Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:32:24 UTC

Update Date

2021-09-26 23:04:10 UTC

HMDB ID

HMDB0251895

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Eptifibatide

Description

Eptifibatide 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. In humans, eptifibatide is involved in the eptifibatide action pathway. Eptifibatide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Eptifibatide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Eptifibatide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Eptifibatide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112111322D          

 57 60  0  0  0  0            999 V2000
   -0.1801   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -2.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -3.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -0.7898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -0.3773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    2.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    2.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    4.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    2.9227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    0.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -0.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -1.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -2.8523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -3.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    4.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    4.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    5.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    5.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    6.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    7.0477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    7.0477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127   -2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483   -1.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977   -2.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
  1 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 34 42  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
  7 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END

HMDB0251895
     RDKit          3D
Eptifibatide
106109  0  0  0  0  0  0  0  0999 V2000
   -2.6072    3.2620    4.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    3.7422    3.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    4.9592    3.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    2.8490    2.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    3.5616    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    4.5031    2.0486 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    4.0458    1.2736 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    5.1993    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.7317    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    4.0771   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    4.8056   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    2.7028   -0.9748 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503    1.6137   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    0.6847   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    1.2396    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311    0.0681    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7345   -0.9801   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -2.0438   -0.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011   -2.3985   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6689   -1.8044   -1.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1163   -3.4705    0.6105 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    0.7021   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    0.8423    1.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -0.2348   -0.9945 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -0.1139   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.0056   -1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    1.0378   -2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -0.8391   -1.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -2.1458   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -3.1853   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   -3.2994   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -2.4900    0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -4.2049   -0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -2.5045   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -3.4702    0.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -1.7760    0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601   -1.5432   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -1.4255    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -2.6405    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -3.1792    2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7689   -4.3643    2.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718   -4.5653    1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7286   -5.5802    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7176   -5.4912    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7625   -4.4363   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8072   -3.4095   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8362   -3.5294    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039   -0.4590   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399   -0.8466   -2.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    0.9168   -1.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    1.9370   -1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522    2.9938   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    2.5792   -2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    1.7693   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    2.7119    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6230    3.5505   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    2.8972    1.5535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    3.0632    4.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    3.1390    5.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    1.8887    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    4.1488    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    2.7697    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    5.1098    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    6.2133    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.6649    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    4.0996    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    2.5437   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    2.0647    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    0.2729   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -0.2099    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849    1.8768    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005    1.8116   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459    0.4782    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064   -0.4177    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107   -1.3797   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978   -0.6633   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4360   -1.0731   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6868   -2.1507   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9558   -4.0177    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5745   -3.7369    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -1.2626   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    0.8401   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.8786   -2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -0.4083   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -2.2448   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -2.9664   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -4.1627   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -5.1495   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807   -1.3447    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223   -2.5264   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421   -0.5980    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025   -1.1518   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087   -2.7644    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665   -4.9709    3.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6810   -6.4092    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4707   -6.2493    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5627   -4.4087   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8715   -2.5997   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7792    1.4907   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723    2.1944   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    4.0196   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    2.9906   -3.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    3.3533   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    1.7911   -2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    1.2446   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    3.1295    2.2851 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  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 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  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57  4  1  0
 47 39  1  0
 54 50  1  0
 47 42  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 28 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 33 88  1  0
 36 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 40 93  1  0
 41 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 51 99  1  0
 51100  1  0
 52101  1  0
 52102  1  0
 53103  1  0
 53104  1  0
 54105  1  0
 57106  1  0
M  END


  Mrv1652309112111322D          

 57 60  0  0  0  0            999 V2000
   -0.1801   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -2.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -3.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -0.7898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -0.3773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    2.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    2.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    4.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    2.9227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    0.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -0.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -1.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -2.8523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -3.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    4.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    4.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    5.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    5.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    6.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    7.0477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    7.0477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127   -2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483   -1.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977   -2.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
  1 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 34 42  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
  7 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251895

