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Showing metabocard for Bleomycin (HMDB0014435)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2022-03-07 02:51:37 UTC
HMDB IDHMDB0014435
Secondary Accession Numbers
  • HMDB14435
Metabolite Identification
Common NameBleomycin
DescriptionBleomycin, also known as bleomycin sulfate or BLM, belongs to the class of organic compounds known as hybrid glycopeptides. Hybrid glycopeptides are compounds containing a carbohydrate component linked to a hybrid peptide component. Thus, bleomycin is considered to be a non-ribosomal peptide/polyketide hybrid lipid molecule. Bleomycin is a drug which is used for palliative treatment in the management malignant neoplasm (trachea, bronchus, lung), squamous cell carcinoma, and lymphomas. Bleomycin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Bleomycin is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Umezawa published his discovery in 1966. Any previous treatment with bleomycin should therefore always be disclosed to the anaesthetist prior to undergoing a procedure requiring general anaesthesia. The most serious complication of bleomycin, occurring upon increasing dosage, is pulmonary fibrosis and impaired lung function.
Structure
Data?1582753179
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014435 (Bleomycin)


  Mrv0541 02231214342D          

 96101  0  0  1  0            999 V2000
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    2.3001   -1.3741    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   16.7281    0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1570    0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2990   -0.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0509    0.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5860    2.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7422    3.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5263    4.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1080   -4.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4747    0.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1   3   1
M  END
Download

3D MOL for HMDB0014435 (Bleomycin)

HMDB0014435
     RDKit          3D
Bleomycin
180185  0  0  0  0  0  0  0  0999 V2000
    0.4155   -3.1143    3.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -4.1407    2.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -5.4386    2.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -5.7711    3.6573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -6.4005    1.6736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -6.1733    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -7.3135   -0.3153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0746   -8.3451   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -7.7585   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -8.5096   -0.5869 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8687    3.5857   -2.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2919   -0.1444   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  55   1
M  END
Download

3D SDF for HMDB0014435 (Bleomycin)


  Mrv0541 02231214342D          

 96101  0  0  1  0            999 V2000
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   16.7281    0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1080   -4.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134   -5.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    0.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1438   -0.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6658   -2.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7081    1.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825   -2.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8714    3.8466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3047    2.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7669   -2.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4241   -1.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8598   -3.1010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1760   -0.1432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4316    4.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4508   -4.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349   -3.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706   -4.9380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147    3.6824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    2.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    0.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7281   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4425   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4866   -0.8342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.8714    3.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4113   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9903    1.9803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4600    2.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.0566    4.3651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.6723   -2.9578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.2026   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8691    4.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1   3   1
M  END
> <DATABASE_ID>
HMDB0014435

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)C1=C(C)C(N)=NC(=N1)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCC[S+](C)C

> <INCHI_IDENTIFIER>
InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29?,30?,34-,35-,36-,37?,38?,39?,40?,41-,42?,43?,53?,54?/m0/s1

> <INCHI_KEY>
OYVAGSVQBOHSSS-WXFSZRTFSA-O

> <FORMULA>
C55H84N17O21S3

> <MOLECULAR_WEIGHT>
1415.552

> <EXACT_MASS>
1414.518979905

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
142.03063073159115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S,3R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-[(3-{[4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-9.710222821542613

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.981057644741359

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.343569780146002

> <JCHEM_PKA_STRONGEST_BASIC>
7.668791734854689

> <JCHEM_POLAR_SURFACE_AREA>
627.0699999999997

> <JCHEM_REFRACTIVITY>
344.15939999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bleomycin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014435 (Bleomycin)

HMDB0014435
     RDKit          3D
Bleomycin
180185  0  0  0  0  0  0  0  0999 V2000
    0.4155   -3.1143    3.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -4.1407    2.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -5.4386    2.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -5.7711    3.6573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -6.4005    1.6736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -6.1733    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -7.3135   -0.3153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0746   -8.3451   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -7.7585   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -8.5096   -0.5869 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -6.5759   -1.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -6.7943   -1.6791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -7.8206   -2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -7.2391   -4.0163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5041   -6.6174   -4.5111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445   -6.3046   -4.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -6.6158   -3.6125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -5.1386   -4.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -4.9380    0.3612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -3.8732    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -2.5780    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -2.3850   -0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -1.4947    1.7009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -0.2332    1.2584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3971    0.9750    1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    0.9934    2.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    2.1877    0.9818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    3.4370    1.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1051    4.3718    1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    3.8697   -0.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4261    4.1374   -1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    4.9549    0.1098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1297    6.2000    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    5.1583   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    5.0449   -2.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    5.4498   -1.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    5.6655   -2.0851 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7064    4.6488   -1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    3.7812   -1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615    4.5994   -2.7900 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8687    3.5857   -2.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    2.2069   -2.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416    1.1889   -2.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470    0.6603   -1.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2919   -0.1444   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2986   -0.7565    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  55   1
M  END
Download

