Chemical Components in the PDB

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DIF : Summary

Code

DIF

One-letter code

X

Molecule name

2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID

Synonyms

DICLOFENAC

Systematic names

ProgramVersionName
ACDLabs 10.04 {2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid
OpenEye OEToolkits 1.5.0 2-[2-[(2,6-dichlorophenyl)amino]phenyl]ethanoic acid

Formula

C14 H11 Cl2 N O2

Formal charge

0

Molecular weight

296.149 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2cccc(Cl)c2Nc1ccccc1CC(=O)O
SMILES CACTVS 3.341 OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
Canonical SMILES CACTVS 3.341 OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl

IUPAC InChI

InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

IUPAC InChI key

DCOPUUMXTXDBNB-UHFFFAOYSA-N
DIF

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-01-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned