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- ChemComp-HNS: 3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: HNS
NameName: 3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid

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Chemical information

Composition
Formula: C13H11NO4 / Number of atoms: 29 / Formula weight: 245.231 / Formal charge: 0
Others

6e3n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HNS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E3N
History
Create componentJul 16, 2018
Initial releaseJul 17, 2019
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(O)C=1NC(=CC(C=1O)=O)c2ccccc2C
CACTVS 3.385Cc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O
OpenEye OEToolkits 2.0.6Cc1ccccc1C2=CC(=O)C(=C(N2)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O
OpenEye OEToolkits 2.0.6Cc1ccccc1C2=CC(=O)C(=C(N2)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C13H11NO4/c1-7-4-2-3-5-8(7)9-6-10(15)12(16)11(14-9)13(17)18/h2-6,16H,1H3,(H,14,15)(H,17,18)

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InChIKey

InChI 1.03XRLUBEBGQPTVFH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid
OpenEye OEToolkits 2.0.66-(2-methylphenyl)-3-oxidanyl-4-oxidanylidene-1~{H}-pyridine-2-carboxylic acid

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PDB entries

Showing all 2 items

PDB-6e3n:
The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 3-hydroxy-4-oxo-6-(o-tolyl)-1,4-dihydropyridine-2-carboxylic acid

PDB-9pmp:
Influenza PA-N Endonuclease I38T mutant with compound 1 (3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid)

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