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- ChemComp-P9B: 4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: P9B
NameName: 4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonamide

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Chemical information

Composition
Formula: C13H8F5N3O3S / Number of atoms: 33 / Formula weight: 381.278 / Formal charge: 0
Others

3n0n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P9B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N0N
History
Create componentMay 26, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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)(N)c2ccc(NC(=O)Nc1c(F)c(F)c(F)c(F)c1F)cc2
CACTVS 3.370N[S](=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1NC(=O)Nc2c(c(c(c(c2F)F)F)F)F)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370N[S](=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1NC(=O)Nc2c(c(c(c(c2F)F)F)F)F)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)

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InChIKey

InChI 1.03IOSBUNBTXXXMFG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonamide
OpenEye OEToolkits 1.7.01-(2,3,4,5,6-pentafluorophenyl)-3-(4-sulfamoylphenyl)urea

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PDB entries

Showing all 1 items

PDB-3n0n:
Crystal structure of human carbonic anhydrase II in complex with a benzenesulfonamide inhibitor

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