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- ChemComp-L7A: N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: L7A
NameName: N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide
Synonyms: 3-Benzoylamino-5-(pyridin-4-yl)-(1H)-pyridin-2-one

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Chemical information

Composition
Formula: C17H13N3O2 / Number of atoms: 35 / Formula weight: 291.304 / Formal charge: 0
Others

3qgw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L7A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QGW
History
Create componentMay 26, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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=C2C(NC(=O)c1ccccc1)=CC(=CN2)c3ccncc3
CACTVS 3.370O=C1NC=C(C=C1NC(=O)c2ccccc2)c3ccncc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)C(=O)NC2=CC(=CNC2=O)c3ccncc3

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SMILES CANONICAL

CACTVS 3.370O=C1NC=C(C=C1NC(=O)c2ccccc2)c3ccncc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)C(=O)NC2=CC(=CNC2=O)c3ccncc3

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InChI

InChI 1.03InChI=1S/C17H13N3O2/c21-16(13-4-2-1-3-5-13)20-15-10-14(11-19-17(15)22)12-6-8-18-9-7-12/h1-11H,(H,19,22)(H,20,21)

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InChIKey

InChI 1.03KASWEFFYPLWMCM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide
OpenEye OEToolkits 1.7.2N-(2-oxidanylidene-5-pyridin-4-yl-1H-pyridin-3-yl)benzamide

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PDB entries

Showing all 1 items

PDB-3qgw:
Crystal Structure of ITK kinase bound to an inhibitor

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