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCCCC1NC(=O)CCSSCC(NC(=O)C2CCCN2C(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC(O)=O)NC(=O)CNC1=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)

> <INCHI_KEY>
CZKPOZZJODAYPZ-UHFFFAOYSA-N

> <FORMULA>
C35H49N11O9S2

> <MOLECULAR_WEIGHT>
831.97

> <EXACT_MASS>
831.31561455

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
82.80001005954301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-carbamoyl-11-{4-[(diaminomethylidene)amino]butyl}-20-[(1H-indol-3-yl)methyl]-1,9,12,15,18,21-hexaoxo-docosahydro-1H-pyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-17-yl)acetic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-5.117030634971764

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.267062051950466

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6680071793035993

> <JCHEM_PKA_STRONGEST_BASIC>
11.734957887353739

> <JCHEM_POLAR_SURFACE_AREA>
326.38999999999993

> <JCHEM_REFRACTIVITY>
209.54509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eptifibatide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251895
     RDKit          3D
Eptifibatide
106109  0  0  0  0  0  0  0  0999 V2000
   -2.6072    3.2620    4.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    3.7422    3.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    4.9592    3.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    2.8490    2.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    3.5616    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    4.5031    2.0486 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    4.0458    1.2736 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    5.1993    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.7317    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    4.0771   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    4.8056   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    2.7028   -0.9748 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503    1.6137   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    0.6847   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    1.2396    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311    0.0681    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7345   -0.9801   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -2.0438   -0.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011   -2.3985   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6689   -1.8044   -1.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1163   -3.4705    0.6105 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    0.7021   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    0.8423    1.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -0.2348   -0.9945 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -0.1139   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.0056   -1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    1.0378   -2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -0.8391   -1.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -2.1458   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -3.1853   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   -3.2994   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -2.4900    0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -4.2049   -0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -2.5045   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -3.4702    0.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -1.7760    0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601   -1.5432   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -1.4255    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -2.6405    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -3.1792    2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7689   -4.3643    2.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718   -4.5653    1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7286   -5.5802    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7176   -5.4912    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7625   -4.4363   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8072   -3.4095   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8362   -3.5294    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039   -0.4590   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399   -0.8466   -2.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    0.9168   -1.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    1.9370   -1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522    2.9938   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    2.5792   -2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    1.7693   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    2.7119    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6230    3.5505   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    2.8972    1.5535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    3.0632    4.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    3.1390    5.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    1.8887    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    4.1488    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    2.7697    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    5.1098    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    6.2133    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.6649    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    4.0996    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    2.5437   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    2.0647    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    0.2729   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -0.2099    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849    1.8768    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005    1.8116   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459    0.4782    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064   -0.4177    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107   -1.3797   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978   -0.6633   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4360   -1.0731   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6868   -2.1507   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9558   -4.0177    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5745   -3.7369    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -1.2626   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    0.8401   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.8786   -2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -0.4083   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -2.2448   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -2.9664   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -4.1627   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -5.1495   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807   -1.3447    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223   -2.5264   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421   -0.5980    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025   -1.1518   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087   -2.7644    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665   -4.9709    3.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6810   -6.4092    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4707   -6.2493    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5627   -4.4087   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8715   -2.5997   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7792    1.4907   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723    2.1944   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    4.0196   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    2.9906   -3.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    3.3533   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    1.7911   -2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    1.2446   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    3.1295    2.2851 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  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 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  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57  4  1  0
 47 39  1  0
 54 50  1  0
 47 42  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 28 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 33 88  1  0
 36 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 40 93  1  0
 41 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 51 99  1  0
 51100  1  0
 52101  1  0
 52102  1  0
 53103  1  0
 53104  1  0
 54105  1  0
 57106  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.336  -7.762   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.868  -7.601   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.188  -6.094   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.683  -5.316   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.475  -3.790   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -5.189  -5.636   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.959  -4.302   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.928  -3.158   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -4.855  -1.474   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0      -3.522  -0.704   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      -3.522   0.836   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.188   1.606   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.188   3.146   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.522   3.916   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.854   3.916   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.854   5.456   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.479   6.226   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.479   7.766   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.813   5.456   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.813   3.916   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.147   3.146   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.481   3.916   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       3.147   1.606   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.813   0.836   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.813  -0.704   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.147  -1.474   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       0.479  -1.474   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.479  -3.014   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.854  -3.784   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.188  -3.014   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      -0.854  -5.324   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.290  -6.355   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.986  -3.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.462  -4.799   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.557  -6.045   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.462  -7.291   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.926  -6.815   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.260  -7.585   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.594  -6.815   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.594  -5.275   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.260  -4.505   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.926  -5.275   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.147   0.066   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.481   0.836   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.481   2.376   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.814   0.066   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.188   6.226   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.188   7.766   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.522   8.536   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.522  10.076   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -4.855  10.846   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      -4.855  12.386   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      -6.189  13.156   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      -3.522  13.156   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      -7.490  -4.141   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.117  -2.735   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      -8.396  -5.387   0.000  0.00  0.00           N+0
CONECT    1    2   32                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   55                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   47                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   43                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    3   32                                                  
CONECT   32   31    1                                                       
CONECT   33   28   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37   34                                                  
CONECT   43   24   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   16   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55    7   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

