PRD_001111

peptide ligand

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

PRD_001111 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3Q4L.

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-(3,4-dichlorophenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid
FormulaC35 H50 Cl2 N6 O10
Molecular Weight785.712
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)c(Cl)c2
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)c(Cl)c2)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC(Cc1ccc(c(c1)Cl)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)c(Cl)c2)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(c(c1)Cl)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/C35H50Cl2N6O10/c1-18(2)13-25(32(49)43-28(35(52)53)16-21-9-10-22(36)23(37)14-21)40-34(51)27(17-30(46)47)42-33(50)26(15-20-7-5-4-6-8-20)41-31(48)24(39-19(3)44)11-12-29(38)45/h9-10,14,18,20,24-28H,4-8,11-13,15-17H2,1-3H3,(H2,38,45)(H,39,44)(H,40,51)(H,41,48)(H,42,50)(H,43,49)(H,46,47)(H,52,53)/t24-,25?,26?,27-,28+/m0/s1
InChIKeyInChI1.03 YLRVTSLLDHNFFK-NGTCRZMDSA-N

Related Resource References

Resource NameReference
PubChem 53363509
ChEMBL CHEMBL1802901