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Showing metabocard for Setmelanotide (HMDB0304856)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 20:06:20 UTC
Update Date2021-09-24 20:06:20 UTC
HMDB IDHMDB0304856
Secondary Accession NumbersNone
Metabolite Identification
Common NameSetmelanotide
DescriptionSetmelanotide belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Setmelanotide.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304856 (Setmelanotide)


  Mrv1652310201622402D          

 78 82  0  0  1  0            999 V2000
    5.2019   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -1.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4042   -0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276    0.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -0.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -0.7328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5598   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -1.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -1.8772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9100   -2.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -3.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   -2.8127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902   -3.5923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8003   -3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3404   -3.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704   -4.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303   -5.1514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7201   -4.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501   -4.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -5.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -5.4632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0999   -4.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -4.5277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.7482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -2.8127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1294   -2.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -3.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -1.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -3.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -4.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.8395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3193   -4.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -5.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -5.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3994   -5.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8003   -5.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6105   -6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7792   -6.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2769   -7.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303   -2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602   -2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8003   -1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303   -0.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8003    0.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8805   -0.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    1.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    1.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  2 30  1  0  0  0  0
 27 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 74 78  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304856 (Setmelanotide)

HMDB0304856
     RDKit          3D
Setmelanotide
146150  0  0  0  0  0  0  0  0999 V2000
    9.6543    0.8359    3.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8394    1.2360    1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6465    2.4605    1.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318    0.2645    1.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5413    0.6021   -0.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0953   -0.0071   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945    0.4706   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5521    1.9642   -1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9266    2.3721   -1.9809 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9388    2.2742   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1125    1.8261   -1.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6254    2.6974    0.3372 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575    0.1315    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866   -0.3976    1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1431    0.2769   -0.7601 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.1881   -0.5122 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8349    0.9308   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    2.5597   -0.9106 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237    3.9665   -1.2723 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    3.9916    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    4.6710    0.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1304    6.1044    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    6.4298    1.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    7.0443   -0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    4.6439   -1.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    3.6568   -1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    3.2395   -3.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    2.9820   -1.5110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6431    3.8008   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234    5.0915   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    5.5824   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982    6.8290   -2.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    7.1564   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193    8.2766   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1661    8.3390    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238    7.2895    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199    6.1857    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    6.0747   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    1.6812   -1.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    0.4384   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -0.4939   -1.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435    0.1800   -0.5447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4906    0.5395    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8266    0.4004    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4715   -0.9298    1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7428   -0.8276    2.3042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5864   -1.9519    2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9803   -2.2772    3.6549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0299   -2.7503    1.3756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098   -1.1382   -0.8706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -2.4289   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6172   -3.2577   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -3.1349   -0.2036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8371   -3.8829   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -4.8776   -1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -6.1435   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -7.0645   -1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042   -6.7346   -2.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8375   -5.4535   -3.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584   -4.5425   -2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -2.5527    0.5935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -3.1405    1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -2.6291    2.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -4.3273    1.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0544   -5.5205    2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -6.6820    1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -7.9139    2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -8.7036    1.9805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -7.9485    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -6.7256    1.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -4.0065    1.7040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634   -3.0361    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -2.3114    1.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -2.7936   -0.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6296   -1.6909   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -2.6017   -0.9622 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -1.4079   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -1.3280   -2.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7294    1.0497    3.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3096    1.4250    4.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5247   -0.7487    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9373    2.1944   -2.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1844    2.7503   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8375    1.7622   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8977    3.4334    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1170    2.2817    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0304856 (Setmelanotide)


  Mrv1652310201622402D          

 78 82  0  0  1  0            999 V2000
    5.2019   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -1.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4042   -0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276    0.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -0.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -0.7328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5598   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -1.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -1.8772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9100   -2.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -3.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   -2.8127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902   -3.5923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8003   -3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3404   -3.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704   -4.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4501   -4.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3699   -5.4632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0999   -4.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -4.5277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.7482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -2.8127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1294   -2.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -3.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -1.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -3.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -4.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.8395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3193   -4.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -5.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3488   -4.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -5.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -6.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -5.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -6.8664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8003   -5.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6105   -6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128   -5.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9351   -5.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7792   -6.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9605   -6.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6396   -7.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1373   -8.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9560   -8.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2769   -7.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303   -2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602   -2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8003   -1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303   -0.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8003    0.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8805   -0.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8181    1.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    1.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
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  2 30  1  0  0  0  0
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 39 40  2  0  0  0  0
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 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 22 46  1  6  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 18 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 50 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 53 58  2  0  0  0  0
 14 59  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
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 10 66  1  6  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
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 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 67 72  1  0  0  0  0
  6 73  1  6  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 74 78  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304856

