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- ChemComp-V30: 2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sul... -

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Basic information

EntryDatabase: PDB chemical components / ID: V30
NameName: 2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide

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Chemical information

Composition
Formula: C12H15N3O3S2 / Number of atoms: 35 / Formula weight: 313.396 / Formal charge: 0
Others

3ny6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: V30 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NY6
History
Create componentAug 9, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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=C1c2c(c(sc2N=C(SCC(=O)NCCO)N1)C)C
CACTVS 3.370Cc1sc2N=C(NC(=O)c2c1C)SCC(=O)NCCO
OpenEye OEToolkits 1.7.0Cc1c(sc2c1C(=O)NC(=N2)SCC(=O)NCCO)C

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SMILES CANONICAL

CACTVS 3.370Cc1sc2N=C(NC(=O)c2c1C)SCC(=O)NCCO
OpenEye OEToolkits 1.7.0Cc1c(sc2c1C(=O)NC(=N2)SCC(=O)NCCO)C

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InChI

InChI 1.03InChI=1S/C12H15N3O3S2/c1-6-7(2)20-11-9(6)10(18)14-12(15-11)19-5-8(17)13-3-4-16/h16H,3-5H2,1-2H3,(H,13,17)(H,14,15,18)

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InChIKey

InChI 1.03ICCYYTXQEBNXNT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide
OpenEye OEToolkits 1.7.02-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)ethanamide

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PDB entries

Showing all 1 items

PDB-3ny6:
Catalytic fragment of cholix toxin from vibrio cholerae in complex with inhibitor V30

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