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- ChemComp-M3W: 8-METHYL-2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: M3W
NameName: 8-methyl-2-(4-methylphenyl)-3,4-dihydroquinazolin-4-one

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Chemical information

Composition
Formula: C16H14N2O / Number of atoms: 33 / Formula weight: 250.295 / Formal charge: 0
Others

4ufy

Type: non-polymer / PDB classification: HETAIN / Three letter code: M3W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UFY
History
Create componentMar 20, 2015
Initial releaseApr 13, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

CACTVS 3.385Cc1ccc(cc1)C2=Nc3c(C)cccc3C(=O)N2
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)C2=Nc3c(cccc3C(=O)N2)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)C2=Nc3c(C)cccc3C(=O)N2
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)C2=Nc3c(cccc3C(=O)N2)C

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InChI

InChI 1.03InChI=1S/C16H14N2O/c1-10-6-8-12(9-7-10)15-17-14-11(2)4-3-5-13(14)16(19)18-15/h3-9H,1-2H3,(H,17,18,19)

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InChIKey

InChI 1.03VKQCBCMAFAIWOE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.68-methyl-2-(4-methylphenyl)-3H-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-4ufy:
Crystal structure of human tankyrase 2 in complex with TA-13

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