Chemical Components in the PDB

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JMS : Summary

Code

JMS

One-letter code

X

Molecule name

2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid

Synonyms

meclofenamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid
OpenEye OEToolkits 1.7.0 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid

Formula

C14 H11 Cl2 N O2

Formal charge

0

Molecular weight

296.149 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2ccc(c(Cl)c2Nc1ccccc1C(=O)O)C
SMILES CACTVS 3.370 Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl
Canonical SMILES CACTVS 3.370 Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl

IUPAC InChI

InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)

IUPAC InChI key

SBDNJUWAMKYJOX-UHFFFAOYSA-N
JMS

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-22

Last modified at

2012-04-27

Status

Released

Obsoleted

Not Assigned