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- ChemComp-JQF: 3-METHYL-N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL)BUTANAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: JQF
NameName: 3-methyl-N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl)butanamide

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Chemical information

Composition
Formula: C19H19N3O2 / Number of atoms: 43 / Formula weight: 321.373 / Formal charge: 0
Others

4bue

Type: non-polymer / PDB classification: HETAIN / Three letter code: JQF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BUE
History
Create componentJun 20, 2013
Initial releaseOct 30, 2013
Other modificationMay 12, 2014
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=C(Nc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3)CC(C)C
CACTVS 3.370CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.7.6CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2

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SMILES CANONICAL

CACTVS 3.370CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.7.6CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2

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InChI

InChI 1.03InChI=1S/C19H19N3O2/c1-12(2)11-17(23)20-14-9-7-13(8-10-14)18-21-16-6-4-3-5-15(16)19(24)22-18/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22,24)

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InChIKey

InChI 1.03IJWQZPJVSBDCPK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-methyl-N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]butanamide
OpenEye OEToolkits 1.7.63-methyl-N-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]butanamide

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PDB entries

Showing all 1 items

PDB-4bue:
Crystal structure of human tankyrase 2 in complex with 3-methyl-N-(4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl)butanamide

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