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- ChemComp-7JF: 7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 7JF
NameName: 7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one
Synonyms: 7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one

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Chemical information

Composition
Formula: C20H11F3N2O2 / Number of atoms: 38 / Formula weight: 368.309 / Formal charge: 0
Others

5p9o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7JF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5P9O
History
Create componentNov 2, 2016
Initial releaseNov 22, 2017
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Oc1c(F)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c4C(=O)NC=Nc14
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(c(c(c3c2C(=O)NC=N3)O)F)c4ccc(cc4)F)F

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SMILES CANONICAL

CACTVS 3.385Oc1c(F)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c4C(=O)NC=Nc14
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(c(c(c3c2C(=O)NC=N3)O)F)c4ccc(cc4)F)F

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InChI

InChI 1.03InChI=1S/C20H11F3N2O2/c21-12-5-1-10(2-6-12)14-15(11-3-7-13(22)8-4-11)17(23)19(26)18-16(14)20(27)25-9-24-18/h1-9,26H,(H,24,25,27)

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InChIKey

InChI 1.03TXLMFDIODMWHDL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5p9o:
humanized rat COMT in complex with 7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one

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