PRD_000401

PEPTIDOMIMETIC INHIBITOR KI2-PHE-GLU-GLU-NH2

Created: 2012-02-01
Last modified:  2023-09-20

PRD_000401 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1NH0.

Chemical Details

Formal Charge0
Atom Count96
Chiral Atom Count5
Bond Count98
Aromatic Bond Count18
Toggle HydrogenToggle Labels

Chemical Component Summary

NamePEPTIDOMIMETIC INHIBITOR KI2-PHE-GLU-GLU-NH2
Systematic Name (OpenEye OEToolkits)(4S)-5-azanyl-5-oxidanylidene-4-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S)-2-[[(2R,3S)-2-oxidanyl-4-phenyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenyl-propanoyl]amino]pentanoyl]amino]pentanoic acid
FormulaC37 H43 N5 O11
Molecular Weight733.764
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc3ccccc3)CCC(=O)O
SMILESCACTVS3.370NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CC(C(C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N)O)NC(=O)OCc3ccccc3
Canonical SMILESCACTVS3.370 NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C[C@@H]([C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N)O)NC(=O)OCc3ccccc3
InChIInChI1.03 InChI=1S/C37H43N5O11/c38-33(48)26(16-18-30(43)44)39-34(49)27(17-19-31(45)46)40-35(50)29(21-24-12-6-2-7-13-24)41-36(51)32(47)28(20-23-10-4-1-5-11-23)42-37(52)53-22-25-14-8-3-9-15-25/h1-15,26-29,32,47H,16-22H2,(H2,38,48)(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,44)(H,45,46)
InChIKeyInChI1.03 VXCNHQRMEWBANV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 447366
ChEMBL CHEMBL264763