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- ChemComp-X0Q: 5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: X0Q
NameName: 5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide

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Chemical information

Composition
Formula: C13H9N5O2S2 / Number of atoms: 31 / Formula weight: 331.373 / Formal charge: 0
Others

4bf6

Type: non-polymer / PDB classification: HETAIN / Three letter code: X0Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BF6
History
Create componentMar 15, 2013
Modify formulaMar 18, 2013
Modify value orderMar 18, 2013
Other modificationMar 18, 2013
Initial releaseJan 22, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / Nikkaji / 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=S(=O)(c3sc(c2nnn(c1cc(C#N)ccc1)c2)cc3)N
CACTVS 3.385N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc(c3)C#N
OpenEye OEToolkits 1.9.2c1cc(cc(c1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N)C#N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc(c3)C#N
OpenEye OEToolkits 1.9.2c1cc(cc(c1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N)C#N

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InChI

InChI 1.03InChI=1S/C13H9N5O2S2/c14-7-9-2-1-3-10(6-9)18-8-11(16-17-18)12-4-5-13(21-12)22(15,19)20/h1-6,8H,(H2,15,19,20)

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InChIKey

InChI 1.03SUOSUWXLPRQCMG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[1-(3-cyanophenyl)-1H-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
OpenEye OEToolkits 1.9.25-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-4bf6:
Three dimensional structure of human carbonic anhydrase II in complex with 5-(1-(3-Cyanophenyl)-1H-1,2,3-triazol-4-yl)thiophene-2- sulfonamide

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