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CN=CN2)NC1=O)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H68N18O9S2/c1-26-41(70)63-37(20-30-22-55-25-59-30)46(75)64-35(18-28-10-4-3-5-11-28)44(73)62-34(15-9-17-57-49(53)54)43(72)65-36(19-29-21-58-32-13-7-6-12-31(29)32)45(74)66-38(40(50)69)23-77-78-24-39(47(76)60-26)67-42(71)33(61-27(2)68)14-8-16-56-48(51)52/h3-7,10-13,21-22,25-26,33-39,58H,8-9,14-20,23-24H2,1-2H3,(H2,50,69)(H,55,59)(H,60,76)(H,61,68)(H,62,73)(H,63,70)(H,64,75)(H,65,72)(H,66,74)(H,67,71)(H4,51,52,56)(H4,53,54,57)/t26-,33+,34+,35-,36+,37+,38+,39+/m1/s1

> <INCHI_KEY>
HDHDTKMUACZDAA-PHNIDTBTSA-N

> <FORMULA>
C49H68N18O9S2

> <MOLECULAR_WEIGHT>
1117.32

> <EXACT_MASS>
1116.48580819

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
114.33128691698701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7S,10S,13R,16S,19R,22R)-13-benzyl-22-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-10-(3-carbamimidamidopropyl)-16-[(1H-imidazol-5-yl)methyl]-7-[(1H-indol-3-yl)methyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamide

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-5.427870443624778

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.268944261275902

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.97639001185886

> <JCHEM_PKA_STRONGEST_BASIC>
11.684318419866154

> <JCHEM_POLAR_SURFACE_AREA>
444.1599999999999

> <JCHEM_REFRACTIVITY>
311.4601

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7S,10S,13R,16S,19R,22R)-13-benzyl-22-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-10-(3-carbamimidamidopropyl)-16-(3H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304856 (Setmelanotide)