COMPND    HMDB0251895
HETATM    1  N1  UNL     1      -2.607   3.262   4.661  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.065   3.742   3.425  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.686   4.959   3.372  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.963   2.849   2.203  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.996   3.562   1.233  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.260   4.503   2.049  1.00  0.00           S  
HETATM    7  S2  UNL     1       2.141   4.046   1.274  1.00  0.00           S  
HETATM    8  C4  UNL     1       3.464   5.199   1.527  1.00  0.00           C  
HETATM    9  C5  UNL     1       4.592   4.732   0.564  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.945   4.077  -0.595  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.201   4.806  -1.302  1.00  0.00           O  
HETATM   12  N2  UNL     1       4.091   2.703  -0.975  1.00  0.00           N  
HETATM   13  C7  UNL     1       4.150   1.614  -0.114  1.00  0.00           C  
HETATM   14  C8  UNL     1       5.344   0.685  -0.204  1.00  0.00           C  
HETATM   15  C9  UNL     1       6.711   1.240   0.019  1.00  0.00           C  
HETATM   16  C10 UNL     1       7.631   0.068   0.271  1.00  0.00           C  
HETATM   17  C11 UNL     1       7.735  -0.980  -0.778  1.00  0.00           C  
HETATM   18  N3  UNL     1       8.517  -2.044  -0.165  1.00  0.00           N  
HETATM   19  C12 UNL     1       9.701  -2.398  -0.274  1.00  0.00           C  
HETATM   20  N4  UNL     1      10.669  -1.804  -1.115  1.00  0.00           N  
HETATM   21  N5  UNL     1      10.116  -3.470   0.611  1.00  0.00           N  
HETATM   22  C13 UNL     1       2.936   0.702  -0.044  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.247   0.842   1.039  1.00  0.00           O  
HETATM   24  N6  UNL     1       2.534  -0.235  -0.994  1.00  0.00           N  
HETATM   25  C14 UNL     1       1.756  -0.114  -2.198  1.00  0.00           C  
HETATM   26  C15 UNL     1       0.293  -0.006  -1.911  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.211   1.038  -2.485  1.00  0.00           O  
HETATM   28  N7  UNL     1      -0.530  -0.839  -1.150  1.00  0.00           N  
HETATM   29  C16 UNL     1      -1.037  -2.146  -1.335  1.00  0.00           C  
HETATM   30  C17 UNL     1       0.008  -3.185  -1.553  1.00  0.00           C  
HETATM   31  C18 UNL     1       0.981  -3.299  -0.458  1.00  0.00           C  
HETATM   32  O5  UNL     1       0.874  -2.490   0.563  1.00  0.00           O  
HETATM   33  O6  UNL     1       1.980  -4.205  -0.424  1.00  0.00           O  
HETATM   34  C19 UNL     1      -1.897  -2.504  -0.131  1.00  0.00           C  
HETATM   35  O7  UNL     1      -1.494  -3.470   0.592  1.00  0.00           O  
HETATM   36  N8  UNL     1      -3.072  -1.776   0.156  1.00  0.00           N  
HETATM   37  C20 UNL     1      -4.260  -1.543  -0.598  1.00  0.00           C  
HETATM   38  C21 UNL     1      -5.474  -1.425   0.358  1.00  0.00           C  
HETATM   39  C22 UNL     1      -5.782  -2.641   1.125  1.00  0.00           C  
HETATM   40  C23 UNL     1      -5.162  -3.179   2.184  1.00  0.00           C  
