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- ChemComp-WWV: 4-({[2-(1-methylethyl)phenyl]carbamoyl}amino)benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: WWV
NameName: 4-({[2-(1-methylethyl)phenyl]carbamoyl}amino)benzenesulfonamide

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Chemical information

Composition
Formula: C16H19N3O3S / Number of atoms: 42 / Formula weight: 333.405 / Formal charge: 0
Others

3n3j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WWV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N3J
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)Nc1ccccc1C(C)C)cc2
CACTVS 3.370CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)[S](N)(=O)=O
OpenEye OEToolkits 1.7.0CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)[S](N)(=O)=O
OpenEye OEToolkits 1.7.0CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C16H19N3O3S/c1-11(2)14-5-3-4-6-15(14)19-16(20)18-12-7-9-13(10-8-12)23(17,21)22/h3-11H,1-2H3,(H2,17,21,22)(H2,18,19,20)

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InChIKey

InChI 1.03NCAVVYYIUQIEED-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({[2-(propan-2-yl)phenyl]carbamoyl}amino)benzenesulfonamide
OpenEye OEToolkits 1.7.01-(2-propan-2-ylphenyl)-3-(4-sulfamoylphenyl)urea

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PDB entries

Showing all 1 items

PDB-3n3j:
Crystal structure of human carbonic anhydrase II in complex with a benzenesulfonamide inhibitor

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