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- ChemComp-9B2: 2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 9B2
NameName: 2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one

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Chemical information

Composition
Formula: C19H19N3O / Number of atoms: 42 / Formula weight: 305.374 / Formal charge: 0
Others

5nvh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9B2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NVH
History
Create componentMay 4, 2017
Initial releaseMar 14, 2018
External linksUniChem / ChemSpider / PubChem / 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 3.385O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCCCC4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCCCC4

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SMILES CANONICAL

CACTVS 3.385O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCCCC4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCCCC4

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InChI

InChI 1.03InChI=1S/C19H19N3O/c23-19-16-6-2-3-7-17(16)20-18(21-19)14-8-10-15(11-9-14)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-13H2,(H,20,21,23)

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InChIKey

InChI 1.03CVOACSZXXZBJFG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-5nvh:
Crystal structure of TNKS2 in complex with 2-[4-(piperidin-1-yl)phenyl]-3,4-dihydroquinazolin-4-one

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