HETATM   41  N9  UNL     1      -5.769  -4.364   2.516  1.00  0.00           N  
HETATM   42  C24 UNL     1      -6.772  -4.565   1.657  1.00  0.00           C  
HETATM   43  C25 UNL     1      -7.729  -5.580   1.604  1.00  0.00           C  
HETATM   44  C26 UNL     1      -8.718  -5.491   0.630  1.00  0.00           C  
HETATM   45  C27 UNL     1      -8.762  -4.436  -0.264  1.00  0.00           C  
HETATM   46  C28 UNL     1      -7.807  -3.409  -0.225  1.00  0.00           C  
HETATM   47  C29 UNL     1      -6.836  -3.529   0.760  1.00  0.00           C  
HETATM   48  C30 UNL     1      -4.304  -0.459  -1.566  1.00  0.00           C  
HETATM   49  O8  UNL     1      -4.440  -0.847  -2.836  1.00  0.00           O  
HETATM   50  N10 UNL     1      -4.244   0.917  -1.383  1.00  0.00           N  
HETATM   51  C31 UNL     1      -5.226   1.937  -1.916  1.00  0.00           C  
HETATM   52  C32 UNL     1      -4.352   2.994  -2.481  1.00  0.00           C  
HETATM   53  C33 UNL     1      -2.949   2.579  -2.090  1.00  0.00           C  
HETATM   54  C34 UNL     1      -3.253   1.769  -0.791  1.00  0.00           C  
HETATM   55  C35 UNL     1      -3.685   2.712   0.245  1.00  0.00           C  
HETATM   56  O9  UNL     1      -4.623   3.550  -0.114  1.00  0.00           O  
HETATM   57  N11 UNL     1      -3.276   2.897   1.554  1.00  0.00           N  
HETATM   58  H1  UNL     1      -3.625   3.063   4.689  1.00  0.00           H  
HETATM   59  H2  UNL     1      -2.064   3.139   5.488  1.00  0.00           H  
HETATM   60  H3  UNL     1      -1.580   1.889   2.459  1.00  0.00           H  
HETATM   61  H4  UNL     1      -1.585   4.149   0.452  1.00  0.00           H  
HETATM   62  H5  UNL     1      -0.498   2.770   0.643  1.00  0.00           H  
HETATM   63  H6  UNL     1       3.850   5.110   2.577  1.00  0.00           H  
HETATM   64  H7  UNL     1       3.163   6.213   1.237  1.00  0.00           H  
HETATM   65  H8  UNL     1       5.078   5.665   0.231  1.00  0.00           H  
HETATM   66  H9  UNL     1       5.296   4.100   1.089  1.00  0.00           H  
HETATM   67  H10 UNL     1       4.154   2.544  -2.023  1.00  0.00           H  
HETATM   68  H11 UNL     1       4.290   2.065   0.943  1.00  0.00           H  
HETATM   69  H12 UNL     1       5.356   0.273  -1.280  1.00  0.00           H  
HETATM   70  H13 UNL     1       5.190  -0.210   0.426  1.00  0.00           H  
HETATM   71  H14 UNL     1       6.685   1.877   0.909  1.00  0.00           H  
HETATM   72  H15 UNL     1       7.100   1.812  -0.846  1.00  0.00           H  
HETATM   73  H16 UNL     1       8.646   0.478   0.523  1.00  0.00           H  
HETATM   74  H17 UNL     1       7.306  -0.418   1.240  1.00  0.00           H  
HETATM   75  H18 UNL     1       6.711  -1.380  -0.959  1.00  0.00           H  
HETATM   76  H19 UNL     1       8.198  -0.663  -1.714  1.00  0.00           H  
HETATM   77  H20 UNL     1      10.436  -1.073  -1.799  1.00  0.00           H  
HETATM   78  H21 UNL     1      11.687  -2.151  -1.036  1.00  0.00           H  
HETATM   79  H22 UNL     1      10.956  -4.018   0.437  1.00  0.00           H  
HETATM   80  H23 UNL     1       9.574  -3.737   1.473  1.00  0.00           H  
