  1.00  0.00           N  
HETATM   49  C36 UNL     1      -0.505   2.522  -3.728  1.00  0.00           C  
HETATM   50  C37 UNL     1       0.680   2.013  -2.957  1.00  0.00           C  
HETATM   51  C38 UNL     1       1.521   3.053  -2.350  1.00  0.00           C  
HETATM   52  C39 UNL     1       1.670   3.198  -1.010  1.00  0.00           C  
HETATM   53  C40 UNL     1       2.423   4.252  -0.471  1.00  0.00           C  
HETATM   54  C41 UNL     1       3.021   5.159  -1.290  1.00  0.00           C  
HETATM   55  O7  UNL     1       3.772   6.216  -0.770  1.00  0.00           O  
HETATM   56  C42 UNL     1       2.887   5.040  -2.662  1.00  0.00           C  
HETATM   57  C43 UNL     1       2.156   4.011  -3.172  1.00  0.00           C  
HETATM   58  C44 UNL     1      -1.010   1.495  -4.683  1.00  0.00           C  
HETATM   59  O8  UNL     1      -1.791   1.835  -5.580  1.00  0.00           O  
HETATM   60  N7  UNL     1      -0.578   0.192  -4.512  1.00  0.00           N  
HETATM   61  C45 UNL     1      -0.877  -0.977  -5.336  1.00  0.00           C  
HETATM   62  C46 UNL     1      -2.213  -1.515  -5.232  1.00  0.00           C  
HETATM   63  C47 UNL     1      -2.796  -1.997  -3.963  1.00  0.00           C  
HETATM   64  C48 UNL     1      -4.256  -2.376  -4.328  1.00  0.00           C  
HETATM   65  N8  UNL     1      -5.002  -2.781  -3.193  1.00  0.00           N  
HETATM   66  C49 UNL     1      -6.381  -3.110  -3.364  1.00  0.00           C  
HETATM   67  N9  UNL     1      -7.245  -3.515  -2.338  1.00  0.00           N  
HETATM   68  O9  UNL     1      -6.903  -3.035  -4.533  1.00  0.00           O  
HETATM   69  C50 UNL     1       0.278  -1.862  -5.280  1.00  0.00           C  
HETATM   70  O10 UNL     1       1.289  -1.416  -4.556  1.00  0.00           O  
HETATM   71  N10 UNL     1       0.495  -3.107  -5.877  1.00  0.00           N  
HETATM   72  C51 UNL     1       1.844  -3.735  -5.648  1.00  0.00           C  
HETATM   73  C52 UNL     1       2.750  -2.844  -6.400  1.00  0.00           C  
HETATM   74  C53 UNL     1       4.208  -3.049  -6.441  1.00  0.00           C  
HETATM   75  C54 UNL     1       4.740  -4.304  -7.015  1.00  0.00           C  
HETATM   76  C55 UNL     1       4.779  -1.874  -7.287  1.00  0.00           C  
HETATM   77  C56 UNL     1       2.094  -3.917  -4.213  1.00  0.00           C  
HETATM   78  O11 UNL     1       1.189  -3.606  -3.365  1.00  0.00           O  
HETATM   79  N11 UNL     1       3.300  -4.418  -3.701  1.00  0.00           N  
HETATM   80  C57 UNL     1       3.544  -4.555  -2.216  1.00  0.00           C  
HETATM   81  C58 UNL     1       4.308  -5.862  -2.171  1.00  0.00           C  
HETATM   82  C59 UNL     1       4.880  -6.247  -0.901  1.00  0.00           C  
HETATM   83  C60 UNL     1       4.112  -6.372   0.343  1.00  0.00           C  
HETATM   84  N12 UNL     1       5.099  -6.859   1.354  1.00  0.00           N  
HETATM   85  C61 UNL     1       4.791  -6.999   2.727  1.00  0.00           C  
HETATM   86  N13 UNL     1       5.625  -6.508   3.572  1.00  0.00           N  
HETATM   87  N14 UNL     1       3.627  -7.644   3.215  1.00  0.00           N  
HETATM   88  C62 UNL     1       4.419  -3.455  -1.847  1.00  0.00           C  
HETATM   89  O12 UNL     1       5.498  -3.460  -2.576  1.00  0.00           O  
HETATM   90  N15 UNL     1       4.240  -2.452  -0.871  1.00  0.00           N  
HETATM   91  C63 UNL     1       5.402  -1.551  -0.560  1.00  0.00           C  
HETATM   92  C64 UNL     1       4.731  -0.192  -0.824  1.00  0.00           C  
HETATM   93  C65 UNL     1       3.256  -0.462  -0.877  1.00  0.00           C  
