PRD_001109

peptide ligand

Created: 2012-09-12
Last modified:  2013-06-03

PRD_001109 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3Q4K.

Chemical Details

Formal Charge0
Atom Count103
Chiral Atom Count5
Bond Count104
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

Namepeptide ligand
Systematic Name (OpenEye OEToolkits)(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-azanyl-5-oxidanylidene-pentanoyl]amino]-3-cyclohexyl-propanoyl]amino]-4-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid
FormulaC35 H51 Cl N6 O10
Molecular Weight751.267
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CCC(=O)N)CC1CCCCC1)CC(=O)O)CC(C)C)Cc2ccc(Cl)cc2
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC1CCCCC1)NC(=O)[CH](CCC(N)=O)NC(C)=O)C(=O)N[CH](Cc2ccc(Cl)cc2)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC(Cc1ccc(cc1)Cl)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC2CCCCC2)NC(=O)C(CCC(=O)N)NC(=O)C
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)Cl)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCC(=O)N)NC(=O)C
InChIInChI1.03 InChI=1S/C35H51ClN6O10/c1-19(2)15-25(32(48)42-28(35(51)52)17-22-9-11-23(36)12-10-22)39-34(50)27(18-30(45)46)41-33(49)26(16-21-7-5-4-6-8-21)40-31(47)24(38-20(3)43)13-14-29(37)44/h9-12,19,21,24-28H,4-8,13-18H2,1-3H3,(H2,37,44)(H,38,43)(H,39,50)(H,40,47)(H,41,49)(H,42,48)(H,45,46)(H,51,52)/t24-,25+,26?,27-,28+/m0/s1
InChIKeyInChI1.03 BCCDKMOBPHLFBZ-VGVMICJRSA-N

Related Resource References

Resource NameReference
PubChem 53363507
ChEMBL CHEMBL1802899