HETATM   81  H24 UNL     1       2.802  -1.263  -0.797  1.00  0.00           H  
HETATM   82  H25 UNL     1       2.141   0.840  -2.673  1.00  0.00           H  
HETATM   83  H26 UNL     1       2.004  -0.879  -2.940  1.00  0.00           H  
HETATM   84  H27 UNL     1      -0.850  -0.408  -0.210  1.00  0.00           H  
HETATM   85  H28 UNL     1      -1.760  -2.245  -2.170  1.00  0.00           H  
HETATM   86  H29 UNL     1       0.495  -2.966  -2.533  1.00  0.00           H  
HETATM   87  H30 UNL     1      -0.480  -4.163  -1.653  1.00  0.00           H  
HETATM   88  H31 UNL     1       1.887  -5.150  -0.856  1.00  0.00           H  
HETATM   89  H32 UNL     1      -3.081  -1.345   1.162  1.00  0.00           H  
HETATM   90  H33 UNL     1      -4.522  -2.526  -1.166  1.00  0.00           H  
HETATM   91  H34 UNL     1      -5.142  -0.598   1.054  1.00  0.00           H  
HETATM   92  H35 UNL     1      -6.302  -1.152  -0.297  1.00  0.00           H  
HETATM   93  H36 UNL     1      -4.309  -2.764   2.731  1.00  0.00           H  
HETATM   94  H37 UNL     1      -5.467  -4.971   3.306  1.00  0.00           H  
HETATM   95  H38 UNL     1      -7.681  -6.409   2.274  1.00  0.00           H  
HETATM   96  H39 UNL     1      -9.471  -6.249   0.604  1.00  0.00           H  
HETATM   97  H40 UNL     1      -9.563  -4.409  -0.982  1.00  0.00           H  
HETATM   98  H41 UNL     1      -7.871  -2.600  -0.926  1.00  0.00           H  
HETATM   99  H42 UNL     1      -5.779   1.491  -2.791  1.00  0.00           H  
HETATM  100  H43 UNL     1      -5.972   2.194  -1.194  1.00  0.00           H  
HETATM  101  H44 UNL     1      -4.614   4.020  -2.216  1.00  0.00           H  
HETATM  102  H45 UNL     1      -4.407   2.991  -3.629  1.00  0.00           H  
HETATM  103  H46 UNL     1      -2.238   3.353  -1.914  1.00  0.00           H  
HETATM  104  H47 UNL     1      -2.659   1.791  -2.815  1.00  0.00           H  
HETATM  105  H48 UNL     1      -2.325   1.245  -0.531  1.00  0.00           H  
HETATM  106  H49 UNL     1      -4.056   3.130   2.285  1.00  0.00           H  
CONECT    1    2   58   59
CONECT    2    3    3    4
CONECT    4    5   57   60
CONECT    5    6   61   62
CONECT    6    7
CONECT    7    8
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   11   12
CONECT   12   13   67
CONECT   13   14   22   68
CONECT   14   15   69   70
CONECT   15   16   71   72
CONECT   16   17   73   74
CONECT   17   18   75   76
CONECT   18   19   19
CONECT   19   20   21
CONECT   20   77   78
CONECT   21   79   80
CONECT   22   23   23   24
CONECT   24   25   81
CONECT   25   26   82   83
CONECT   26   27   27   28
CONECT   28   29   84
CONECT   29   30   34   85
CONECT   30   31   86   87
CONECT   31   32   32   33
CONECT   33   88
CONECT   34   35   35   36
CONECT   36   37   89
CONECT   37   38   48   90
CONECT   38   39   91   92
CONECT   39   40   40   47
CONECT   40   41   93
CONECT   41   42   94
CONECT   42   43   43   47
CONECT   43   44   95
CONECT   44   45   45   96
CONECT   45   46   97
CONECT   46   47   47   98
CONECT   48   49   49   50
CONECT   50   51   54
CONECT   51   52   99  100
CONECT   52   53  101  102
CONECT   53   54  103  104
CONECT   54   55  105
CONECT   55   56   56   57
CONECT   57  106
END