HETATM   94  C66 UNL     1       3.257  -1.825  -0.095  1.00  0.00           C  
HETATM   95  C67 UNL     1       1.961  -2.210   0.260  1.00  0.00           C  
HETATM   96  O13 UNL     1       1.073  -1.268   0.382  1.00  0.00           O  
HETATM   97  N16 UNL     1       1.466  -3.508   0.517  1.00  0.00           N  
HETATM   98  C68 UNL     1       0.026  -3.648   0.904  1.00  0.00           C  
HETATM   99  C69 UNL     1       0.024  -4.097   2.350  1.00  0.00           C  
HETATM  100  C70 UNL     1      -0.566  -4.677   0.069  1.00  0.00           C  
HETATM  101  N17 UNL     1      -1.952  -4.999   0.227  1.00  0.00           N  
HETATM  102  O14 UNL     1       0.100  -5.294  -0.790  1.00  0.00           O  
HETATM  103  H1  UNL     1      -0.961   6.395  10.568  1.00  0.00           H  
HETATM  104  H2  UNL     1      -1.750   4.969  11.478  1.00  0.00           H  
HETATM  105  H3  UNL     1      -0.070   5.423  11.800  1.00  0.00           H  
HETATM  106  H4  UNL     1      -0.980   5.287   8.049  1.00  0.00           H  
HETATM  107  H5  UNL     1       0.395   2.659   8.483  1.00  0.00           H  
HETATM  108  H6  UNL     1       1.908   3.014   6.630  1.00  0.00           H  
HETATM  109  H7  UNL     1       2.136   4.005   8.064  1.00  0.00           H  
HETATM  110  H8  UNL     1       1.728   4.087   4.439  1.00  0.00           H  
HETATM  111  H9  UNL     1       2.122   6.126   3.157  1.00  0.00           H  
HETATM  112  H10 UNL     1       2.447   8.471   3.033  1.00  0.00           H  
HETATM  113  H11 UNL     1       2.649  10.732   4.107  1.00  0.00           H  
HETATM  114  H12 UNL     1       2.411  10.851   6.560  1.00  0.00           H  
HETATM  115  H13 UNL     1       1.990   8.775   7.864  1.00  0.00           H  
HETATM  116  H14 UNL     1       1.656   6.425   8.018  1.00  0.00           H  
HETATM  117  H15 UNL     1       0.454   2.546   5.224  1.00  0.00           H  
HETATM  118  H16 UNL     1      -2.255   1.249   5.262  1.00  0.00           H  
HETATM  119  H17 UNL     1      -1.267  -0.210   3.470  1.00  0.00           H  
HETATM  120  H18 UNL     1      -0.682  -0.234   5.113  1.00  0.00           H  
HETATM  121  H19 UNL     1       1.374   0.098   5.762  1.00  0.00           H  
HETATM  122  H20 UNL     1       3.705   0.515   5.348  1.00  0.00           H  
HETATM  123  H21 UNL     1       2.826   1.646   1.352  1.00  0.00           H  
HETATM  124  H22 UNL     1       0.481   1.213   1.733  1.00  0.00           H  
HETATM  125  H23 UNL     1      -1.817   0.964   1.984  1.00  0.00           H  
HETATM  126  H24 UNL     1      -4.006   2.963   1.614  1.00  0.00           H  
HETATM  127  H25 UNL     1      -4.426   1.888  -0.425  1.00  0.00           H  
HETATM  128  H26 UNL     1      -2.879   1.068  -0.477  1.00  0.00           H  
HETATM  129  H27 UNL     1      -6.452   0.924   0.699  1.00  0.00           H  
HETATM  130  H28 UNL     1      -7.422  -1.164   1.413  1.00  0.00           H  
HETATM  131  H29 UNL     1      -5.952  -3.178   1.879  1.00  0.00           H  
HETATM  132  H30 UNL     1      -2.578  -0.994   0.919  1.00  0.00           H  
HETATM  133  H31 UNL     1      -4.389   3.882  -0.497  1.00  0.00           H  
HETATM  134  H32 UNL     1      -3.631   4.499  -2.624  1.00  0.00           H  
HETATM  135  H33 UNL     1      -2.129   6.495  -0.870  1.00  0.00           H  
HETATM  136  H34 UNL     1      -3.895   6.679  -1.095  1.00  0.00           H  
HETATM  137  H35 UNL     1      -2.168   6.433  -3.314  1.00  0.00           H  
HETATM  138  H36 UNL     1      -2.558   2.862  -3.361  1.00  0.00           H  
HETATM  139  H37 UNL     1       0.033   3.350  -4.400  1.00  0.00           H  