HMDB0304856
     RDKit          3D
Setmelanotide
146150  0  0  0  0  0  0  0  0999 V2000
    9.6543    0.8359    3.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8394    1.2360    1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6465    2.4605    1.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318    0.2645    1.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5413    0.6021   -0.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0953   -0.0071   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945    0.4706   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5521    1.9642   -1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9266    2.3721   -1.9809 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9388    2.2742   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1125    1.8261   -1.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6254    2.6974    0.3372 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575    0.1315    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866   -0.3976    1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1431    0.2769   -0.7601 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.1881   -0.5122 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8349    0.9308   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    2.5597   -0.9106 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237    3.9665   -1.2723 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    3.9916    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    4.6710    0.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1304    6.1044    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    6.4298    1.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    7.0443   -0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    4.6439   -1.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    3.6568   -1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    3.2395   -3.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    2.9820   -1.5110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6431    3.8008   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234    5.0915   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    5.5824   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982    6.8290   -2.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    7.1564   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193    8.2766   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1661    8.3390    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238    7.2895    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199    6.1857    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    6.0747   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    1.6812   -1.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    0.4384   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -0.4939   -1.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435    0.1800   -0.5447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4906    0.5395    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8266    0.4004    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4715   -0.9298    1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7428   -0.8276    2.3042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5864   -1.9519    2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9803   -2.2772    3.6549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0299   -2.7503    1.3756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098   -1.1382   -0.8706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -2.4289   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6172   -3.2577   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -3.1349   -0.2036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8371   -3.8829   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -4.8776   -1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -6.1435   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -7.0645   -1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042   -6.7346   -2.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8375   -5.4535   -3.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584   -4.5425   -2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -2.5527    0.5935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -3.1405    1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -2.6291    2.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -4.3273    1.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0544   -5.5205    2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -6.6820    1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -7.9139    2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -8.7036    1.9805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -7.9485    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -6.7256    1.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -4.0065    1.7040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634   -3.0361    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -2.3114    1.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -2.7936   -0.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6296   -1.6909   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -2.6017   -0.9622 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -1.4079   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -1.3280   -2.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7294    1.0497    3.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3096    1.4250    4.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4716   -0.2326    3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247   -0.7487    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5088    1.7182   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0301   -1.1151   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510    0.3285   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1508    0.2409   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9486    0.0051   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2277    2.5112   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373    2.1944   -2.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1844    2.7503   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8375    1.7622   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8977    3.4334    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1170    2.2817    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889    0.7233   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -0.4414    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    0.7412   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.9282   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    4.4311    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    2.9234    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    4.2512    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    7.1078    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    5.9477    2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    5.5301   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194    2.9648   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    3.8521    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398    3.2484   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    5.1119   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656    7.4593   -3.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7740    9.1360   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7265    9.2015    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4329    7.3161    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060    5.3686    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    1.6657   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762    0.9841   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    1.5379    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -0.1619    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5545    1.0946    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8211    0.8727    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8451   -1.0896    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8996   -1.7589    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0025    0.0855    2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5887   -3.0667    3.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4891   -3.5363    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9718   -2.5515    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297   -1.0845   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261   -4.0983    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -3.0874   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -4.1951   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -6.4015   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863   -8.0849   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -7.4738   -2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6324   -5.1953   -3.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9444   -3.5611   -3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -1.5003    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -4.7235    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -5.8039    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -5.2970    3.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -8.2865    3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -8.3104    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -5.9529    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -4.5508    2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -3.7321   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -2.0836   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -0.9737   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -1.2624   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -3.5174   -1.0814 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 10 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 28 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 47 49  1  0
 42 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 53 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 64 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 77 78  2  0
 77 16  1  0
 38 30  1  0
 60 55  1  0
 70 66  1  0
 38 33  1  0
  1 79  1  0
  1 80  1  0
  1 81  1  0
  4 82  1  0
  5 83  1  6
  6 84  1  0
  6 85  1  0
  7 86  1  0
  7 87  1  0
  8 88  1  0
  8 89  1  0
  9 90  1  0
 11 91  1  0
 12 92  1  0
 12 93  1  0
 15 94  1  0
 16 95  1  1
 17 96  1  0
 17 97  1  0
 20 98  1  0
 20 99  1  0
 21100  1  1
 23101  1  0
 23102  1  0
 25103  1  0
 28104  1  6
 29105  1  0
 29106  1  0
 31107  1  0
 32108  1  0
 34109  1  0
 35110  1  0
 36111  1  0
 37112  1  0
 39113  1  0
 42114  1  6
 43115  1  0
 43116  1  0
 44117  1  0
 44118  1  0
 45119  1  0
 45120  1  0
 46121  1  0
 48122  1  0
 49123  1  0
 49124  1  0
 50125  1  0
 53126  1  1
 54127  1  0
 54128  1  0
 56129  1  0
 57130  1  0
 58131  1  0
 59132  1  0
 60133  1  0
 61134  1  0
 64135  1  6
 65136  1  0
 65137  1  0
 67138  1  0
 69139  1  0
 70140  1  0
 71141  1  0
 74142  1  6
 75143  1  0
 75144  1  0
 75145  1  0
 76146  1  0
M  END
Download

PDB for HMDB0304856 (Setmelanotide)

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       9.710  -2.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.251  -2.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.221  -0.644   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.958   0.237   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       9.676  -0.140   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.605  -1.368   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.245  -1.758   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.410  -0.227   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      12.749  -3.213   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.261  -3.504   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.765  -4.959   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.757  -6.123   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      16.278  -5.250   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      16.782  -6.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.294  -6.997   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.302  -5.832   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      18.798  -8.452   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      17.790  -9.616   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.278  -9.325   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.774  -7.870   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      15.269 -10.489   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.757 -10.198   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.253  -8.743   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      11.741  -8.452   0.000  0.00  0.00           S+0
HETATM   25  S   UNK     0      11.237  -6.997   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0       9.725  -6.706   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.220  -5.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.708  -4.959   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.700  -6.123   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       7.204  -3.504   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       8.212  -6.415   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.716  -7.870   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.229  -8.161   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.708  -9.034   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.196  -8.743   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.188  -9.907   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.676  -9.616   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       2.667 -10.780   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       1.155 -10.489   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       0.147 -11.653   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       0.651  -9.034   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       8.212 -10.489   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       9.725 -10.780   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.733  -9.616   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.229 -12.235   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.749 -11.362   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.237 -11.071   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      13.253 -12.817   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      18.294 -11.071   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.806 -11.362   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.931 -10.310   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      22.279 -11.054   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      21.988 -12.566   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.460 -12.757   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.861 -14.175   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.790 -15.403   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.318 -15.213   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.917 -13.794   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.790  -5.541   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.286  -4.086   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.294  -2.922   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      17.790  -1.467   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      18.798  -0.303   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      18.294   1.152   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      20.310  -0.594   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      15.269  -2.340   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.765  -0.885   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      13.253  -0.594   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.749   0.861   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      13.757   2.025   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      15.269   1.734   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      15.774   0.279   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      11.447  -0.078   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.751   1.295   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       9.231   1.540   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0       8.994   3.062   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      10.368   3.757   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      11.454   2.666   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   73                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   66                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   59                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   49                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   46                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    2                                                       
CONECT   31   27   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   34   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   22   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   18   50                                                       
CONECT   50   49   51   54                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   50   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   53                                                       
CONECT   59   14   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   10   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   67                                                       
CONECT   73    6   74                                                       
CONECT   74   73   75   78                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   74                                                       
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END
Download

