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- ChemComp-F54: 2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquin... -

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Basic information

EntryDatabase: PDB chemical components / ID: F54
NameName: 2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid

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Chemical information

Composition
Formula: C23H16ClFN2O2 / Number of atoms: 45 / Formula weight: 406.837 / Formal charge: 0
Others

6cjf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F54 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CJF
History
Create componentFeb 27, 2018
Initial releaseMay 23, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / 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 12.01c2(c1ccc(C)nc1Cl)ccc(cc2)c4nc3ccc(F)cc3c(c4C)C(=O)O
CACTVS 3.385Cc1ccc(c(Cl)n1)c2ccc(cc2)c3nc4ccc(F)cc4c(C(O)=O)c3C
OpenEye OEToolkits 2.0.6Cc1ccc(c(n1)Cl)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(c(Cl)n1)c2ccc(cc2)c3nc4ccc(F)cc4c(C(O)=O)c3C
OpenEye OEToolkits 2.0.6Cc1ccc(c(n1)Cl)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C23H16ClFN2O2/c1-12-3-9-17(22(24)26-12)14-4-6-15(7-5-14)21-13(2)20(23(28)29)18-11-16(25)8-10-19(18)27-21/h3-11H,1-2H3,(H,28,29)

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InChIKey

InChI 1.03NPMKPVGSRBWMIO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid
OpenEye OEToolkits 2.0.62-[4-(2-chloranyl-6-methyl-pyridin-3-yl)phenyl]-6-fluoranyl-3-methyl-quinoline-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6cjf:
Human dihydroorotate dehydrogenase bound to 4-quinoline carboxylic acid inhibitor 43

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