Chemical Components in the PDB

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M32 : Summary

Code

M32

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C23 H29 Cl N4 O4 S

Formal charge

0

Molecular weight

493.019 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3
SMILES CACTVS 3.370 C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN
SMILES OpenEye OEToolkits 1.7.2 CC(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3
Canonical SMILES CACTVS 3.370 C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN
Canonical SMILES OpenEye OEToolkits 1.7.2 C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3

IUPAC InChI

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

IUPAC InChI key

MAUGNQAVJWFOOZ-IERDGZPVSA-N

Has sub-components

 DAL , 00T
M32

wwPDB Information

Atom count

62 (33 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