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- ChemComp-QYA: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: QYA
NameName: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide

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Chemical information

Composition
Formula: C12H12N4O5S / Number of atoms: 34 / Formula weight: 324.312 / Formal charge: 0
Others

6vj3

Type: non-polymer / PDB classification: HETAIN / Three letter code: QYA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VJ3
History
Create componentJan 15, 2020
Initial releaseMar 11, 2020
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 12.01C1=CC(NC(N1CC(Nc2ccc(cc2)S(N)(=O)=O)=O)=O)=O
CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=O)CN2C=CC(=O)NC2=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)CN2C=CC(=O)NC2=O)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=O)CN2C=CC(=O)NC2=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)CN2C=CC(=O)NC2=O)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C12H12N4O5S/c13-22(20,21)9-3-1-8(2-4-9)14-11(18)7-16-6-5-10(17)15-12(16)19/h1-6H,7H2,(H,14,18)(H2,13,20,21)(H,15,17,19)

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InChIKey

InChI 1.03FIFNUJTXJIFDBS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide
OpenEye OEToolkits 2.0.72-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-6vj3:
Carbonic Anhydrase II in complex with pyrimidine-based inhibitor

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