3D PDB for HMDB0304856 (Setmelanotide)

COMPND    HMDB0304856
HETATM    1  C1  UNL     1       9.654   0.836   3.156  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.839   1.236   1.973  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.646   2.461   1.822  1.00  0.00           O  
HETATM    4  N1  UNL     1       8.332   0.264   1.097  1.00  0.00           N  
HETATM    5  C3  UNL     1       7.541   0.602  -0.058  1.00  0.00           C  
HETATM    6  C4  UNL     1       8.095  -0.007  -1.306  1.00  0.00           C  
HETATM    7  C5  UNL     1       9.494   0.471  -1.552  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.552   1.964  -1.728  1.00  0.00           C  
HETATM    9  N2  UNL     1      10.927   2.372  -1.981  1.00  0.00           N  
HETATM   10  C7  UNL     1      11.939   2.274  -0.988  1.00  0.00           C  
HETATM   11  N3  UNL     1      13.113   1.826  -1.226  1.00  0.00           N  
HETATM   12  N4  UNL     1      11.625   2.697   0.337  1.00  0.00           N  
HETATM   13  C8  UNL     1       6.157   0.132   0.214  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.887  -0.398   1.305  1.00  0.00           O  
HETATM   15  N5  UNL     1       5.143   0.277  -0.760  1.00  0.00           N  
HETATM   16  C9  UNL     1       3.761  -0.188  -0.512  1.00  0.00           C  
HETATM   17  C10 UNL     1       2.835   0.931  -0.813  1.00  0.00           C  
HETATM   18  S1  UNL     1       3.616   2.560  -0.911  1.00  0.00           S  
HETATM   19  S2  UNL     1       2.024   3.966  -1.272  1.00  0.00           S  
HETATM   20  C11 UNL     1       0.988   3.992   0.181  1.00  0.00           C  
HETATM   21  C12 UNL     1      -0.341   4.671   0.011  1.00  0.00           C  
HETATM   22  C13 UNL     1      -0.130   6.104   0.436  1.00  0.00           C  
HETATM   23  N6  UNL     1       0.400   6.430   1.714  1.00  0.00           N  
HETATM   24  O3  UNL     1      -0.419   7.044  -0.329  1.00  0.00           O  
HETATM   25  N7  UNL     1      -0.886   4.644  -1.304  1.00  0.00           N  
HETATM   26  C14 UNL     1      -1.604   3.657  -1.969  1.00  0.00           C  
HETATM   27  O4  UNL     1      -1.179   3.240  -3.111  1.00  0.00           O  
HETATM   28  C15 UNL     1      -2.866   2.982  -1.511  1.00  0.00           C  
HETATM   29  C16 UNL     1      -3.643   3.801  -0.539  1.00  0.00           C  
HETATM   30  C17 UNL     1      -4.023   5.091  -1.131  1.00  0.00           C  
HETATM   31  C18 UNL     1      -3.747   5.582  -2.387  1.00  0.00           C  
HETATM   32  N8  UNL     1      -4.298   6.829  -2.501  1.00  0.00           N  
HETATM   33  C19 UNL     1      -4.921   7.156  -1.356  1.00  0.00           C  
HETATM   34  C20 UNL     1      -5.619   8.277  -0.960  1.00  0.00           C  
HETATM   35  C21 UNL     1      -6.166   8.339   0.312  1.00  0.00           C  
HETATM   36  C22 UNL     1      -6.024   7.289   1.200  1.00  0.00           C  
HETATM   37  C23 UNL     1      -5.320   6.186   0.769  1.00  0.00           C  
HETATM   38  C24 UNL     1      -4.754   6.075  -0.493  1.00  0.00           C  
HETATM   39  N9  UNL     1      -2.469   1.681  -1.064  1.00  0.00           N  
HETATM   40  C25 UNL     1      -3.109   0.438  -1.186  1.00  0.00           C  
HETATM   41  O5  UNL     1      -2.527  -0.494  -1.869  1.00  0.00           O  