PDB for HMDB0014435 (Bleomycin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      12.475   9.328   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       8.788   6.195   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       4.294  -2.565   0.000  0.00  0.00           S+1
HETATM    4  O   UNK     0      31.226   0.250   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      29.892  -3.600   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      33.893   0.250   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      28.558  -1.290   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      33.893  -1.290   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      33.893  -4.370   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      33.893   4.870   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      31.226   3.330   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      36.561   3.330   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      29.892  -6.680   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      36.561  -1.290   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      28.095   1.337   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      36.561   4.870   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      25.652   6.324   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      23.482  -3.539   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      23.146   7.236   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      19.649   9.328   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      18.069   4.986   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      18.868  -8.415   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      16.825 -10.130   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.219   1.268   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      24.535  -0.645   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      27.376  -4.281   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      25.588   2.250   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      24.981  -4.968   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      35.227   7.180   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      21.102   5.521   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      21.965  -3.807   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      19.458  -2.894   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      18.405  -5.789   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      18.995  -0.267   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      17.606   7.613   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      21.375  -9.328   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      15.372  -6.323   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      14.318  -9.218   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      12.907   6.874   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      10.580   4.464   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       7.578   1.639   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      31.226  -1.290   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      32.559  -2.060   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.559  -3.600   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.892  -2.060   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.559   1.020   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.226  -4.370   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.559   2.560   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.893   3.330   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.227   2.560   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      35.227   1.020   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.226  -5.910   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.042  -1.557   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      36.561   0.250   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.052  -0.377   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.515  -3.004   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.578   1.070   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.227   5.640   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      25.034  -3.429   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.115   3.697   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.125   4.876   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      24.008  -2.092   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      26.428  -5.495   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.609   4.609   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      27.632   3.964   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      22.492  -2.359   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.082   3.162   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      22.619   5.789   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      21.502  -1.180   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      20.112   6.701   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      20.448  -4.074   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      19.985  -1.447   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      20.639   8.148   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      22.029   0.268   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      19.922  -5.521   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      18.596   6.433   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      20.912  -6.701   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      22.156   8.415   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      17.878  -7.236   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      16.089   7.346   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      20.385  -8.148   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      16.362  -7.503   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      15.099   8.526   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      15.835  -8.950   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      13.583   8.258   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      11.382   7.088   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      11.115   8.605   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      10.313   5.981   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       9.220   3.741   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       8.113   4.811   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       9.006   2.216   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       7.364   0.114   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       5.936  -0.463   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       5.722  -1.988   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       3.080  -1.617   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       4.079  -4.090   0.000  0.00  0.00           C+0
CONECT    1   85   87                                                       
CONECT    2   88   90                                                       
CONECT    3   94   95   96                                                  
CONECT    4   42   46                                                       
CONECT    5   45   47                                                       
CONECT    6   46   51                                                       
CONECT    7   45   53                                                       
CONECT    8   43                                                            
CONECT    9   44                                                            
CONECT   10   49   58                                                       
CONECT   11   48                                                            
CONECT   12   50                                                            
CONECT   13   52                                                            
CONECT   14   54                                                            
CONECT   15   57                                                            
CONECT   16   58                                                            
CONECT   17   61                                                            
CONECT   18   62                                                            
CONECT   19   68                                                            
CONECT   20   73                                                            
CONECT   21   76                                                            
CONECT   22   81                                                            
CONECT   23   84                                                            
CONECT   24   91                                                            
CONECT   25   55   62                                                       
CONECT   26   56   63                                                       
CONECT   27   57   60                                                       
CONECT   28   59   63                                                       
CONECT   29   58                                                            
CONECT   30   68   70                                                       
CONECT   31   66   71                                                       
CONECT   32   71   72                                                       
CONECT   33   75   79                                                       
CONECT   34   72                                                            
CONECT   35   76   80                                                       
CONECT   36   81                                                            
CONECT   37   82                                                            
CONECT   38   84                                                            
CONECT   39   85   86                                                       
CONECT   40   88   89                                                       
CONECT   41   91   92                                                       
CONECT   42    4   43   45                                                  
CONECT   43    8   42   44                                                  
CONECT   44    9   43   47                                                  
CONECT   45    5    7   42                                                  
CONECT   46    4    6   48                                                  
CONECT   47    5   44   52                                                  
CONECT   48   11   46   49                                                  
CONECT   49   10   48   50                                                  
CONECT   50   12   49   51                                                  
CONECT   51    6   50   54                                                  
CONECT   52   13   47                                                       
CONECT   53    7   55   56                                                  
CONECT   54   14   51                                                       
CONECT   55   25   53   57                                                  
CONECT   56   26   53   59                                                  
CONECT   57   15   27   55                                                  
CONECT   58   10   16   29                                                  
CONECT   59   28   56                                                       
CONECT   60   27   61   65                                                  
CONECT   61   17   60   64                                                  
CONECT   62   18   25   66                                                  
CONECT   63   26   28                                                       
CONECT   64   61   67   68                                                  
CONECT   65   60                                                            
CONECT   66   31   62   69                                                  
CONECT   67   64                                                            
CONECT   68   19   30   64                                                  
CONECT   69   66   72   74                                                  
CONECT   70   30   73   76                                                  
CONECT   71   31   32   75                                                  
CONECT   72   32   34   69                                                  
CONECT   73   20   70   78                                                  
CONECT   74   69                                                            
CONECT   75   33   71   77                                                  
CONECT   76   21   35   70                                                  
CONECT   77   75   81                                                       
CONECT   78   73                                                            
CONECT   79   33   82                                                       
CONECT   80   35   83                                                       
CONECT   81   22   36   77                                                  
CONECT   82   37   79   84                                                  
CONECT   83   80   85                                                       
CONECT   84   23   38   82                                                  
CONECT   85    1   39   83                                                  
CONECT   86   39   87   88                                                  
CONECT   87    1   86                                                       
CONECT   88    2   40   86                                                  
CONECT   89   40   90   91                                                  
CONECT   90    2   89                                                       
CONECT   91   24   41   89                                                  
CONECT   92   41   93                                                       
CONECT   93   92   94                                                       
CONECT   94    3   93                                                       
CONECT   95    3                                                            
CONECT   96    3                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  202    0
END
Download

