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- ChemComp-QZZ: 4-[3-cyano-6-(3-methoxyphenyl)-2-oxo-1H-pyridin-4-yl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: QZZ
NameName: 4-[3-cyano-6-(3-methoxyphenyl)-2-oxo-1H-pyridin-4-yl]benzoic acid

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Chemical information

Composition
Formula: C20H14N2O4 / Number of atoms: 40 / Formula weight: 346.336 / Formal charge: 0
Others

4unn

Type: non-polymer / Three letter code: QZZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UNN
History
Create componentMay 29, 2014
Initial releaseJun 17, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 12.01N#CC2=C(C=C(c1cccc(OC)c1)NC2=O)c3ccc(C(=O)O)cc3
CACTVS 3.385COc1cccc(c1)C2=CC(=C(C#N)C(=O)N2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.7.6COc1cccc(c1)C2=CC(=C(C(=O)N2)C#N)c3ccc(cc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)C2=CC(=C(C#N)C(=O)N2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.7.6COc1cccc(c1)C2=CC(=C(C(=O)N2)C#N)c3ccc(cc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H14N2O4/c1-26-15-4-2-3-14(9-15)18-10-16(17(11-21)19(23)22-18)12-5-7-13(8-6-12)20(24)25/h2-10H,1H3,(H,22,23)(H,24,25)

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InChIKey

InChI 1.03DYVOFZNYRIDQOP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[3-cyano-6-(3-methoxyphenyl)-2-oxo-1,2-dihydropyridin-4-yl]benzoic acid
OpenEye OEToolkits 1.7.64-[3-cyano-6-(3-methoxyphenyl)-2-oxidanylidene-1H-pyridin-4-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4unn:
Mtb TMK in complex with compound 8

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