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

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Basic information

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

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Chemical information

Composition
Formula: C14H9FN2O2 / Number of atoms: 28 / Formula weight: 256.232 / Formal charge: 0
Others

5p9t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7JD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5P9T
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 3.385Oc1cc(cc2C(=O)NC=Nc12)c3ccc(F)cc3
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(c(c2)O)N=CNC3=O)F

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SMILES CANONICAL

CACTVS 3.385Oc1cc(cc2C(=O)NC=Nc12)c3ccc(F)cc3
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(c(c2)O)N=CNC3=O)F

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InChI

InChI 1.03InChI=1S/C14H9FN2O2/c15-10-3-1-8(2-4-10)9-5-11-13(12(18)6-9)16-7-17-14(11)19/h1-7,18H,(H,16,17,19)

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InChIKey

InChI 1.03MVFBYXBGOWGDLX-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-5p9t:
humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one

PDB-5pa4:
humanized rat COMT in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one

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