2ZS/PRD_000432

Terlakiren inhibitor CP-80,794

Created: 2008-09-08
Last modified:  2021-03-13

2ZS/PRD_000432 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1GVT.

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Chemical Details

Formal Charge0
Atom Count91
Chiral Atom Count4
Bond Count93
Aromatic Bond Count6
2D diagram of 2ZS
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Chemical Component Summary

NameTerlakiren inhibitor CP-80,794
SynonymsCP-80,794
Systematic Name (OpenEye OEToolkits)propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-2-[[(2S)-2-(morpholin-4-ylcarbonylamino)-3-phenyl-propanoyl]amino]propanoyl]amino]butanoate
FormulaC31 H48 N4 O7 S
Molecular Weight620.8
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NC(C(=O)NC(C(=O)NC(C(O)C(=O)OC(C)C)CC1CCCCC1)CSC)Cc2ccccc2)N3CCOCC3
SMILESCACTVS3.341CSC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[CH](CC3CCCCC3)[CH](O)C(=O)OC(C)C
SMILESOpenEye OEToolkits1.5.0CC(C)OC(=O)C(C(CC1CCCCC1)NC(=O)C(CSC)NC(=O)C(Cc2ccccc2)NC(=O)N3CCOCC3)O
Canonical SMILESCACTVS3.341 CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C(=O)OC(C)C
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)OC(=O)[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3)O
InChIInChI1.03 InChI=1S/C31H48N4O7S/c1-21(2)42-30(39)27(36)24(18-22-10-6-4-7-11-22)32-29(38)26(20-43-3)33-28(37)25(19-23-12-8-5-9-13-23)34-31(40)35-14-16-41-17-15-35/h5,8-9,12-13,21-22,24-27,36H,4,6-7,10-11,14-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/t24-,25-,26-,27+/m0/s1
InChIKeyInChI1.03 UZQBKCWYZBHBOW-YIPNQBBMSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL60550
PubChem 64922
ChEMBL CHEMBL60550