HMDB0251895
     RDKit          3D
Eptifibatide
106109  0  0  0  0  0  0  0  0999 V2000
   -2.6072    3.2620    4.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    3.7422    3.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    4.9592    3.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    2.8490    2.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    3.5616    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    4.5031    2.0486 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    4.0458    1.2736 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    5.1993    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.7317    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    4.0771   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    4.8056   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    2.7028   -0.9748 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503    1.6137   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    0.6847   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    1.2396    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311    0.0681    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7345   -0.9801   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -2.0438   -0.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011   -2.3985   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6689   -1.8044   -1.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1163   -3.4705    0.6105 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    0.7021   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    0.8423    1.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -0.2348   -0.9945 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -0.1139   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.0056   -1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    1.0378   -2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -0.8391   -1.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -2.1458   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -3.1853   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   -3.2994   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -2.4900    0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -4.2049   -0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -2.5045   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -3.4702    0.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -1.7760    0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601   -1.5432   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -1.4255    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -2.6405    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -3.1792    2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7689   -4.3643    2.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718   -4.5653    1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7286   -5.5802    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7176   -5.4912    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7625   -4.4363   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8072   -3.4095   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8362   -3.5294    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039   -0.4590   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399   -0.8466   -2.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    0.9168   -1.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    1.9370   -1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522    2.9938   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    2.5792   -2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    1.7693   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    2.7119    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6230    3.5505   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    2.8972    1.5535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    3.0632    4.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    3.1390    5.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    1.8887    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    4.1488    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    2.7697    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    5.1098    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    6.2133    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.6649    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    4.0996    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    2.5437   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    2.0647    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    0.2729   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -0.2099    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849    1.8768    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005    1.8116   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459    0.4782    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064   -0.4177    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107   -1.3797   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978   -0.6633   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4360   -1.0731   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6868   -2.1507   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9558   -4.0177    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5745   -3.7369    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -1.2626   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    0.8401   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.8786   -2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -0.4083   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -2.2448   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -2.9664   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -4.1627   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -5.1495   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807   -1.3447    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223   -2.5264   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421   -0.5980    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025   -1.1518   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087   -2.7644    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665   -4.9709    3.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6810   -6.4092    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4707   -6.2493    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5627   -4.4087   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8715   -2.5997   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7792    1.4907   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723    2.1944   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    4.0196   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    2.9906   -3.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    3.3533   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    1.7911   -2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    1.2446   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    3.1295    2.2851 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  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 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  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57  4  1  0
 47 39  1  0
 54 50  1  0
 47 42  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 28 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 33 88  1  0
 36 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 40 93  1  0
 41 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 51 99  1  0
 51100  1  0
 52101  1  0
 52102  1  0
 53103  1  0
 53104  1  0
 54105  1  0
 57106  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[11-(4-Carbamimidamidobutyl)-1,9,12,15,18-pentahydroxy-3-(C-hydroxycarbonimidoyl)-20-[(1H-indol-3-yl)methyl]-21-oxo-3H,4H,7H,8H,11H,14H,17H,20H,21H,23H,24H,25H,25ah-pyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-17-yl]acetate	HMDB

