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- ChemComp-238: 6-CHLORO-2-(2'-FLUOROBIPHENYL-4-YL)-3-METHYLQUINOLINE-4-CARBOXYLI... -

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Basic information

EntryDatabase: PDB chemical components / ID: 238
NameName: 6-chloro-2-(2'-fluorobiphenyl-4-yl)-3-methylquinoline-4-carboxylic acid

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Chemical information

Composition
Formula: C23H15ClFNO2 / Number of atoms: 43 / Formula weight: 391.822 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 238 / Ideal coordinates details: Corina V3.40
History
Create componentMay 29, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04Fc1ccccc1c4ccc(c2nc3ccc(Cl)cc3c(c2C)C(=O)O)cc4
CACTVS 3.341Cc1c(nc2ccc(Cl)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4F
OpenEye OEToolkits 1.5.0Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4F)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.341Cc1c(nc2ccc(Cl)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4F
OpenEye OEToolkits 1.5.0Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4F)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H15ClFNO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)

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InChIKey

InChI 1.03JMFHBQIOFLEORU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-chloro-2-(2'-fluorobiphenyl-4-yl)-3-methylquinoline-4-carboxylic acid
OpenEye OEToolkits 1.5.06-chloro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-quinoline-4-carboxylic acid

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PDB entries

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PDB-2prh:
The structures of apo- and inhibitor bound human dihydroorotate dehydrogenase reveal conformational flexibility within the inhibitor binding site

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