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- ChemComp-TLF: 2-[(3-chloro-2-methylphenyl)amino]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: TLF
NameName: 2-[(3-chloro-2-methylphenyl)amino]benzoic acid / Synonyms: Tolfenamic acid
Commentantiinflammatory, inhibitor*YM

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Chemical information

Composition
Formula: C14H12ClNO2 / Number of atoms: 30 / Formula weight: 261.704 / Formal charge: 0
Others

4g77

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TLF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G77
History
Create componentAug 16, 2012
Initial releaseAug 24, 2012
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(Nc1ccccc1C(=O)O)c2C
CACTVS 3.370Cc1c(Cl)cccc1Nc2ccccc2C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(cccc1Cl)Nc2ccccc2C(=O)O

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SMILES CANONICAL

CACTVS 3.370Cc1c(Cl)cccc1Nc2ccccc2C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(cccc1Cl)Nc2ccccc2C(=O)O

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InChI

InChI 1.03InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)

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InChIKey

InChI 1.03YEZNLOUZAIOMLT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(3-chloro-2-methylphenyl)amino]benzoic acid
OpenEye OEToolkits 1.7.62-[(3-chloranyl-2-methyl-phenyl)amino]benzoic acid

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PDB entries

Showing all 5 items

PDB-4g77:
Crystal Structure of C-lobe of Bovine lactoferrin Complexed with tolfenamic acid at 1.98 A Resolution

PDB-5ikt:
The Structure of Tolfenamic Acid Bound to Human Cyclooxygenase-2

PDB-6ap6:
Crystal Structure of DAD2 in complex with tolfenamic acid

PDB-7g08:
Crystal Structure of human FABP4 in complex with 2-(3-chloro-2-methylanilino)benzoic acid, i.e. SMILES c1(c(cccc1)C(=O)O)Nc1c(c(ccc1)Cl)C with IC50=0.482076 microM

PDB-8z30:
Crystal structure of HOIP PUB domain in complex with tolfenamic acid complex

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