HETATM   42  C26 UNL     1      -4.443   0.180  -0.545  1.00  0.00           C  
HETATM   43  C27 UNL     1      -4.491   0.540   0.911  1.00  0.00           C  
HETATM   44  C28 UNL     1      -5.827   0.400   1.565  1.00  0.00           C  
HETATM   45  C29 UNL     1      -6.472  -0.930   1.557  1.00  0.00           C  
HETATM   46  N10 UNL     1      -7.743  -0.828   2.304  1.00  0.00           N  
HETATM   47  C30 UNL     1      -8.586  -1.952   2.476  1.00  0.00           C  
HETATM   48  N11 UNL     1      -8.980  -2.277   3.655  1.00  0.00           N  
HETATM   49  N12 UNL     1      -9.030  -2.750   1.376  1.00  0.00           N  
HETATM   50  N13 UNL     1      -4.910  -1.138  -0.871  1.00  0.00           N  
HETATM   51  C31 UNL     1      -4.583  -2.429  -0.511  1.00  0.00           C  
HETATM   52  O6  UNL     1      -5.617  -3.258  -0.413  1.00  0.00           O  
HETATM   53  C32 UNL     1      -3.329  -3.135  -0.204  1.00  0.00           C  
HETATM   54  C33 UNL     1      -2.837  -3.883  -1.468  1.00  0.00           C  
HETATM   55  C34 UNL     1      -3.852  -4.878  -1.857  1.00  0.00           C  
HETATM   56  C35 UNL     1      -3.823  -6.143  -1.358  1.00  0.00           C  
HETATM   57  C36 UNL     1      -4.783  -7.064  -1.717  1.00  0.00           C  
HETATM   58  C37 UNL     1      -5.804  -6.735  -2.594  1.00  0.00           C  
HETATM   59  C38 UNL     1      -5.838  -5.454  -3.104  1.00  0.00           C  
HETATM   60  C39 UNL     1      -4.858  -4.543  -2.727  1.00  0.00           C  
HETATM   61  N14 UNL     1      -2.348  -2.553   0.594  1.00  0.00           N  
HETATM   62  C40 UNL     1      -1.452  -3.141   1.541  1.00  0.00           C  
HETATM   63  O7  UNL     1      -1.319  -2.629   2.721  1.00  0.00           O  
HETATM   64  C41 UNL     1      -0.604  -4.327   1.337  1.00  0.00           C  
HETATM   65  C42 UNL     1      -1.054  -5.520   2.203  1.00  0.00           C  
HETATM   66  C43 UNL     1      -0.145  -6.682   1.917  1.00  0.00           C  
HETATM   67  C44 UNL     1      -0.192  -7.914   2.510  1.00  0.00           C  
HETATM   68  N15 UNL     1       0.789  -8.704   1.981  1.00  0.00           N  
HETATM   69  C45 UNL     1       1.440  -7.949   1.058  1.00  0.00           C  
HETATM   70  N16 UNL     1       0.863  -6.726   1.029  1.00  0.00           N  
HETATM   71  N17 UNL     1       0.793  -4.007   1.704  1.00  0.00           N  
HETATM   72  C46 UNL     1       1.563  -3.036   1.030  1.00  0.00           C  
HETATM   73  O8  UNL     1       2.296  -2.311   1.788  1.00  0.00           O  
HETATM   74  C47 UNL     1       1.594  -2.794  -0.430  1.00  0.00           C  
HETATM   75  C48 UNL     1       0.630  -1.691  -0.858  1.00  0.00           C  
HETATM   76  N18 UNL     1       2.926  -2.602  -0.962  1.00  0.00           N  
HETATM   77  C49 UNL     1       3.553  -1.408  -1.336  1.00  0.00           C  
HETATM   78  O9  UNL     1       4.018  -1.328  -2.532  1.00  0.00           O  
HETATM   79  H1  UNL     1      10.729   1.050   3.003  1.00  0.00           H  
HETATM   80  H2  UNL     1       9.310   1.425   4.027  1.00  0.00           H  
HETATM   81  H3  UNL     1       9.472  -0.233   3.439  1.00  0.00           H  
HETATM   82  H4  UNL     1       8.525  -0.749   1.273  1.00  0.00           H  
HETATM   83  H5  UNL     1       7.509   1.718  -0.200  1.00  0.00           H  
