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- ChemComp-WWZ: 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: WWZ
NameName: 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide

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Chemical information

Composition
Formula: C13H12FN3O3S / Number of atoms: 33 / Formula weight: 309.316 / Formal charge: 0
Others

3n4b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WWZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N4B
History
Create componentMay 26, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01O=S(=O)(N)c2ccc(NC(=O)Nc1ccc(F)cc1)cc2
CACTVS 3.370N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N)F

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SMILES CANONICAL

CACTVS 3.370N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N)F

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InChI

InChI 1.03InChI=1S/C13H12FN3O3S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)

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InChIKey

InChI 1.03YJQZNWPYLCNRLP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide
OpenEye OEToolkits 1.7.01-(4-fluorophenyl)-3-(4-sulfamoylphenyl)urea

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PDB entries

Showing all 3 items

PDB-3n4b:
Crystal structure of human carbonic anhydrase II in complex with a benzenesulfonamide inhibitor

PDB-5jn3:
Carbonic Anhydrase IX-mimic IN Complex WITH U-F

PDB-7nwy:
Crystal structure of alpha carbonic anhydrase from schistosoma mansoni with 4-(3-(4-fluorophenyl)ureido)benzenesulfonamide

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