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- ChemComp-7JU: 7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one -

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Basic information

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

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Chemical information

Composition
Formula: C14H8F2N2O2 / Number of atoms: 28 / Formula weight: 274.222 / Formal charge: 0
Others

5pa2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7JU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PA2
History
Create componentNov 2, 2016
Initial releaseNov 22, 2017
Modify synonymsMar 1, 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(cc2C(=O)NC=Nc12)c3ccc(F)cc3
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(c(c2F)O)N=CNC3=O)F

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SMILES CANONICAL

CACTVS 3.385Oc1c(F)c(cc2C(=O)NC=Nc12)c3ccc(F)cc3
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(c(c2F)O)N=CNC3=O)F

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InChI

InChI 1.03InChI=1S/C14H8F2N2O2/c15-8-3-1-7(2-4-8)9-5-10-12(13(19)11(9)16)17-6-18-14(10)20/h1-6,19H,(H,17,18,20)

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InChIKey

InChI 1.03UPRNZWUAFGVMOP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5pa2:
humanized rat COMT in complex with 7-fluoro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one

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