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- ChemComp-7JV: 6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{H}-quinazolin-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 7JV
NameName: 6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{H}-quinazolin-4-one
Synonyms: 8-hydroxy-6-[2-(methoxymethyl)phenyl]-3H-quinazolin-4-one

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Chemical information

Composition
Formula: C16H14N2O3 / Number of atoms: 35 / Formula weight: 282.294 / Formal charge: 0
Others

5pa3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7JV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PA3
History
Create componentNov 2, 2016
Initial releaseNov 22, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 3.385COCc1ccccc1c2cc(O)c3NC=NC(=O)c3c2
OpenEye OEToolkits 2.0.6COCc1ccccc1c2cc3c(c(c2)O)NC=NC3=O

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SMILES CANONICAL

CACTVS 3.385COCc1ccccc1c2cc(O)c3NC=NC(=O)c3c2
OpenEye OEToolkits 2.0.6COCc1ccccc1c2cc3c(c(c2)O)NC=NC3=O

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InChI

InChI 1.03InChI=1S/C16H14N2O3/c1-21-8-10-4-2-3-5-12(10)11-6-13-15(14(19)7-11)17-9-18-16(13)20/h2-7,9,19H,8H2,1H3,(H,17,18,20)

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InChIKey

InChI 1.03CBWCDEQPQXXGLJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5pa3:
humanized COMT in complex with 8-hydroxy-6-[2-(methoxymethyl)phenyl]-3H-quinazolin-4-one

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