3D PDB for HMDB0014435 (Bleomycin)

COMPND    HMDB0014435
HETATM    1  C1  UNL     1       0.416  -3.114   3.241  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.052  -4.141   2.275  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.377  -5.439   2.525  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.167  -5.771   3.657  1.00  0.00           N  
HETATM    5  N2  UNL     1       0.025  -6.400   1.674  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.720  -6.173   0.596  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.044  -7.313  -0.315  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.075  -8.345  -0.238  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.359  -7.758  -0.645  1.00  0.00           C  
HETATM   10  N3  UNL     1       2.550  -8.510  -0.587  1.00  0.00           N  
HETATM   11  O1  UNL     1       1.396  -6.576  -1.048  1.00  0.00           O  
HETATM   12  N4  UNL     1      -1.167  -6.794  -1.679  1.00  0.00           N  
HETATM   13  C8  UNL     1      -1.525  -7.821  -2.613  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.708  -7.239  -4.016  1.00  0.00           C  
HETATM   15  N5  UNL     1      -0.504  -6.617  -4.511  1.00  0.00           N  
HETATM   16  C10 UNL     1      -2.845  -6.305  -4.053  1.00  0.00           C  
HETATM   17  N6  UNL     1      -4.155  -6.616  -3.613  1.00  0.00           N  
HETATM   18  O2  UNL     1      -2.645  -5.139  -4.506  1.00  0.00           O  
HETATM   19  N7  UNL     1      -1.128  -4.938   0.361  1.00  0.00           N  
HETATM   20  C11 UNL     1      -0.825  -3.873   1.169  1.00  0.00           C  
HETATM   21  C12 UNL     1      -1.348  -2.578   0.865  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.615  -2.385  -0.377  1.00  0.00           O  
HETATM   23  N8  UNL     1      -1.620  -1.495   1.701  1.00  0.00           N  
HETATM   24  C13 UNL     1      -2.148  -0.233   1.258  1.00  0.00           C  
HETATM   25  C14 UNL     1      -1.397   0.975   1.524  1.00  0.00           C  
HETATM   26  O4  UNL     1      -0.322   0.993   2.204  1.00  0.00           O  
HETATM   27  N9  UNL     1      -1.904   2.188   0.982  1.00  0.00           N  
HETATM   28  C15 UNL     1      -1.149   3.437   1.217  1.00  0.00           C  
HETATM   29  C16 UNL     1      -2.105   4.372   1.855  1.00  0.00           C  
HETATM   30  C17 UNL     1      -0.502   3.870  -0.053  1.00  0.00           C  
HETATM   31  O5  UNL     1      -1.426   4.137  -1.077  1.00  0.00           O  
HETATM   32  C18 UNL     1       0.485   4.955   0.110  1.00  0.00           C  
HETATM   33  C19 UNL     1      -0.130   6.200   0.627  1.00  0.00           C  
HETATM   34  C20 UNL     1       1.294   5.158  -1.150  1.00  0.00           C  
HETATM   35  O6  UNL     1       0.672   5.045  -2.225  1.00  0.00           O  
HETATM   36  N10 UNL     1       2.650   5.450  -1.037  1.00  0.00           N  
HETATM   37  C21 UNL     1       3.622   5.666  -2.085  1.00  0.00           C  
HETATM   38  C22 UNL     1       4.706   4.649  -1.951  1.00  0.00           C  
HETATM   39  O7  UNL     1       4.613   3.781  -1.047  1.00  0.00           O  
HETATM   40  N11 UNL     1       5.862   4.599  -2.790  1.00  0.00           N  
HETATM   41  C23 UNL     1       6.869   3.586  -2.561  1.00  0.00           C  
HETATM   42  C24 UNL     1       6.302   2.207  -2.776  1.00  0.00           C  
HETATM   43  C25 UNL     1       7.342   1.189  -2.310  1.00  0.00           C  
HETATM   44  N12 UNL     1       7.347   0.660  -1.093  1.00  0.00           N  
HETATM   45  C26 UNL     1       8.292  -0.144  -0.738  1.00  0.00           C  
HETATM   46  C27 UNL     1       8.299  -0.757   0.638  1.00  0.00           C  
HETATM   47  N13 UNL     1       7.375  -0.551   1.561  1.00  0.00           N  
HETATM   48  C28 UNL     1       7.511  -1.071   2.745  1.00  0.00           C  
HETATM   49  C29 UNL     1       6.448  -0.910   3.762  1.00  0.00           C  
HETATM   50  O8  UNL     1       5.252  -0.702   3.456  1.00  0.00           O  
HETATM   51  N14 UNL     1       6.788  -0.991   5.126  1.00  0.00           N  
HETATM   52  C30 UNL     1       5.824  -0.878   6.187  1.00  0.00           C  
HETATM   53  C31 UNL     1       4.990   0.344   6.190  1.00  0.00           C  
HETATM   54  C32 UNL     1       5.807   1.597   6.239  1.00  0.00           C  
HETATM   55  S1  UNL     1       4.683   3.002   6.235  1.00  0.00           S1+
HETATM   56  C33 UNL     1       3.725   2.877   4.724  1.00  0.00           C  
HETATM   57  C34 UNL     1       5.624   4.486   6.169  1.00  0.00           C  
HETATM   58  C35 UNL     1       8.634  -1.818   2.971  1.00  0.00           C  
HETATM   59  S2  UNL     1       9.426  -1.722   1.439  1.00  0.00           S  
HETATM   60  C36 UNL     1       9.266  -0.427  -1.653  1.00  0.00           C  
HETATM   61  S3  UNL     1       8.729   0.525  -3.005  1.00  0.00           S  
HETATM   62  C37 UNL     1       4.299   7.016  -1.980  1.00  0.00           C  
HETATM   63  C38 UNL     1       3.384   8.178  -2.161  1.00  0.00           C  
HETATM   64  O9  UNL     1       4.994   7.093  -0.744  1.00  0.00           O  
HETATM   65  C39 UNL     1      -3.622  -0.040   1.559  1.00  0.00           C  
HETATM   66  O10 UNL     1      -4.250  -1.048   0.780  1.00  0.00           O  
HETATM   67  C40 UNL     1      -5.070  -0.463  -0.162  1.00  0.00           C  
HETATM   68  O11 UNL     1      -6.391  -0.719   0.220  1.00  0.00           O  
HETATM   69  C41 UNL     1      -7.250  -0.834  -0.847  1.00  0.00           C  
