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- ChemComp-8JS: 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 8JS
NameName: 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide

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Chemical information

Composition
Formula: C13H12FN3O2S2 / Number of atoms: 33 / Formula weight: 325.382 / Formal charge: 0
Others

5uln

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8JS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ULN
History
Create componentFeb 9, 2017
Initial releaseOct 11, 2017
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 12.01c1cc(ccc1NC(Nc2ccc(cc2)S(N)(=O)=O)=S)F
CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=S)Nc2ccc(cc2)S(=O)(=O)N)F

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=S)Nc2ccc(cc2)S(=O)(=O)N)F

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InChI

InChI 1.03InChI=1S/C13H12FN3O2S2/c14-9-1-3-10(4-2-9)16-13(20)17-11-5-7-12(8-6-11)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)

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InChIKey

InChI 1.03VUDOFEJVAFMLEC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide
OpenEye OEToolkits 2.0.61-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea

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PDB entries

Showing all 3 items

PDB-5uln:
Synthesis of novel seleno ureido containing compounds as SLC-0111 analogs. Investigations on carbonic anhydrases activity, glutathione peroxidase and X-ray crystallography

PDB-5wex:
Discovery of new selenoureido analogs of 4-(4-fluorophenylureido) benzenesulfonamides as carbonic anhydrase inhibitors

PDB-7nex:
Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulfamoylph enyl)thiourea

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