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- ChemComp-16I: N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE-2-CARBOXAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: 16I
NameName: N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]thiophene-2-carboxamide

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Chemical information

Composition
Formula: C19H13N3O2S / Number of atoms: 38 / Formula weight: 347.39 / Formal charge: 0
Others

4buv

Type: non-polymer / PDB classification: HETAIN / Three letter code: 16I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BUV
History
Create componentJun 24, 2013
Initial releaseOct 30, 2013
Modify descriptorSep 5, 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=Nc1ccccc1C(=O)N2)cc3)c4sccc4
CACTVS 3.385O=C(Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)c4sccc4
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)NC(=O)c4cccs4

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)c4sccc4
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)NC(=O)c4cccs4

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InChI

InChI 1.03InChI=1S/C19H13N3O2S/c23-18-14-4-1-2-5-15(14)21-17(22-18)12-7-9-13(10-8-12)20-19(24)16-6-3-11-25-16/h1-11H,(H,20,24)(H,21,22,23)

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InChIKey

InChI 1.03ZYFVSGVBEBJHCD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]thiophene-2-carboxamide
OpenEye OEToolkits 1.9.2N-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]thiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4buv:
Crystal structure of human tankyrase 2 in complex with N-(4-(4-oxo-3, 4-dihydroquinazolin-2-yl)phenyl)thiophene-2-carboxamide

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