HETATM   84  H6  UNL     1       8.030  -1.115  -1.303  1.00  0.00           H  
HETATM   85  H7  UNL     1       7.451   0.328  -2.172  1.00  0.00           H  
HETATM   86  H8  UNL     1      10.151   0.241  -0.664  1.00  0.00           H  
HETATM   87  H9  UNL     1       9.949   0.005  -2.454  1.00  0.00           H  
HETATM   88  H10 UNL     1       9.228   2.511  -0.839  1.00  0.00           H  
HETATM   89  H11 UNL     1       8.937   2.194  -2.629  1.00  0.00           H  
HETATM   90  H12 UNL     1      11.184   2.750  -2.926  1.00  0.00           H  
HETATM   91  H13 UNL     1      13.837   1.762  -0.488  1.00  0.00           H  
HETATM   92  H14 UNL     1      10.898   3.433   0.507  1.00  0.00           H  
HETATM   93  H15 UNL     1      12.117   2.282   1.156  1.00  0.00           H  
HETATM   94  H16 UNL     1       5.389   0.723  -1.666  1.00  0.00           H  
HETATM   95  H17 UNL     1       3.775  -0.441   0.581  1.00  0.00           H  
HETATM   96  H18 UNL     1       2.368   0.741  -1.808  1.00  0.00           H  
HETATM   97  H19 UNL     1       2.003   0.928  -0.073  1.00  0.00           H  
HETATM   98  H20 UNL     1       1.516   4.431   1.077  1.00  0.00           H  
HETATM   99  H21 UNL     1       0.797   2.923   0.484  1.00  0.00           H  
HETATM  100  H22 UNL     1      -0.989   4.251   0.811  1.00  0.00           H  
HETATM  101  H23 UNL     1       1.187   7.108   1.861  1.00  0.00           H  
HETATM  102  H24 UNL     1      -0.044   5.948   2.545  1.00  0.00           H  
HETATM  103  H25 UNL     1      -0.710   5.530  -1.887  1.00  0.00           H  
HETATM  104  H26 UNL     1      -3.519   2.965  -2.441  1.00  0.00           H  
HETATM  105  H27 UNL     1      -3.271   3.852   0.479  1.00  0.00           H  
HETATM  106  H28 UNL     1      -4.640   3.248  -0.426  1.00  0.00           H  
HETATM  107  H29 UNL     1      -3.191   5.112  -3.194  1.00  0.00           H  
HETATM  108  H30 UNL     1      -4.266   7.459  -3.324  1.00  0.00           H  
HETATM  109  H31 UNL     1      -5.774   9.136  -1.596  1.00  0.00           H  
HETATM  110  H32 UNL     1      -6.726   9.201   0.671  1.00  0.00           H  
HETATM  111  H33 UNL     1      -6.433   7.316   2.179  1.00  0.00           H  
HETATM  112  H34 UNL     1      -5.206   5.369   1.460  1.00  0.00           H  
HETATM  113  H35 UNL     1      -1.499   1.666  -0.575  1.00  0.00           H  
HETATM  114  H36 UNL     1      -5.076   0.984  -1.033  1.00  0.00           H  
HETATM  115  H37 UNL     1      -4.038   1.538   1.113  1.00  0.00           H  
HETATM  116  H38 UNL     1      -3.804  -0.162   1.485  1.00  0.00           H  
HETATM  117  H39 UNL     1      -6.555   1.095   1.015  1.00  0.00           H  
HETATM  118  H40 UNL     1      -5.821   0.873   2.595  1.00  0.00           H  
HETATM  119  H41 UNL     1      -6.845  -1.090   0.505  1.00  0.00           H  
HETATM  120  H42 UNL     1      -5.900  -1.759   1.960  1.00  0.00           H  
HETATM  121  H43 UNL     1      -8.003   0.085   2.699  1.00  0.00           H  
HETATM  122  H44 UNL     1      -9.589  -3.067   3.903  1.00  0.00           H  
HETATM  123  H45 UNL     1      -8.489  -3.536   0.961  1.00  0.00           H  
HETATM  124  H46 UNL     1      -9.972  -2.551   0.929  1.00  0.00           H  
