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- ChemComp-KKV: 4-[2-(4-fluorophenyl)-5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl]ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: KKV
NameName: 4-[2-(4-fluorophenyl)-5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl]benzoic acid

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Chemical information

Composition
Formula: C18H12FNO4 / Number of atoms: 36 / Formula weight: 325.291 / Formal charge: 0
Others

6nel

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KKV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NEL
History
Create componentJan 2, 2019
Initial releaseMay 1, 2019
External linksUniChem / ChemSpider / ChEMBL / 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 12.01O=C2C(O)=CC(c1ccc(cc1)C(=O)O)=C(N2)c3ccc(cc3)F
CACTVS 3.385OC(=O)c1ccc(cc1)C2=C(NC(=O)C(=C2)O)c3ccc(F)cc3
OpenEye OEToolkits 2.0.6c1cc(ccc1C2=C(NC(=O)C(=C2)O)c3ccc(cc3)F)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(cc1)C2=C(NC(=O)C(=C2)O)c3ccc(F)cc3
OpenEye OEToolkits 2.0.6c1cc(ccc1C2=C(NC(=O)C(=C2)O)c3ccc(cc3)F)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H12FNO4/c19-13-7-5-11(6-8-13)16-14(9-15(21)17(22)20-16)10-1-3-12(4-2-10)18(23)24/h1-9,21H,(H,20,22)(H,23,24)

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InChIKey

InChI 1.03ZTIFGKNOJZNMHX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[2-(4-fluorophenyl)-5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl]benzoic acid
OpenEye OEToolkits 2.0.64-[2-(4-fluorophenyl)-5-oxidanyl-6-oxidanylidene-1~{H}-pyridin-3-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-6nel:
4-(2-(4-fluorophenyl)-5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzoic acid bound to influenza 2009 pH1N1 endonuclease

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