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- ChemComp-P4L: 2-pyridin-2-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: P4L
NameName: 2-pyridin-2-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol

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Chemical information

Composition
Formula: C12H11N3OS / Number of atoms: 28 / Formula weight: 245.3 / Formal charge: 0
Others

3mhk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P4L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MHK
History
Create componentApr 14, 2010
Modify aromatic flagJun 4, 2011
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 12.01n1c(O)c3c(nc1c2ncccc2)CCSC3
CACTVS 3.370Oc1nc(nc2CCSCc12)c3ccccn3
OpenEye OEToolkits 1.7.0c1ccnc(c1)c2nc3c(c(n2)O)CSCC3

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SMILES CANONICAL

CACTVS 3.370Oc1nc(nc2CCSCc12)c3ccccn3
OpenEye OEToolkits 1.7.0c1ccnc(c1)c2nc3c(c(n2)O)CSCC3

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InChI

InChI 1.03InChI=1S/C12H11N3OS/c16-12-8-7-17-6-4-9(8)14-11(15-12)10-3-1-2-5-13-10/h1-3,5H,4,6-7H2,(H,14,15,16)

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InChIKey

InChI 1.03RBVWEFJWVRUKIS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(pyridin-2-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol
OpenEye OEToolkits 1.7.02-pyridin-2-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol

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PDB entries

Showing all 1 items

PDB-3mhk:
Human tankyrase 2 - catalytic PARP domain in complex with 2-(2-pyridyl)-7,8-dihydro-5h-thiino[4,3-d]pyrimidin-4-ol

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