HETATM   70  C42 UNL     1      -8.682  -0.850  -0.341  1.00  0.00           C  
HETATM   71  O12 UNL     1      -9.582  -0.967  -1.417  1.00  0.00           O  
HETATM   72  C43 UNL     1      -6.953  -2.209  -1.461  1.00  0.00           C  
HETATM   73  O13 UNL     1      -7.776  -2.479  -2.554  1.00  0.00           O  
HETATM   74  C44 UNL     1      -5.512  -2.156  -1.850  1.00  0.00           C  
HETATM   75  O14 UNL     1      -5.304  -2.585  -3.166  1.00  0.00           O  
HETATM   76  C45 UNL     1      -4.853  -0.826  -1.578  1.00  0.00           C  
HETATM   77  O15 UNL     1      -3.591  -0.924  -2.074  1.00  0.00           O  
HETATM   78  C46 UNL     1      -3.213  -0.016  -3.030  1.00  0.00           C  
HETATM   79  O16 UNL     1      -2.161   0.696  -2.627  1.00  0.00           O  
HETATM   80  C47 UNL     1      -0.946   0.661  -3.196  1.00  0.00           C  
HETATM   81  C48 UNL     1       0.027  -0.257  -2.454  1.00  0.00           C  
HETATM   82  O17 UNL     1       0.172   0.211  -1.175  1.00  0.00           O  
HETATM   83  C49 UNL     1      -0.859   0.403  -4.685  1.00  0.00           C  
HETATM   84  O18 UNL     1      -0.008   1.309  -5.255  1.00  0.00           O  
HETATM   85  C50 UNL     1      -2.277   0.443  -5.198  1.00  0.00           C  
HETATM   86  O19 UNL     1      -2.427   0.372  -6.562  1.00  0.00           O  
HETATM   87  C51 UNL     1      -2.981   1.363  -7.366  1.00  0.00           C  
HETATM   88  N15 UNL     1      -3.092   1.203  -8.750  1.00  0.00           N  
HETATM   89  O20 UNL     1      -3.369   2.406  -6.736  1.00  0.00           O  
HETATM   90  C52 UNL     1      -3.014  -0.600  -4.390  1.00  0.00           C  
HETATM   91  O21 UNL     1      -2.252  -1.759  -4.274  1.00  0.00           O  
HETATM   92  C53 UNL     1      -3.909  -0.239   2.999  1.00  0.00           C  
HETATM   93  C54 UNL     1      -5.132  -0.634   3.555  1.00  0.00           C  
HETATM   94  N16 UNL     1      -5.048  -0.710   4.886  1.00  0.00           N  
HETATM   95  C55 UNL     1      -3.777  -0.367   5.210  1.00  0.00           C  
HETATM   96  N17 UNL     1      -3.115  -0.090   4.068  1.00  0.00           N  
HETATM   97  H1  UNL     1      -0.235  -2.983   4.102  1.00  0.00           H  
HETATM   98  H2  UNL     1       1.405  -3.484   3.694  1.00  0.00           H  
HETATM   99  H3  UNL     1       0.730  -2.188   2.716  1.00  0.00           H  
HETATM  100  H4  UNL     1       2.168  -5.499   3.664  1.00  0.00           H  
HETATM  101  H5  UNL     1       0.800  -6.285   4.489  1.00  0.00           H  
HETATM  102  H6  UNL     1      -1.977  -7.813  -0.043  1.00  0.00           H  
HETATM  103  H7  UNL     1      -0.191  -9.289  -0.745  1.00  0.00           H  
HETATM  104  H8  UNL     1       0.160  -8.577   0.852  1.00  0.00           H  
HETATM  105  H9  UNL     1       3.406  -8.141  -1.049  1.00  0.00           H  
HETATM  106  H10 UNL     1       2.614  -9.425  -0.106  1.00  0.00           H  
HETATM  107  H11 UNL     1      -2.011  -6.147  -1.632  1.00  0.00           H  
HETATM  108  H12 UNL     1      -2.495  -8.322  -2.375  1.00  0.00           H  
HETATM  109  H13 UNL     1      -0.729  -8.591  -2.702  1.00  0.00           H  
HETATM  110  H14 UNL     1      -1.933  -8.088  -4.687  1.00  0.00           H  
HETATM  111  H15 UNL     1       0.010  -7.190  -5.185  1.00  0.00           H  
HETATM  112  H16 UNL     1      -0.761  -5.678  -4.860  1.00  0.00           H  
HETATM  113  H17 UNL     1      -4.413  -7.482  -3.079  1.00  0.00           H  
HETATM  114  H18 UNL     1      -4.955  -5.970  -3.816  1.00  0.00           H  
HETATM  115  H19 UNL     1      -1.466  -1.577   2.743  1.00  0.00           H  
HETATM  116  H20 UNL     1      -2.143  -0.334   0.111  1.00  0.00           H  
HETATM  117  H21 UNL     1      -2.755   2.244   0.432  1.00  0.00           H  
HETATM  118  H22 UNL     1      -0.308   3.226   1.935  1.00  0.00           H  
HETATM  119  H23 UNL     1      -2.713   3.740   2.590  1.00  0.00           H  
HETATM  120  H24 UNL     1      -1.660   5.137   2.518  1.00  0.00           H  
HETATM  121  H25 UNL     1      -2.886   4.769   1.172  1.00  0.00           H  
HETATM  122  H26 UNL     1       0.076   2.944  -0.419  1.00  0.00           H  
HETATM  123  H27 UNL     1      -2.315   4.319  -0.741  1.00  0.00           H  
HETATM  124  H28 UNL     1       1.265   4.631   0.879  1.00  0.00           H  
HETATM  125  H29 UNL     1       0.280   7.085   0.035  1.00  0.00           H  
HETATM  126  H30 UNL     1       0.132   6.425   1.694  1.00  0.00           H  
HETATM  127  H31 UNL     1      -1.211   6.285   0.490  1.00  0.00           H  
HETATM  128  H32 UNL     1       3.096   5.535  -0.063  1.00  0.00           H  
HETATM  129  H33 UNL     1       3.145   5.576  -3.046  1.00  0.00           H  
HETATM  130  H34 UNL     1       5.976   5.283  -3.550  1.00  0.00           H  
HETATM  131  H35 UNL     1       7.707   3.735  -3.271  1.00  0.00           H  
HETATM  132  H36 UNL     1       7.295   3.650  -1.541  1.00  0.00           H  
HETATM  133  H37 UNL     1       6.152   1.999  -3.852  1.00  0.00           H  
HETATM  134  H38 UNL     1       5.379   1.988  -2.239  1.00  0.00           H  
HETATM  135  H39 UNL     1       7.808  -1.137   5.385  1.00  0.00           H  
HETATM  136  H40 UNL     1       6.339  -0.930   7.191  1.00  0.00           H  
HETATM  137  H41 UNL     1       5.148  -1.780   6.211  1.00  0.00           H  
HETATM  138  H42 UNL     1       4.309   0.375   7.083  1.00  0.00           H  