HETATM  125  H47 UNL     1      -5.730  -1.084  -1.598  1.00  0.00           H  
HETATM  126  H48 UNL     1      -3.626  -4.098   0.414  1.00  0.00           H  
HETATM  127  H49 UNL     1      -2.896  -3.087  -2.275  1.00  0.00           H  
HETATM  128  H50 UNL     1      -1.819  -4.195  -1.451  1.00  0.00           H  
HETATM  129  H51 UNL     1      -3.027  -6.401  -0.674  1.00  0.00           H  
HETATM  130  H52 UNL     1      -4.786  -8.085  -1.333  1.00  0.00           H  
HETATM  131  H53 UNL     1      -6.561  -7.474  -2.870  1.00  0.00           H  
HETATM  132  H54 UNL     1      -6.632  -5.195  -3.788  1.00  0.00           H  
HETATM  133  H55 UNL     1      -4.944  -3.561  -3.166  1.00  0.00           H  
HETATM  134  H56 UNL     1      -2.188  -1.500   0.538  1.00  0.00           H  
HETATM  135  H57 UNL     1      -0.530  -4.723   0.335  1.00  0.00           H  
HETATM  136  H58 UNL     1      -2.059  -5.804   1.876  1.00  0.00           H  
HETATM  137  H59 UNL     1      -0.939  -5.297   3.269  1.00  0.00           H  
HETATM  138  H60 UNL     1      -0.861  -8.287   3.279  1.00  0.00           H  
HETATM  139  H61 UNL     1       2.275  -8.310   0.471  1.00  0.00           H  
HETATM  140  H62 UNL     1       1.151  -5.953   0.419  1.00  0.00           H  
HETATM  141  H63 UNL     1       1.181  -4.551   2.508  1.00  0.00           H  
HETATM  142  H64 UNL     1       1.136  -3.732  -0.894  1.00  0.00           H  
HETATM  143  H65 UNL     1      -0.339  -2.084  -1.223  1.00  0.00           H  
HETATM  144  H66 UNL     1       0.548  -0.974  -0.048  1.00  0.00           H  
HETATM  145  H67 UNL     1       1.105  -1.262  -1.791  1.00  0.00           H  
HETATM  146  H68 UNL     1       3.474  -3.517  -1.081  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3    3    4
CONECT    4    5   82
CONECT    5    6   13   83
CONECT    6    7   84   85
CONECT    7    8   86   87
CONECT    8    9   88   89
CONECT    9   10   90
CONECT   10   11   11   12
CONECT   11   91
CONECT   12   92   93
CONECT   13   14   14   15
CONECT   15   16   94
CONECT   16   17   77   95
CONECT   17   18   96   97
CONECT   18   19
CONECT   19   20
CONECT   20   21   98   99
CONECT   21   22   25  100
CONECT   22   23   24   24
CONECT   23  101  102
CONECT   25   26  103
CONECT   26   27   27   28
CONECT   28   29   39  104
CONECT   29   30  105  106
CONECT   30   31   31   38
CONECT   31   32  107
CONECT   32   33  108
CONECT   33   34   34   38
CONECT   34   35  109
CONECT   35   36   36  110
CONECT   36   37  111
CONECT   37   38   38  112
CONECT   39   40  113
CONECT   40   41   41   42
CONECT   42   43   50  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47  121
CONECT   47   48   48   49
CONECT   48  122
CONECT   49  123  124
CONECT   50   51  125
CONECT   51   52   52   53
CONECT   53   54   61  126
CONECT   54   55  127  128
CONECT   55   56   56   60
CONECT   56   57  129
CONECT   57   58   58  130
CONECT   58   59  131
CONECT   59   60   60  132
CONECT   60  133
CONECT   61   62  134
CONECT   62   63   63   64
CONECT   64   65   71  135
CONECT   65   66  136  137
CONECT   66   67   67   70
CONECT   67   68  138
CONECT   68   69   69
CONECT   69   70  139
CONECT   70  140
CONECT   71   72  141
CONECT   72   73   73   74
CONECT   74   75   76  142
CONECT   75  143  144  145
CONECT   76   77  146
CONECT   77   78   78
END
Download

