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- ChemComp-HPU: N-[3-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydropyridin-2-yl)phenyl]met... -

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Basic information

EntryDatabase: PDB chemical components / ID: HPU
NameName: N-[3-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydropyridin-2-yl)phenyl]methanesulfonamide

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Chemical information

Composition
Formula: C18H16N2O4S / Number of atoms: 41 / Formula weight: 356.396 / Formal charge: 0
Others

3w0t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HPU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W0T
History
Create componentNov 14, 2012
Initial releaseNov 6, 2013
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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=C3C=C(c1ccccc1)C=C(c2cccc(NS(=O)(=O)C)c2)N3O
CACTVS 3.370C[S](=O)(=O)Nc1cccc(c1)C2=CC(=CC(=O)N2O)c3ccccc3
OpenEye OEToolkits 1.7.6CS(=O)(=O)Nc1cccc(c1)C2=CC(=CC(=O)N2O)c3ccccc3

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SMILES CANONICAL

CACTVS 3.370C[S](=O)(=O)Nc1cccc(c1)C2=CC(=CC(=O)N2O)c3ccccc3
OpenEye OEToolkits 1.7.6CS(=O)(=O)Nc1cccc(c1)C2=CC(=CC(=O)N2O)c3ccccc3

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InChI

InChI 1.03InChI=1S/C18H16N2O4S/c1-25(23,24)19-16-9-5-8-14(10-16)17-11-15(12-18(21)20(17)22)13-6-3-2-4-7-13/h2-12,19,22H,1H3

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InChIKey

InChI 1.03MDYXMYBWSBAIMZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydropyridin-2-yl)phenyl]methanesulfonamide
OpenEye OEToolkits 1.7.6N-[3-(1-oxidanyl-6-oxidanylidene-4-phenyl-pyridin-2-yl)phenyl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-3w0t:
Human Glyoxalase I with an N-hydroxypyridone derivative inhibitor

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