HETATM  139  H43 UNL     1       4.343   0.426   5.265  1.00  0.00           H  
HETATM  140  H44 UNL     1       6.486   1.613   7.094  1.00  0.00           H  
HETATM  141  H45 UNL     1       6.376   1.630   5.270  1.00  0.00           H  
HETATM  142  H46 UNL     1       3.079   1.960   4.850  1.00  0.00           H  
HETATM  143  H47 UNL     1       3.104   3.754   4.534  1.00  0.00           H  
HETATM  144  H48 UNL     1       4.419   2.667   3.889  1.00  0.00           H  
HETATM  145  H49 UNL     1       5.023   5.369   6.500  1.00  0.00           H  
HETATM  146  H50 UNL     1       5.837   4.693   5.086  1.00  0.00           H  
HETATM  147  H51 UNL     1       6.585   4.399   6.677  1.00  0.00           H  
HETATM  148  H52 UNL     1       8.949  -2.336   3.897  1.00  0.00           H  
HETATM  149  H53 UNL     1      10.155  -1.078  -1.569  1.00  0.00           H  
HETATM  150  H54 UNL     1       5.074   7.045  -2.762  1.00  0.00           H  
HETATM  151  H55 UNL     1       3.802   9.013  -2.769  1.00  0.00           H  
HETATM  152  H56 UNL     1       2.417   7.927  -2.663  1.00  0.00           H  
HETATM  153  H57 UNL     1       3.169   8.660  -1.153  1.00  0.00           H  
HETATM  154  H58 UNL     1       5.347   7.965  -0.547  1.00  0.00           H  
HETATM  155  H59 UNL     1      -4.009   0.912   1.217  1.00  0.00           H  
HETATM  156  H60 UNL     1      -4.999   0.674  -0.018  1.00  0.00           H  
HETATM  157  H61 UNL     1      -7.211  -0.044  -1.602  1.00  0.00           H  
HETATM  158  H62 UNL     1      -8.929   0.156   0.103  1.00  0.00           H  
HETATM  159  H63 UNL     1      -8.873  -1.593   0.433  1.00  0.00           H  
HETATM  160  H64 UNL     1      -9.224  -0.425  -2.188  1.00  0.00           H  
HETATM  161  H65 UNL     1      -7.102  -2.979  -0.666  1.00  0.00           H  
HETATM  162  H66 UNL     1      -8.046  -3.436  -2.476  1.00  0.00           H  
HETATM  163  H67 UNL     1      -4.941  -2.896  -1.212  1.00  0.00           H  
HETATM  164  H68 UNL     1      -6.092  -2.478  -3.740  1.00  0.00           H  
HETATM  165  H69 UNL     1      -5.329   0.019  -2.179  1.00  0.00           H  
HETATM  166  H70 UNL     1      -4.076   0.748  -3.187  1.00  0.00           H  
HETATM  167  H71 UNL     1      -0.483   1.700  -3.037  1.00  0.00           H  
HETATM  168  H72 UNL     1       1.007  -0.149  -2.981  1.00  0.00           H  
HETATM  169  H73 UNL     1      -0.251  -1.307  -2.500  1.00  0.00           H  
HETATM  170  H74 UNL     1       0.906  -0.288  -0.706  1.00  0.00           H  
HETATM  171  H75 UNL     1      -0.496  -0.647  -4.788  1.00  0.00           H  
HETATM  172  H76 UNL     1       0.809   0.803  -5.535  1.00  0.00           H  
HETATM  173  H77 UNL     1      -2.683   1.448  -4.858  1.00  0.00           H  
HETATM  174  H78 UNL     1      -2.263   1.132  -9.415  1.00  0.00           H  
HETATM  175  H79 UNL     1      -4.024   1.142  -9.219  1.00  0.00           H  
HETATM  176  H80 UNL     1      -3.960  -0.908  -4.884  1.00  0.00           H  
HETATM  177  H81 UNL     1      -2.359  -2.186  -3.388  1.00  0.00           H  
HETATM  178  H82 UNL     1      -6.023  -0.849   2.983  1.00  0.00           H  
HETATM  179  H83 UNL     1      -3.382  -0.327   6.229  1.00  0.00           H  
HETATM  180  H84 UNL     1      -2.120   0.204   4.091  1.00  0.00           H  
CONECT    1    2   97   98   99
CONECT    2    3    3   20
CONECT    3    4    5
CONECT    4  100  101
CONECT    5    6    6
CONECT    6    7   19
CONECT    7    8   12  102
CONECT    8    9  103  104
CONECT    9   10   11   11
CONECT   10  105  106
CONECT   12   13  107
CONECT   13   14  108  109
CONECT   14   15   16  110
CONECT   15  111  112
CONECT   16   17   18   18
CONECT   17  113  114
CONECT   19   20   20
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24  115
CONECT   24   25   65  116
CONECT   25   26   26   27
CONECT   27   28  117
CONECT   28   29   30  118
CONECT   29  119  120  121
CONECT   30   31   32  122
CONECT   31  123
CONECT   32   33   34  124
CONECT   33  125  126  127
CONECT   34   35   35   36
CONECT   36   37  128
CONECT   37   38   62  129
CONECT   38   39   39   40
CONECT   40   41  130
CONECT   41   42  131  132
CONECT   42   43  133  134
CONECT   43   44   44   61
CONECT   44   45
CONECT   45   46   60   60
CONECT   46   47   47   59
CONECT   47   48
CONECT   48   49   58   58
CONECT   49   50   50   51
CONECT   51   52  135
CONECT   52   53  136  137
CONECT   53   54  138  139
CONECT   54   55  140  141
CONECT   55   56   57
CONECT   56  142  143  144
CONECT   57  145  146  147
CONECT   58   59  148
CONECT   60   61  149
CONECT   62   63   64  150
CONECT   63  151  152  153
CONECT   64  154
CONECT   65   66   92  155
CONECT   66   67
CONECT   67   68   76  156
CONECT   68   69
CONECT   69   70   72  157
CONECT   70   71  158  159
CONECT   71  160
CONECT   72   73   74  161
CONECT   73  162
CONECT   74   75   76  163
CONECT   75  164
CONECT   76   77  165
CONECT   77   78
CONECT   78   79   90  166
CONECT   79   80
CONECT   80   81   83  167
CONECT   81   82  168  169
CONECT   82  170
CONECT   83   84   85  171
CONECT   84  172
CONECT   85   86   90  173
CONECT   86   87
CONECT   87   88   89   89
CONECT   88  174  175
CONECT   90   91  176
CONECT   91  177
CONECT   92   93   93   96
CONECT   93   94  178
CONECT   94   95   95
CONECT   95   96  179
CONECT   96  180
END
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SMILES for HMDB0014435 (Bleomycin)

