M34/PRD_000801

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

Created: 2011-08-04
Last modified:  2011-08-04

M34/PRD_000801 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3T5F.

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count2
Bond Count73
Aromatic Bond Count12
2D diagram of M34
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-(BENZYLSULFONYL)-D-LEUCYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE
Systematic Name (OpenEye OEToolkits)(2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2R)-4-methyl-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
FormulaC26 H35 Cl N4 O4 S
Molecular Weight535.098
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC(C)C)CCC3
SMILESCACTVS3.370CC(C)C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN
SMILESOpenEye OEToolkits1.7.2CC(C)CC(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3
Canonical SMILESCACTVS3.370 CC(C)C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN
Canonical SMILESOpenEye OEToolkits1.7.2 CC(C)C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3
InChIInChI1.03 InChI=1S/C26H35ClN4O4S/c1-18(2)13-23(30-36(34,35)17-19-7-4-3-5-8-19)26(33)31-12-6-9-24(31)25(32)29-16-21-14-22(27)11-10-20(21)15-28/h3-5,7-8,10-11,14,18,23-24,30H,6,9,12-13,15-17,28H2,1-2H3,(H,29,32)/t23-,24+/m1/s1
InChIKeyInChI1.03 ZOCNINZHZQAUIH-RPWUZVMVSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2152429
PubChem 57411954
ChEMBL CHEMBL2152429