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- ChemComp-7JM: 6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 7JM
NameName: 6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-one
Synonyms: 8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one

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Chemical information

Composition
Formula: C14H11N3O2 / Number of atoms: 30 / Formula weight: 253.256 / Formal charge: 0
Others

5p9v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7JM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5P9V
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 3.385Cc1ncccc1c2cc(O)c3N=CNC(=O)c3c2
OpenEye OEToolkits 2.0.6Cc1c(cccn1)c2cc3c(c(c2)O)N=CNC3=O

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SMILES CANONICAL

CACTVS 3.385Cc1ncccc1c2cc(O)c3N=CNC(=O)c3c2
OpenEye OEToolkits 2.0.6Cc1c(cccn1)c2cc3c(c(c2)O)N=CNC3=O

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InChI

InChI 1.03InChI=1S/C14H11N3O2/c1-8-10(3-2-4-15-8)9-5-11-13(12(18)6-9)16-7-17-14(11)19/h2-7,18H,1H3,(H,16,17,19)

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InChIKey

InChI 1.03VPSVVKQCDRXIFW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5p9v:
humanized rat COMT in complex with 8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one

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