PRD_002490

Eptifibatide

Created: 2022-01-12
Last modified:  2022-08-17

PRD_002490 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 7THO.

Chemical Details

Formal Charge0
Atom Count106
Chiral Atom Count5
Bond Count109
Aromatic Bond Count10
Toggle HydrogenToggle Labels

Chemical Component Summary

NameEptifibatide
Systematic Name (OpenEye OEToolkits)2-[(3~{S},6~{S},12~{S},20~{R},23~{S})-20-aminocarbonyl-12-(4-carbamimidamidobutyl)-3-(1~{H}-indol-3-ylmethyl)-2,5,8,11,14,22-hexakis(oxidanylidene)-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]ethanoic acid
FormulaC35 H49 N11 O9 S2
Molecular Weight831.962
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01NC(=O)C1CSSCCC(=O)NC(CCCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2c[NH]c3ccccc32)C(=O)N2CCCC2C(=O)N1
SMILESCACTVS3.385NC(=N)NCCCC[CH]1NC(=O)CCSSC[CH](NC(=O)[CH]2CCCN2C(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](CC(O)=O)NC(=O)CNC1=O)C(N)=O
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)c(c[nH]2)CC3C(=O)N4CCCC4C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)CC(=O)O)CCCCNC(=N)N)C(=O)N
Canonical SMILESCACTVS3.385 NC(=N)NCCCC[C@@H]1NC(=O)CCSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(N)=O
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(\N)/NCCCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CSSCCC(=O)N1)C(=O)N)Cc3c[nH]c4c3cccc4)CC(=O)O
InChIInChI1.06 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)/t22-,23-,24-,25-,26-/m0/s1
InChIKeyInChI1.06 CZKPOZZJODAYPZ-LROMGURASA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1174
PubChem 448812
ChEMBL CHEMBL1174
ChEBI CHEBI:291902