S04/PRD_001005

N-(BENZYLSULFONYL)-3-CYCLOHEXYL-D-ALANYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE

Created: 2011-04-26
Last modified:  2011-06-04

S04/PRD_001005 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3RMO.

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count2
Bond Count81
Aromatic Bond Count12
2D diagram of S04
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Chemical Component Summary

NameN-(BENZYLSULFONYL)-3-CYCLOHEXYL-D-ALANYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE
Systematic Name (OpenEye OEToolkits)(2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2R)-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
FormulaC29 H39 Cl N4 O4 S
Molecular Weight575.162
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1cc(Cl)ccc1CN)C4N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC3CCCCC3)CCC4
SMILESCACTVS3.370NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4
SMILESOpenEye OEToolkits1.7.2c1ccc(cc1)CS(=O)(=O)NC(CC2CCCCC2)C(=O)N3CCCC3C(=O)NCc4cc(ccc4CN)Cl
Canonical SMILESCACTVS3.370 NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4
Canonical SMILESOpenEye OEToolkits1.7.2 c1ccc(cc1)CS(=O)(=O)N[C@H](CC2CCCCC2)C(=O)N3CCC[C@H]3C(=O)NCc4cc(ccc4CN)Cl
InChIInChI1.03 InChI=1S/C29H39ClN4O4S/c30-25-14-13-23(18-31)24(17-25)19-32-28(35)27-12-7-15-34(27)29(36)26(16-21-8-3-1-4-9-21)33-39(37,38)20-22-10-5-2-6-11-22/h2,5-6,10-11,13-14,17,21,26-27,33H,1,3-4,7-9,12,15-16,18-20,31H2,(H,32,35)/t26-,27+/m1/s1
InChIKeyInChI1.03 SMGIPPNIBFQJBW-SXOMAYOGSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1229262
PubChem 46899738
ChEMBL CHEMBL1229262