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- ChemComp-7JH: 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{H}-quinazolin-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 7JH
NameName: 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{H}-quinazolin-4-one
Synonyms: 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one

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Chemical information

Composition
Formula: C13H11N3O2S / Number of atoms: 30 / Formula weight: 273.31 / Formal charge: 0
Others

5p9q
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7JH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5P9Q
History
Create componentNov 2, 2016
Initial releaseNov 22, 2017
Modify synonymsMar 13, 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 3.385Cc1sc(c(C)n1)c2cc(O)c3N=CNC(=O)c3c2
OpenEye OEToolkits 2.0.6Cc1c(sc(n1)C)c2cc3c(c(c2)O)N=CNC3=O

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SMILES CANONICAL

CACTVS 3.385Cc1sc(c(C)n1)c2cc(O)c3N=CNC(=O)c3c2
OpenEye OEToolkits 2.0.6Cc1c(sc(n1)C)c2cc3c(c(c2)O)N=CNC3=O

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InChI

InChI 1.03InChI=1S/C13H11N3O2S/c1-6-12(19-7(2)16-6)8-3-9-11(10(17)4-8)14-5-15-13(9)18/h3-5,17H,1-2H3,(H,14,15,18)

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InChIKey

InChI 1.03FCTDLOYVTPYHMT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5pa5:
humanized rat COMT in complex with 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one

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