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- ChemComp-ID8: 2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ID8
NameName: 2-[(2,3-dimethylphenyl)amino]benzoic acid / Synonyms: MEFENAMIC ACID
Commentantiinflammatory*YM

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Chemical information

Composition
Formula: C15H15NO2 / Number of atoms: 33 / Formula weight: 241.285 / Formal charge: 0
Others

2xn3

Type: non-polymer / PDB classification: HETAIN / Three letter code: ID8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XN3
History
Modify synonymsApr 7, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=C(O)c2c(Nc1cccc(c1C)C)cccc2
CACTVS 3.352Cc1cccc(Nc2ccccc2C(O)=O)c1C
OpenEye OEToolkits 1.6.1Cc1cccc(c1C)Nc2ccccc2C(=O)O

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SMILES CANONICAL

CACTVS 3.352Cc1cccc(Nc2ccccc2C(O)=O)c1C
OpenEye OEToolkits 1.6.1Cc1cccc(c1C)Nc2ccccc2C(=O)O

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InChI

InChI 1.03InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)

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InChIKey

InChI 1.03HYYBABOKPJLUIN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(2,3-dimethylphenyl)amino]benzoic acid
OpenEye OEToolkits 1.6.12-[(2,3-dimethylphenyl)amino]benzoic acid

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PDB entries

Showing all 5 items

PDB-2xn3:
Crystal structure of thyroxine-binding globulin complexed with mefenamic acid

PDB-3r43:
AKR1C3 complexed with mefenamic acid

PDB-4g2z:
Crystal Structure of C-lobe of Bovine lactoferrin Complexed with Mefenamic acid at 1.90 A Resolution

PDB-4jqa:
AKR1C2 complex with mefenamic acid

PDB-5ikr:
The Structure of Mefenamic Acid Bound to Human Cyclooxygenase-2

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