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- ChemComp-NFL: 2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: NFL
NameName: 2-{[3-(trifluoromethyl)phenyl]amino}nicotinic acid
Synonyms: 2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE-CARBOXYLIC ACID

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Chemical information

Composition
Formula: C13H9F3N2O2 / Number of atoms: 29 / Formula weight: 282.218 / Formal charge: 0
Others

1td7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NFL / Model coordinates PDB-ID: 1TD7
History
Create componentMay 26, 2004
Modify descriptorJun 4, 2011
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 10.04FC(F)(F)c1cc(ccc1)Nc2ncccc2C(=O)O
CACTVS 3.341OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

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InChIKey

InChI 1.03JZFPYUNJRRFVQU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
OpenEye OEToolkits 1.5.02-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid

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PDB entries

Showing all 4 items

PDB-1td7:
Interactions of a specific non-steroidal anti-inflammatory drug (NSAID) with group I phospholipase A2 (PLA2): Crystal structure of the complex formed between PLA2 and niflumic acid at 2.5 A resolution

PDB-2wm3:
Crystal structure of NmrA-like family domain containing protein 1 in complex with niflumic acid

PDB-7ty8:
Cryo-EM structure of human Anion Exchanger 1 bound to Niflumic Acid

PDB-8shc:
Pendrin in complex with Niflumic acid

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