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- ChemComp-Y0R: 5-[1-(4-methylphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: Y0R
NameName: 5-[1-(4-methylphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide

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Chemical information

Composition
Formula: C13H12N4O2S2 / Number of atoms: 33 / Formula weight: 320.39 / Formal charge: 0
Others

5fl6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y0R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FL6
History
Create componentOct 22, 2015
Initial releaseNov 11, 2015
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

CACTVS 3.385Cc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C13H12N4O2S2/c1-9-2-4-10(5-3-9)17-8-11(15-16-17)12-6-7-13(20-12)21(14,18)19/h2-8H,1H3,(H2,14,18,19)

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InChIKey

InChI 1.03SEKFZZJSHYKIBE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.65-[1-(4-methylphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-5fl6:
Three dimensional structure of human carbonic anhydrase IX in complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-triazol-4-yl)thiophene-2- sulfonamide

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