M32/PRD_000964

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

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

M32/PRD_000964 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3RMM.

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count2
Bond Count64
Aromatic Bond Count12
2D diagram of M32
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-(BENZYLSULFONYL)-D-ALANYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE
Systematic Name (OpenEye OEToolkits)(2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2R)-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
FormulaC23 H29 Cl N4 O4 S
Molecular Weight493.019
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3
SMILESCACTVS3.370C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN
SMILESOpenEye OEToolkits1.7.2CC(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3
Canonical SMILESCACTVS3.370 C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN
Canonical SMILESOpenEye OEToolkits1.7.2 C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3
InChIInChI1.03 InChI=1S/C23H29ClN4O4S/c1-16(27-33(31,32)15-17-6-3-2-4-7-17)23(30)28-11-5-8-21(28)22(29)26-14-19-12-20(24)10-9-18(19)13-25/h2-4,6-7,9-10,12,16,21,27H,5,8,11,13-15,25H2,1H3,(H,26,29)/t16-,21+/m1/s1
InChIKeyInChI1.03 MAUGNQAVJWFOOZ-IERDGZPVSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2152427
PubChem 56947160
ChEMBL CHEMBL2152427