HETATM  140  H38 UNL     1       0.391   1.245  -2.222  1.00  0.00           H  
HETATM  141  H39 UNL     1       1.355   1.461  -3.679  1.00  0.00           H  
HETATM  142  H40 UNL     1       1.238   2.515  -0.300  1.00  0.00           H  
HETATM  143  H41 UNL     1       2.542   4.366   0.601  1.00  0.00           H  
HETATM  144  H42 UNL     1       3.870   6.309   0.217  1.00  0.00           H  
HETATM  145  H43 UNL     1       3.386   5.793  -3.274  1.00  0.00           H  
HETATM  146  H44 UNL     1       2.046   3.909  -4.240  1.00  0.00           H  
HETATM  147  H45 UNL     1       0.046  -0.049  -3.696  1.00  0.00           H  
HETATM  148  H46 UNL     1      -0.858  -0.496  -6.406  1.00  0.00           H  
HETATM  149  H47 UNL     1      -2.995  -0.813  -5.686  1.00  0.00           H  
HETATM  150  H48 UNL     1      -2.287  -2.392  -5.962  1.00  0.00           H  
HETATM  151  H49 UNL     1      -2.915  -1.199  -3.197  1.00  0.00           H  
HETATM  152  H50 UNL     1      -2.389  -2.950  -3.565  1.00  0.00           H  
HETATM  153  H51 UNL     1      -4.197  -3.165  -5.122  1.00  0.00           H  
HETATM  154  H52 UNL     1      -4.724  -1.498  -4.798  1.00  0.00           H  
HETATM  155  H53 UNL     1      -4.590  -2.849  -2.245  1.00  0.00           H  
HETATM  156  H54 UNL     1      -8.111  -4.050  -2.538  1.00  0.00           H  
HETATM  157  H55 UNL     1      -7.018  -3.280  -1.355  1.00  0.00           H  
HETATM  158  H56 UNL     1      -0.213  -3.574  -6.440  1.00  0.00           H  
HETATM  159  H57 UNL     1       1.804  -4.758  -6.094  1.00  0.00           H  
HETATM  160  H58 UNL     1       2.428  -3.008  -7.518  1.00  0.00           H  
HETATM  161  H59 UNL     1       2.566  -1.757  -6.257  1.00  0.00           H  
HETATM  162  H60 UNL     1       4.674  -2.891  -5.425  1.00  0.00           H  
HETATM  163  H61 UNL     1       5.463  -4.121  -7.857  1.00  0.00           H  
HETATM  164  H62 UNL     1       3.973  -5.058  -7.275  1.00  0.00           H  
HETATM  165  H63 UNL     1       5.377  -4.816  -6.244  1.00  0.00           H  
HETATM  166  H64 UNL     1       3.957  -1.246  -7.675  1.00  0.00           H  
HETATM  167  H65 UNL     1       5.316  -2.259  -8.154  1.00  0.00           H  
HETATM  168  H66 UNL     1       5.441  -1.240  -6.661  1.00  0.00           H  
HETATM  169  H67 UNL     1       4.100  -4.736  -4.262  1.00  0.00           H  
HETATM  170  H68 UNL     1       2.611  -4.633  -1.707  1.00  0.00           H  
HETATM  171  H69 UNL     1       5.084  -5.870  -2.995  1.00  0.00           H  
HETATM  172  H70 UNL     1       3.553  -6.640  -2.515  1.00  0.00           H  
HETATM  173  H71 UNL     1       5.411  -7.289  -1.016  1.00  0.00           H  
HETATM  174  H72 UNL     1       5.808  -5.624  -0.630  1.00  0.00           H  
HETATM  175  H73 UNL     1       3.924  -5.321   0.725  1.00  0.00           H  
HETATM  176  H74 UNL     1       3.192  -6.922   0.353  1.00  0.00           H  
HETATM  177  H75 UNL     1       6.075  -7.125   1.078  1.00  0.00           H  
HETATM  178  H76 UNL     1       5.507  -6.552   4.592  1.00  0.00           H  
HETATM  179  H77 UNL     1       2.790  -7.103   3.507  1.00  0.00           H  
HETATM  180  H78 UNL     1       3.599  -8.676   3.288  1.00  0.00           H  
HETATM  181  H79 UNL     1       5.660  -1.648   0.519  1.00  0.00           H  
HETATM  182  H80 UNL     1       6.252  -1.740  -1.194  1.00  0.00           H  
HETATM  183  H81 UNL     1       5.125   0.223  -1.754  1.00  0.00           H  
HETATM  184  H82 UNL     1       4.901   0.489   0.048  1.00  0.00           H  
