Chemical Components in the PDB

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VBI : Summary

Code

VBI

One-letter code

X

Molecule name

N~2~-(3-chlorophenyl)-N~2~-(methanesulfonyl)-N-methylglycinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-(3-chlorophenyl)-N~2~-(methanesulfonyl)-N-methylglycinamide
OpenEye OEToolkits 2.0.7 2-[(3-chlorophenyl)-methylsulfonyl-amino]-~{N}-methyl-ethanamide

Formula

C10 H13 Cl N2 O3 S

Formal charge

0

Molecular weight

276.74 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(ccc1)N(CC(=O)NC)S(C)(=O)=O
SMILES CACTVS 3.385 CNC(=O)CN(c1cccc(Cl)c1)[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CNC(=O)CN(c1cccc(c1)Cl)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 CNC(=O)CN(c1cccc(Cl)c1)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC(=O)CN(c1cccc(c1)Cl)S(=O)(=O)C

IUPAC InChI

InChI=1S/C10H13ClN2O3S/c1-12-10(14)7-13(17(2,15)16)9-5-3-4-8(11)6-9/h3-6H,7H2,1-2H3,(H,12,14)

IUPAC InChI key

OERNFHOHISKBJE-UHFFFAOYSA-N
VBI

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned