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- ChemComp-3QI: 5,6-DIMETHYL-3-(4-METHYL-2-PYRIDINYL)-2-THIOXO-2,3-DIHYDROTHIENO[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3QI
NameName: 5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-thioxo-2,3-dihydrothieno[2,3- D]pyrimidin-4(1H)-one

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Chemical information

Composition
Formula: C14H13N3OS2 / Number of atoms: 33 / Formula weight: 303.403 / Formal charge: 0
Others

4anp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3QI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ANP
History
Create componentMar 21, 2012
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C1c3c(c(sc3N=C(S)N1c2nccc(c2)C)C)C
CACTVS 3.370Cc1ccnc(c1)N2C(=Nc3sc(C)c(C)c3C2=O)S
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)N2C(=O)c3c(c(sc3N=C2S)C)C

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SMILES CANONICAL

CACTVS 3.370Cc1ccnc(c1)N2C(=Nc3sc(C)c(C)c3C2=O)S
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)N2C(=O)c3c(c(sc3N=C2S)C)C

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InChI

InChI 1.03InChI=1S/C14H13N3OS2/c1-7-4-5-15-10(6-7)17-13(18)11-8(2)9(3)20-12(11)16-14(17)19/h4-6H,1-3H3,(H,16,19)

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InChIKey

InChI 1.03NYDQMBWQPMNQIZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015,6-dimethyl-3-(4-methylpyridin-2-yl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.65,6-dimethyl-3-(4-methylpyridin-2-yl)-2-sulfanyl-thieno[2,3-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-4anp:
Crystal structure of human phenylalanine hydroxylase in complex with a pharmacological chaperone

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