HETATM  185  H83 UNL     1       2.590   0.249  -0.450  1.00  0.00           H  
HETATM  186  H84 UNL     1       2.960  -0.786  -1.913  1.00  0.00           H  
HETATM  187  H85 UNL     1       3.800  -1.474   0.876  1.00  0.00           H  
HETATM  188  H86 UNL     1       1.995  -4.383   0.471  1.00  0.00           H  
HETATM  189  H87 UNL     1      -0.471  -2.673   0.839  1.00  0.00           H  
HETATM  190  H88 UNL     1       1.040  -4.439   2.643  1.00  0.00           H  
HETATM  191  H89 UNL     1      -0.145  -3.180   2.987  1.00  0.00           H  
HETATM  192  H90 UNL     1      -0.754  -4.843   2.581  1.00  0.00           H  
HETATM  193  H91 UNL     1      -2.607  -4.597  -0.459  1.00  0.00           H  
HETATM  194  H92 UNL     1      -2.309  -5.617   0.992  1.00  0.00           H  
CONECT    1    2  103  104  105
CONECT    2    3    3    4
CONECT    4    5  106
CONECT    5    6   17  107
CONECT    6    7  108  109
CONECT    7    8    8   16
CONECT    8    9  110
CONECT    9   10   10  111
CONECT   10   11   15
CONECT   11   12   12  112
CONECT   12   13  113
CONECT   13   14   14  114
CONECT   14   15  115
CONECT   15   16   16
CONECT   16  116
CONECT   17   18   18   19
CONECT   19   20  117
CONECT   20   21   29  118
CONECT   21   22  119  120
CONECT   22   23   23   28
CONECT   23   24  121
CONECT   24   25   25  122
CONECT   25   26   27
CONECT   27   28   28  123
CONECT   28  124
CONECT   29   30   30   31
CONECT   31   32  125
CONECT   32   33   40  126
CONECT   33   34  127  128
CONECT   34   35   35   39
CONECT   35   36  129
CONECT   36   37   37  130
CONECT   37   38  131
CONECT   38   39   39
CONECT   39  132
CONECT   40   41   41   42
CONECT   42   43  133
CONECT   43   44   46  134
CONECT   44   45  135  136
CONECT   45  137
CONECT   46   47   47   48
CONECT   48   49  138
CONECT   49   50   58  139
CONECT   50   51  140  141
CONECT   51   52   52   57
CONECT   52   53  142
CONECT   53   54   54  143
CONECT   54   55   56
CONECT   55  144
CONECT   56   57   57  145
CONECT   57  146
CONECT   58   59   59   60
CONECT   60   61  147
CONECT   61   62   69  148
CONECT   62   63  149  150
CONECT   63   64  151  152
CONECT   64   65  153  154
CONECT   65   66  155
CONECT   66   67   68   68
CONECT   67  156  157
CONECT   69   70   70   71
CONECT   71   72  158
CONECT   72   73   77  159
CONECT   73   74  160  161
CONECT   74   75   76  162
CONECT   75  163  164  165
CONECT   76  166  167  168
CONECT   77   78   78   79
CONECT   79   80  169
CONECT   80   81   88  170
CONECT   81   82  171  172
CONECT   82   83  173  174
CONECT   83   84  175  176
CONECT   84   85  177
CONECT   85   86   86   87
CONECT   86  178
CONECT   87  179  180
CONECT   88   89   89   90
CONECT   90   91   94
CONECT   91   92  181  182
CONECT   92   93  183  184
CONECT   93   94  185  186
CONECT   94   95  187
CONECT   95   96   96   97
CONECT   97   98  188
CONECT   98   99  100  189
CONECT   99  190  191  192
CONECT  100  101  102  102
CONECT  101  193  194
END
Download

SMILES for HMDB0014261 (Cetrorelix)

CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
Download

INCHI for HMDB0014261 (Cetrorelix)

InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CetrorelixumChEBI
CetrotideKegg
SB 75HMDB
SB-75HMDB
N-Acetyl-1-(3-(2-naphthyl)alanine)-2-(4-chlorophenylalanine)-3-(3-(3-pyridyl)alanine)-6-citrulline-10-alanine-LHRHHMDB
Cetrorelix acetateHMDB
Cetrorelix pamoateHMDB
Chemical FormulaC70H92ClN17O14
Average Molecular Weight1431.038
Monoisotopic Molecular Weight1429.669818444
IUPAC Name(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-5-(carbamoylamino)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]pentanamido]-4-methylpentanamide
Traditional Namecetrorelix
