M31/PRD_001090

N-(BENZYLSULFONYL)GLYCYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE

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

M31/PRD_001090 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3RML.

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count61
Aromatic Bond Count12
2D diagram of M31
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Chemical Component Summary

NameN-(BENZYLSULFONYL)GLYCYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE
Systematic Name (OpenEye OEToolkits)(2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide
FormulaC22 H27 Cl N4 O4 S
Molecular Weight478.992
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3
SMILESCACTVS3.370NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3
SMILESOpenEye OEToolkits1.7.2c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCCC2C(=O)NCc3cc(ccc3CN)Cl
Canonical SMILESCACTVS3.370 NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3
Canonical SMILESOpenEye OEToolkits1.7.2 c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3CN)Cl
InChIInChI1.03 InChI=1S/C22H27ClN4O4S/c23-19-9-8-17(12-24)18(11-19)13-25-22(29)20-7-4-10-27(20)21(28)14-26-32(30,31)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,20,26H,4,7,10,12-15,24H2,(H,25,29)/t20-/m0/s1
InChIKeyInChI1.03 LCIBXVIGRUMDEF-FQEVSTJZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2152426
PubChem 56947159
ChEMBL CHEMBL2152426