Chemical Components in the PDB

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LUR : Summary

Code

LUR

One-letter code

X

Molecule name

{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid

Synonyms

Lumiracoxib

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid
OpenEye OEToolkits 1.7.6 2-[2-[(2-chloranyl-6-fluoranyl-phenyl)amino]-5-methyl-phenyl]ethanoic acid

Formula

C15 H13 Cl F N O2

Formal charge

0

Molecular weight

293.721 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2cccc(F)c2Nc1ccc(cc1CC(=O)O)C
SMILES CACTVS 3.370 Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)F
Canonical SMILES CACTVS 3.370 Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)F

IUPAC InChI

InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)

IUPAC InChI key

KHPKQFYUPIUARC-UHFFFAOYSA-N
LUR

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-26

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned