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- ChemComp-DRL: 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: DRL
NameName: 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C8H10N2OS / Number of atoms: 22 / Formula weight: 182.243 / Formal charge: 0
Others

3c4h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DRL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C4H
History
Create componentJan 31, 2008
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C1C2=C(N=C(N1)C)CCSC2
CACTVS 3.341CC1=NC2=C(CSCC2)C(=O)N1
OpenEye OEToolkits 1.5.0CC1=NC2=C(CSCC2)C(=O)N1

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SMILES CANONICAL

CACTVS 3.341CC1=NC2=C(CSCC2)C(=O)N1
OpenEye OEToolkits 1.5.0CC1=NC2=C(CSCC2)C(=O)N1

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InChI

InChI 1.03InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)

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InChIKey

InChI 1.03HRYKZAKEAVZGJD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one
OpenEye OEToolkits 1.5.02-methyl-3,5,7,8-tetrahydrothiopyrano[3,4-e]pyrimidin-4-one

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PDB entries

Showing all 2 items

PDB-3c4h:
Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor DR2313

PDB-4pnl:
Crystal structure of TNKS-2 in complex with DR2313.

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