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- ChemComp-IWH: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: IWH
NameName: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

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Chemical information

Composition
Formula: C15H16N2O2 / Number of atoms: 35 / Formula weight: 256.3 / Formal charge: 0
Others

3pn1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IWH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PN1
History
Create componentNov 19, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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=C(C1=CN(C(=O)C=C1)Cc2c(cc(cc2)C)C)N
CACTVS 3.370Cc1ccc(CN2C=C(C=CC2=O)C(N)=O)c(C)c1
OpenEye OEToolkits 1.7.0Cc1ccc(c(c1)C)CN2C=C(C=CC2=O)C(=O)N

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(CN2C=C(C=CC2=O)C(N)=O)c(C)c1
OpenEye OEToolkits 1.7.0Cc1ccc(c(c1)C)CN2C=C(C=CC2=O)C(=O)N

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InChI

InChI 1.03InChI=1S/C15H16N2O2/c1-10-3-4-12(11(2)7-10)8-17-9-13(15(16)19)5-6-14(17)18/h3-7,9H,8H2,1-2H3,(H2,16,19)

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InChIKey

InChI 1.03TUJVPUNUHQIBSM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
OpenEye OEToolkits 1.7.01-[(2,4-dimethylphenyl)methyl]-6-oxo-pyridine-3-carboxamide

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