CAS Registry Number120287-85-6
SMILES
CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChI Identifier
InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1
InChI KeySBNPWPIBESPSIF-MHWMIDJBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Alpha peptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Leucine or derivatives
  • Proline or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Serine or derivatives
  • Alanine or derivatives
  • Naphthalene
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Chlorobenzene
  • Halobenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Aryl halide
  • Fatty amide
  • Aryl chloride
  • Pyridine
  • N-acyl-amine
  • Monocyclic benzene moiety
  • Fatty acyl
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Heteroaromatic compound
  • Acetamide
  • Carboxamide group
  • Urea
  • Guanidine
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Carbonic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboximidamide
  • Organochloride
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Alcohol
  • Carbonyl group
  • Imine
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0069 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0069 g/LALOGPS
logP1.33ALOGPS
logP-1.7ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)9.49ChemAxon
pKa (Strongest Basic)11.11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area495.67 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity384.16 m³·mol⁻¹ChemAxon
Polarizability148.09 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+365.07430932474
DeepCCS[M-H]-363.36630932474
DeepCCS[M-2H]-397.39830932474
DeepCCS[M+Na]+371.23130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.52 minutes32390414
Predicted by Siyang on May 30, 202217.4126 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.82 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid339.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2470.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid147.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid307.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid207.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid169.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid510.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid583.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1481.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1156.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid760.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1914.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid362.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid536.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate296.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA639.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cetrorelix 10V, Positive-QTOFsplash10-03du-5119702200-713925e521f82910ba302016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cetrorelix 20V, Positive-QTOFsplash10-01p6-9247614220-9f57159f8b39e33cb6f42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cetrorelix 40V, Positive-QTOFsplash10-03du-9244111100-c5289fceb123c9db71ea2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cetrorelix 10V, Negative-QTOFsplash10-03y0-2009300000-fdcb67df57c3c50e2b4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cetrorelix 20V, Negative-QTOFsplash10-0cdl-5109300001-d9e1a7fe30de34be3f742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cetrorelix 40V, Negative-QTOFsplash10-052f-9011010111-f8b524a667f58a9d9b4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cetrorelix 10V, Negative-QTOFsplash10-004i-2016915000-1a4cf2b7028e88b02ae02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cetrorelix 