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

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Basic information

EntryDatabase: PDB chemical components / ID: LUR
NameName: {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid
Synonyms: Lumiracoxib

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Chemical information

Composition
Formula: C15H13ClFNO2 / Number of atoms: 33 / Formula weight: 293.721 / Formal charge: 0
Others

4iiz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LUR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IIZ
History
Create componentDec 26, 2012
Initial releaseJan 25, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)F

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03KHPKQFYUPIUARC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid
OpenEye OEToolkits 1.7.62-[2-[(2-chloranyl-6-fluoranyl-phenyl)amino]-5-methyl-phenyl]ethanoic acid

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PDB entries

Showing all 6 items

PDB-4iiz:
Crystal structure of wild-type human transthyretin in complex with lumiracoxib

PDB-4ik6:
Crystal structure of human transthyretin in complex with lumiracoxib

PDB-4oty:
Crystal structure of lumiracoxib bound to the apo-mouse-cyclooxygenase-2

PDB-4rrw:
Crystal Structure of Apo Murine Cyclooxygenase-2

PDB-4rrx:
Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib

PDB-4rrz:
Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib

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