S00/PRD_000806

N-(BENZYLSULFONYL)-3-CYCLOHEXYL-D-ALANYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE

Created: 2011-04-25
Last modified:  2011-06-04

S00/PRD_000806 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3RM2.

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count2
Bond Count81
Aromatic Bond Count12
2D diagram of S00
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Chemical Component Summary

NameN-(BENZYLSULFONYL)-3-CYCLOHEXYL-D-ALANYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE
Systematic Name (OpenEye OEToolkits)(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
FormulaC29 H39 N5 O4 S
Molecular Weight553.716
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC3CCCCC3)CCC4
SMILESCACTVS3.370NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)cc1
SMILESOpenEye OEToolkits1.7.2c1ccc(cc1)CS(=O)(=O)NC(CC2CCCCC2)C(=O)N3CCCC3C(=O)NCc4ccc(cc4)C(=N)N
Canonical SMILESCACTVS3.370 NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)cc1
Canonical SMILESOpenEye OEToolkits1.7.2 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NS(=O)(=O)Cc4ccccc4)\\N
InChIInChI1.03 InChI=1S/C29H39N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h2,5-6,10-11,13-16,21,25-26,33H,1,3-4,7-9,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1
InChIKeyInChI1.03 DJNNZKJZFCRFRX-FTJBHMTQSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1229261
PubChem 46899736
ChEMBL CHEMBL1229261