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- ChemComp-0RU: 8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 0RU
NameName: 8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one

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Chemical information

Composition
Formula: C14H12N4OS / Number of atoms: 32 / Formula weight: 284.336 / Formal charge: 0
Others

4f0e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0RU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F0E
History
Create componentMay 7, 2012
Initial releaseAug 31, 2012
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 12.01O=C2N=C(Nc1c(cccc12)C)CSc3ncccn3
CACTVS 3.370Cc1cccc2C(=O)N=C(CSc3ncccn3)Nc12
OpenEye OEToolkits 1.7.6Cc1cccc2c1NC(=NC2=O)CSc3ncccn3

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SMILES CANONICAL

CACTVS 3.370Cc1cccc2C(=O)N=C(CSc3ncccn3)Nc12
OpenEye OEToolkits 1.7.6Cc1cccc2c1NC(=NC2=O)CSc3ncccn3

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InChI

InChI 1.03InChI=1S/C14H12N4OS/c1-9-4-2-5-10-12(9)17-11(18-13(10)19)8-20-14-15-6-3-7-16-14/h2-7H,8H2,1H3,(H,17,18,19)

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InChIKey

InChI 1.03ANAUZAZPUGQDNM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one
OpenEye OEToolkits 1.7.68-methyl-2-(pyrimidin-2-ylsulfanylmethyl)-1H-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-4f0e:
Human ADP-RIBOSYLTRANSFERASE 7 (ARTD7/PARP15), CATALYTIC DOMAIN IN COMPLEX WITH STO1102

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