SMILES for HMDB0304856 (Setmelanotide)

C[C@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CN=CN2)NC1=O)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Download

INCHI for HMDB0304856 (Setmelanotide)

InChI=1S/C49H68N18O9S2/c1-26-41(70)63-37(20-30-22-55-25-59-30)46(75)64-35(18-28-10-4-3-5-11-28)44(73)62-34(15-9-17-57-49(53)54)43(72)65-36(19-29-21-58-32-13-7-6-12-31(29)32)45(74)66-38(40(50)69)23-77-78-24-39(47(76)60-26)67-42(71)33(61-27(2)68)14-8-16-56-48(51)52/h3-7,10-13,21-22,25-26,33-39,58H,8-9,14-20,23-24H2,1-2H3,(H2,50,69)(H,55,59)(H,60,76)(H,61,68)(H,62,73)(H,63,70)(H,64,75)(H,65,72)(H,66,74)(H,67,71)(H4,51,52,56)(H4,53,54,57)/t26-,33+,34+,35-,36+,37+,38+,39+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
BIM-22493SetmelanotideChEMBL
(4R,7S,10S,13R,16S,19R,22R)-13-Benzyl-22-{[(2S)-5-carbamimidamido-1-hydroxy-2-[(1-hydroxyethylidene)amino]pentylidene]amino}-10-(3-carbamimidamidopropyl)-6,9,12,15,18,21-hexahydroxy-16-[(1H-imidazol-5-yl)methyl]-7-[(1H-indol-3-yl)methyl]-19-methyl-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosa-5,8,11,14,17,20-hexaene-4-carboximidateGenerator
Chemical FormulaC49H68N18O9S2
Average Molecular Weight1117.32
Monoisotopic Molecular Weight1116.48580819
IUPAC Name(4R,7S,10S,13R,16S,19R,22R)-13-benzyl-22-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-10-(3-carbamimidamidopropyl)-16-[(1H-imidazol-5-yl)methyl]-7-[(1H-indol-3-yl)methyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamide
Traditional Name(4R,7S,10S,13R,16S,19R,22R)-13-benzyl-22-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-10-(3-carbamimidamidopropyl)-16-(3H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamide
CAS Registry NumberNot Available
SMILES
C[C@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CN=CN2)NC1=O)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
InChI Identifier
InChI=1S/C49H68N18O9S2/c1-26-41(70)63-37(20-30-22-55-25-59-30)46(75)64-35(18-28-10-4-3-5-11-28)44(73)62-34(15-9-17-57-49(53)54)43(72)65-36(19-29-21-58-32-13-7-6-12-31(29)32)45(74)66-38(40(50)69)23-77-78-24-39(47(76)60-26)67-42(71)33(61-27(2)68)14-8-16-56-48(51)52/h3-7,10-13,21-22,25-26,33-39,58H,8-9,14-20,23-24H2,1-2H3,(H2,50,69)(H,55,59)(H,60,76)(H,61,68)(H,62,73)(H,63,70)(H,64,75)(H,65,72)(H,66,74)(H,67,71)(H4,51,52,56)(H4,53,54,57)/t26-,33+,34+,35-,36+,37+,38+,39+/m1/s1
InChI KeyHDHDTKMUACZDAA-PHNIDTBTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole or derivatives
  • Indole
  • Fatty amide
  • Benzenoid
  • Monocyclic benzene moiety
  • Fatty acyl
  • Substituted pyrrole
  • N-acyl-amine
  • Acetamide
  • Azole
  • Pyrrole
  • Imidazole
  • Heteroaromatic compound
  • Organic disulfide
  • Lactam
  • Primary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Guanidine
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.46ALOGPS
logP-5.4ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.98ChemAxon
pKa (Strongest Basic)11.68ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area444.16 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity311.46 m³·mol⁻¹ChemAxon
Polarizability114.33 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+323.17732859911
AllCCS[M+H-H2O]+324.06132859911
AllCCS[M+Na]+322.0632859911
AllCCS[M+NH4]+322.31532859911
AllCCS[M-H]-258.07232859911
AllCCS[M+Na-2H]-263.45732859911
AllCCS[M+HCOO]-269.30232859911
DeepCCS[M-2H]-340.64630932474
DeepCCS[M+Na]+314.42230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Setmelanotide 10V, Positive-QTOFsplash10-014i-2900000000-6332936909fa256548c72021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Setmelanotide 20V, Positive-QTOFsplash10-0uxr-4900000003-6bb5673fc34cfc78fd7d2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Setmelanotide 40V, Positive-QTOFsplash10-03di-6900000010-dba534618c72e903e2d22021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Setmelanotide 10V, Negative-QTOFsplash10-014i-2900000000-028390d90f47eb60a0682021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Setmelanotide 20V, Negative-QTOFsplash10-0aov-9300000003-8cfc06e9e239cb94747a2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Setmelanotide 40V, Negative-QTOFsplash10-0006-9600000000-d867c50aab40dffd4b5b2021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11700
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10166169
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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