Chemical Components in the PDB

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M31 : Summary

Code

M31

One-letter code

X

Molecule name

N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
OpenEye OEToolkits 1.7.2 (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide

Formula

C22 H27 Cl N4 O4 S

Formal charge

0

Molecular weight

478.992 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3
SMILES CACTVS 3.370 NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCCC2C(=O)NCc3cc(ccc3CN)Cl
Canonical SMILES CACTVS 3.370 NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3CN)Cl

IUPAC InChI

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

IUPAC InChI key

LCIBXVIGRUMDEF-FQEVSTJZSA-N

Has sub-components

 PMS , GLY , 00T
M31

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-25

Last modified at

2012-04-20

Status

Released

Obsoleted

Not Assigned