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- ChemComp-BRE: 2-BIPHENYL-4-YL-6-FLUORO-3-METHYL-QUINOLINE-4-CARBOXYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: BRE
NameName: 2-biphenyl-4-yl-6-fluoro-3-methyl-quinoline-4-carboxylic acid
Synonyms: BREQUINAR ANALOG

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Chemical information

Composition
Formula: C23H16FNO2 / Number of atoms: 43 / Formula weight: 357.377 / Formal charge: 0
Others

1d3g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BRE / Model coordinates PDB-ID: 1D3G
History
Create componentOct 1, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04Fc1ccc2nc(c(c(c2c1)C(=O)O)C)c4ccc(c3ccccc3)cc4
CACTVS 3.341Cc1c(nc2ccc(F)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4)F)C(=O)O

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SMILES CANONICAL

CACTVS 3.341Cc1c(nc2ccc(F)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4)F)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H16FNO2/c1-14-21(23(26)27)19-13-18(24)11-12-20(19)25-22(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,27)

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InChIKey

InChI 1.03WYKKHJQZENLZID-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-biphenyl-4-yl-6-fluoro-3-methylquinoline-4-carboxylic acid
OpenEye OEToolkits 1.5.06-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1d3g:
HUMAN DIHYDROOROTATE DEHYDROGENASE COMPLEXED WITH BREQUINAR ANALOG

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