C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)C1=C(C)C(N)=NC(=N1)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCC[S+](C)C
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INCHI for HMDB0014435 (Bleomycin)

InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29?,30?,34-,35-,36-,37?,38?,39?,40?,41-,42?,43?,53?,54?/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
BleocinHMDB
BleomicinHMDB
Bleomycin a2HMDB
Bleomycin sulfateHMDB
Bleomycin sulphateHMDB
BLMHMDB
Almirall brand OF bleomycin sulfateHMDB
Bleo cellHMDB
Bleo-cellHMDB
BLEOcellHMDB
Bellon brand OF bleomycin sulfateHMDB
Bellon, bléomycineHMDB
BlanoxanHMDB
BlenoxaneHMDB
BleolemHMDB
BleomicinaHMDB
Bleomycin a(2)HMDB
Bleomycin b(2)HMDB
Bleomycin b2HMDB
BleomycinsHMDB
Bleomycinum mackHMDB
Bléomycine bellonHMDB
Bristol myers squibb brand OF bleomycin sulfateHMDB
Bristol-myers squibb brand OF bleomycin sulfateHMDB
Bull brand OF bleomycin sulfateHMDB
Lemery brand OF bleomycin sulfateHMDB
Lundbeck brand OF bleomycin sulfateHMDB
Mack brand OF bleomycin sulfateHMDB
Mack, bleomycinumHMDB
Sulfate, bleomycinHMDB
Cell pharm brand OF bleomycin sulfateHMDB
BleomycinMeSH
Chemical FormulaC55H84N17O21S3
Average Molecular Weight1415.552
Monoisotopic Molecular Weight1414.518979905
IUPAC Name(3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S,3R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-[(3-{[4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium
Traditional Namebleomycin
CAS Registry Number11056-06-7
SMILES
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)C1=C(C)C(N)=NC(=N1)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCC[S+](C)C
InChI Identifier
InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29?,30?,34-,35-,36-,37?,38?,39?,40?,41-,42?,43?,53?,54?/m0/s1
InChI KeyOYVAGSVQBOHSSS-WXFSZRTFSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid glycopeptides. Hybrid glycopeptides are compounds containing a carbohydrate component linked to a hybrid peptide component.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid glycopeptides
Alternative Parents
Substituents
  • Hybrid glycopeptide
  • Histidine or derivatives
  • Fatty acyl glycoside of mono- or disaccharide
  • Fatty acyl glycoside
  • N-acyl-alpha amino acid or derivatives
  • Gamma amino acid or derivatives
  • Alpha-amino acid amide
  • Beta amino acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Pyrimidine-6-carboxylic acid or derivatives
  • 2-heteroaryl carboxamide
  • Thiazolecarboxamide
  • Thiazolecarboxylic acid or derivatives
  • Aralkylamine
  • 2,4-disubstituted 1,3-thiazole
  • Aminopyrimidine
  • Fatty amide
  • Fatty acyl
  • N-acyl-amine
  • Imidolactam
  • Oxane
  • Pyrimidine
  • Azole
  • Carbamic acid ester
  • Heteroaromatic compound
  • Thiazole
  • Imidazole
  • Secondary alcohol
  • Carboxamide group
  • Carbonic acid derivative
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Organoheterocyclic compound
  • Secondary aliphatic amine
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Azacycle
  • Secondary amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organosulfur compound
  • Primary alcohol
  • Primary amine
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point71 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.028 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.028 g/LALOGPS
logP-0.52ALOGPS
logP-9.7ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.34ChemAxon
pKa (Strongest Basic)7.67ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area627.07 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity344.16 m³·mol⁻¹ChemAxon
Polarizability142.03 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]+361.65930932474
DeepCCS[M-H]-359.93630932474
DeepCCS[M-2H]-393.96730932474
DeepCCS[M+Na]+367.82130932474