Chemical Formula

C₃₅H₄₉N₁₁O₉S₂

Average Molecular Weight

831.97

Monoisotopic Molecular Weight

831.31561455

IUPAC Name

2-(3-carbamoyl-11-{4-[(diaminomethylidene)amino]butyl}-20-[(1H-indol-3-yl)methyl]-1,9,12,15,18,21-hexaoxo-docosahydro-1H-pyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-17-yl)acetic acid

Traditional Name

eptifibatide

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCCC1NC(=O)CCSSCC(NC(=O)C2CCCN2C(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC(O)=O)NC(=O)CNC1=O)C(N)=O

InChI Identifier

InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)

InChI Key

CZKPOZZJODAYPZ-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Pyrrole
Pyrrolidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Organic disulfide
Guanidine
Lactam
Carboximidamide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.51	ALOGPS
logP	-5.1	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	11.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	326.39 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	209.55 m³·mol⁻¹	ChemAxon
Polarizability	82.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	302.171	30932474
DeepCCS	[M+Na]+	276.361	30932474
AllCCS	[M+H]+	269.6	32859911
AllCCS	[M+H-H2O]+	269.9	32859911
AllCCS	[M+NH4]+	269.3	32859911
AllCCS	[M+Na]+	269.2	32859911
AllCCS	[M-H]-	243.9	32859911
AllCCS	[M+Na-2H]-	248.1	32859911
AllCCS	[M+HCOO]-	252.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eptifibatide	NC(N)=NCCCCC1NC(=O)CCSSCC(NC(=O)C2CCCN2C(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC(O)=O)NC(=O)CNC1=O)C(N)=O	6897.1	Standard polar	33892256
Eptifibatide	NC(N)=NCCCCC1NC(=O)CCSSCC(NC(=O)C2CCCN2C(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC(O)=O)NC(=O)CNC1=O)C(N)=O	5881.8	Standard non polar	33892256
Eptifibatide	NC(N)=NCCCCC1NC(=O)CCSSCC(NC(=O)C2CCCN2C(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC(O)=O)NC(=O)CNC1=O)C(N)=O	8311.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eptifibatide 10V, Positive-QTOF	splash10-001i-0100000290-137a3c8f99c66ee641f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eptifibatide 20V, Positive-QTOF	splash10-007c-1000000910-31b1ddfea056498583c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eptifibatide 40V, Positive-QTOF	splash10-001i-3900002800-225b4d3b5cf1c841a4bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eptifibatide 10V, Negative-QTOF	splash10-001r-0000000490-73ead940e78b21076acf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eptifibatide 20V, Negative-QTOF	splash10-00ku-2000000930-10f3f1b233d08ce72e8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eptifibatide 40V, Negative-QTOF	splash10-0006-9300011310-c43c349743d8b45378f1	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Eptifibatide

METLIN ID

Not Available

PubChem Compound

123610

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Eptifibatide (HMDB0251895)

MOL for HMDB0251895 (Eptifibatide)

3D MOL for HMDB0251895 (Eptifibatide)

3D SDF for HMDB0251895 (Eptifibatide)

3D-SDF for HMDB0251895 (Eptifibatide)

PDB for HMDB0251895 (Eptifibatide)

3D PDB for HMDB0251895 (Eptifibatide)

SMILES for HMDB0251895 (Eptifibatide)

INCHI for HMDB0251895 (Eptifibatide)

Structure for HMDB0251895 (Eptifibatide)

3D Structure for HMDB0251895 (Eptifibatide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra