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- ChemComp-EWY: 3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: EWY
NameName: 3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

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Chemical information

Composition
Formula: C13H13N3O4S2 / Number of atoms: 35 / Formula weight: 339.39 / Formal charge: 0
Others

4qsb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EWY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QSB
History
Create componentJul 24, 2014
Initial releaseJan 21, 2015
External linksUniChem / ChemSpider / BindingDB / 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 12.01O=C2C=C(N=C(SCC(=O)c1cccc(c1)S(=O)(=O)N)N2)C
CACTVS 3.385CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C13H13N3O4S2/c1-8-5-12(18)16-13(15-8)21-7-11(17)9-3-2-4-10(6-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18)

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InChIKey

InChI 1.03NYRNFJQJOXIJHL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
OpenEye OEToolkits 1.7.63-[2-[(4-methyl-6-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanoyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4qsb:
Crystal structure of human carbonic anhydrase isozyme II with 3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}benzenesulfonamide

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