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, 2022.0.45 minutes32390414
Predicted by Siyang on May 30, 202216.2086 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.44 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid872.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid888.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid239.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid76.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid242.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid128.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid586.4 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 Acid507.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)2177.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1041.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid146.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1329.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid383.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid567.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1003.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1646.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water784.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bleomycin 10V, Positive-QTOFsplash10-0002-5519000000-a9e7e590fae8c464ce362017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bleomycin 20V, Positive-QTOFsplash10-05fr-5918000000-5ca154887c83cf9831422017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bleomycin 40V, Positive-QTOFsplash10-05fr-5925010000-dfb06a8f5285854a78782017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bleomycin 10V, Positive-QTOFsplash10-052b-2009100001-5547a667899fb11dad812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bleomycin 20V, Positive-QTOFsplash10-0bt9-0009400042-5683bd6165401e99baa92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bleomycin 40V, Positive-QTOFsplash10-0cdl-2129410101-b208548fe3870fadd6fe2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00290 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00290 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00290
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4514492
KEGG Compound IDC06854
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBleomycin
METLIN IDNot Available
PubChem Compound5360373
PDB IDNot Available
ChEBI ID22907
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 References
  1. Claussen CA, Long EC: Nucleic Acid recognition by metal complexes of bleomycin. Chem Rev. 1999 Sep 8;99(9):2797-816. [PubMed:11749501 ]

