PRD_001145

BIVALIRUDIN N-terminus fragment

Created: 2013-08-19
Last modified:  2013-09-04

PRD_001145 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3VXE.

Chemical Details

Formal Charge0
Atom Count236
Chiral Atom Count13
Bond Count239
Aromatic Bond Count12
Toggle HydrogenToggle Labels

Chemical Component Summary

NameBIVALIRUDIN N-terminus fragment
Systematic Name (OpenEye OEToolkits)(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-4-azanyl-4-oxidanylidene-2-[2-[2-[2-[2-[[(2S)-pyrrolidin-2-yl]carbonylamino]ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]butanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoic acid
FormulaC78 H110 N18 O30
Molecular Weight1,779.811
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccc(O)cc1)CCC(=O)O)CCC(=O)O)CCC2)C(C)CC)CCC(=O)O)CCC(=O)O)Cc3ccccc3)CC(=O)O)CC(=O)N)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C4NCCC4
SMILESCACTVS3.385CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(O)=O)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C2CCCN2)C(=O)N3CCC[CH]3C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc4ccc(O)cc4)C(=O)N[CH](CC(C)C)C(O)=O
SMILESOpenEye OEToolkits1.7.6CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc3ccccc3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C4CCCN4
Canonical SMILESCACTVS3.385 CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C2CCCN2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](CC(C)C)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4CCCN4
InChIInChI1.03 InChI=1S/C78H110N18O30/c1-5-40(4)66(77(124)96-28-10-14-54(96)76(123)91-47(21-25-63(108)109)70(117)88-46(20-24-62(106)107)71(118)92-50(31-42-15-17-43(97)18-16-42)74(121)94-53(78(125)126)29-39(2)3)95-72(119)48(22-26-64(110)111)89-69(116)45(19-23-61(104)105)90-73(120)49(30-41-11-7-6-8-12-41)93-75(122)52(33-65(112)113)87-60(103)38-85-68(115)51(32-55(79)98)86-59(102)37-83-57(100)35-81-56(99)34-82-58(101)36-84-67(114)44-13-9-27-80-44/h6-8,11-12,15-18,39-40,44-54,66,80,97H,5,9-10,13-14,19-38H2,1-4H3,(H2,79,98)(H,81,99)(H,82,101)(H,83,100)(H,84,114)(H,85,115)(H,86,102)(H,87,103)(H,88,117)(H,89,116)(H,90,120)(H,91,123)(H,92,118)(H,93,122)(H,94,121)(H,95,119)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,125,126)/t40-,44?,45-,46-,47-,48-,49-,50-,51?,52-,53+,54-,66-/m0/s1
InChIKeyInChI1.03 LYTDVRHYNNOJDJ-ARVQSLLTSA-N