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- ChemComp-NYJ: 4,5-dimethyl-3-phenylisoquinolin-1(2H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: NYJ
NameName: 4,5-dimethyl-3-phenylisoquinolin-1(2H)-one

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Chemical information

Composition
Formula: C17H15NO / Number of atoms: 34 / Formula weight: 249.307 / Formal charge: 0
Others

4uvw

Type: non-polymer / PDB classification: HETAIN / Three letter code: NYJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UVW
History
Create componentAug 8, 2014
Initial releaseJul 29, 2015
External linksUniChem / ChemSpider / 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

ACDLabs 12.01O=C2c3cccc(c3C(=C(c1ccccc1)N2)C)C
CACTVS 3.385Cc1cccc2C(=O)NC(=C(C)c12)c3ccccc3
OpenEye OEToolkits 1.7.6Cc1cccc2c1C(=C(NC2=O)c3ccccc3)C

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SMILES CANONICAL

CACTVS 3.385Cc1cccc2C(=O)NC(=C(C)c12)c3ccccc3
OpenEye OEToolkits 1.7.6Cc1cccc2c1C(=C(NC2=O)c3ccccc3)C

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InChI

InChI 1.03InChI=1S/C17H15NO/c1-11-7-6-10-14-15(11)12(2)16(18-17(14)19)13-8-4-3-5-9-13/h3-10H,1-2H3,(H,18,19)

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InChIKey

InChI 1.03GRSACGLQNOTJPL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,5-dimethyl-3-phenylisoquinolin-1(2H)-one
OpenEye OEToolkits 1.7.64,5-dimethyl-3-phenyl-2H-isoquinolin-1-one

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PDB entries

Showing all 1 items

PDB-4uvw:
Crystal structure of human tankyrase 2 in complex with 4,5-dimethyl-3- phenyl-1,2-dihydroisoquinolin-1-one

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