Enzymes

Enzyme Details
1. DNA ligase 3
General function:
Involved in DNA ligase (ATP) activity
Specific function:
Interacts with DNA-repair protein XRCC1 and can correct defective DNA strand-break repair and sister chromatid exchange following treatment with ionizing radiation and alkylating agents.
Gene Name:
LIG3
Uniprot ID:
P49916
Molecular weight:
106017.03
References
  1. Rose JL, Reeves KC, Likhotvorik RI, Hoyt DG: Base excision repair proteins are required for integrin-mediated suppression of bleomycin-induced DNA breakage in murine lung endothelial cells. J Pharmacol Exp Ther. 2007 Apr;321(1):318-26. Epub 2007 Jan 3. [PubMed:17202402 ]
Enzyme Details
2. DNA ligase 1
General function:
Involved in DNA ligase (ATP) activity
Specific function:
DNA ligase that seals nicks in double-stranded DNA during DNA replication, DNA recombination and DNA repair.
Gene Name:
LIG1
Uniprot ID:
P18858
Molecular weight:
101735.11
References
  1. Rose JL, Reeves KC, Likhotvorik RI, Hoyt DG: Base excision repair proteins are required for integrin-mediated suppression of bleomycin-induced DNA breakage in murine lung endothelial cells. J Pharmacol Exp Ther. 2007 Apr;321(1):318-26. Epub 2007 Jan 3. [PubMed:17202402 ]