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- ChemComp-7JK: 6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7JK
NameName: 6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one
Synonyms: 8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-3H-quinazolin-4-one

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Chemical information

Composition
Formula: C19H20N4O3S / Number of atoms: 47 / Formula weight: 384.452 / Formal charge: 0
Others

5p9s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7JK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5P9S
History
Create componentNov 2, 2016
Initial releaseNov 22, 2017
Modify synonymsJun 5, 2020
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 3.385CN1CCN(CC1)C(=O)c2sc(c(C)c2)c3cc(O)c4N=CNC(=O)c4c3
OpenEye OEToolkits 2.0.6Cc1cc(sc1c2cc3c(c(c2)O)N=CNC3=O)C(=O)N4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C(=O)c2sc(c(C)c2)c3cc(O)c4N=CNC(=O)c4c3
OpenEye OEToolkits 2.0.6Cc1cc(sc1c2cc3c(c(c2)O)N=CNC3=O)C(=O)N4CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C19H20N4O3S/c1-11-7-15(19(26)23-5-3-22(2)4-6-23)27-17(11)12-8-13-16(14(24)9-12)20-10-21-18(13)25/h7-10,24H,3-6H2,1-2H3,(H,20,21,25)

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InChIKey

InChI 1.03DNJWFDOPNCCIRY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5p9s:
humanized rat COMT in complex with 8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-3H-quinazolin-4-one

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