20V, Negative-QTOFsplash10-0296-5109610101-a9f98cc0eb4083fc69862021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cetrorelix 40V, Negative-QTOFsplash10-0006-9633110201-bbc7753fab5fde409e502021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cetrorelix 10V, Positive-QTOFsplash10-03l0-0207910010-10cc81c2d8dfc0daaafe2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cetrorelix 20V, Positive-QTOFsplash10-01ow-9544543364-67bc4a9477b67e8e31862021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cetrorelix 40V, Positive-QTOFsplash10-0f6y-5692060120-1673f665533503b2e3d42021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00050 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00050 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00050
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10482082
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCetrorelix
METLIN IDNot Available
PubChem Compound25074887
PDB IDNot Available
ChEBI ID59224
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Lutropin-choriogonadotropic hormone receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for lutropin-choriogonadotropic hormone. The activity of this receptor is mediated by G proteins which activate adenylate cyclase
Gene Name:
LHCGR
Uniprot ID:
P22888
Molecular weight:
78642.0
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Ascoli M, Fanelli F, Segaloff DL: The lutropin/choriogonadotropin receptor, a 2002 perspective. Endocr Rev. 2002 Apr;23(2):141-74. [PubMed:11943741 ]
Enzyme Details
2. Gonadotropin-releasing hormone receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for gonadotropin releasing hormone (GnRH) that mediates the action of GnRH to stimulate the secretion of the gonadotropic hormones luteinizing hormone (LH) and follicle- stimulating hormone (FSH). This receptor mediates its action by association with G-proteins that activate a phosphatidylinositol- calcium second messenger system. Isoform 2 may act as an inhibitor of GnRH-R signaling
Gene Name:
GNRHR
Uniprot ID:
P30968
Molecular weight:
37730.4
References
  1. Volker P, Grundker C, Schmidt O, Schulz KD, Emons G: Expression of receptors for luteinizing hormone-releasing hormone in human ovarian and endometrial cancers: frequency, autoregulation, and correlation with direct antiproliferative activity of luteinizing hormone-releasing hormone analogues. Am J Obstet Gynecol. 2002 Feb;186(2):171-9. [PubMed:11854630 ]
  2. Zapatero-Caballero H, Sanchez-Franco F, Guerra-Perez N, Fernandez-Mendez C, Fernandez-Vazquez G: Gonadotropin-releasing hormone receptor gene expression during pubertal development of male rats. Biol Reprod. 2003 May;68(5):1764-70. Epub 2002 Dec 11. [PubMed:12606421 ]
  3. Zapatero-Caballero H, Sanchez-Franco F, Fernandez-Mendez C, Garcia-San Frutos M, Botella-Cubells LM, Fernandez-Vazquez G: Gonadotropin-releasing hormone receptor gene expression during pubertal development of female rats. Biol Reprod. 2004 Feb;70(2):348-55. Epub 2003 Oct 15. [PubMed:14561652 ]
  4. Roth C, Hegemann F, Hildebrandt J, Balzer I, Witt A, Wuttke W, Jarry H: Pituitary and gonadal effects of GnRH (gonadotropin releasing hormone) analogues in two peripubertal female rat models. Pediatr Res. 2004 Jan;55(1):126-33. Epub 2003 Nov 6. [PubMed:14605254 ]
  5. Castellon E, Clementi M, Hitschfeld C, Sanchez C, Benitez D, Saenz L, Contreras H, Huidobro C: Effect of leuprolide and cetrorelix on cell growth, apoptosis, and GnRH receptor expression in primary cell cultures from human prostate carcinoma. Cancer Invest. 2006 Apr-May;24(3):261-8. [PubMed:16809153 ]
  6. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]