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- ChemComp-SKE: 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: SKE
NameName: 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide

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Chemical information

Composition
Formula: C15H12F2N6O3S / Number of atoms: 39 / Formula weight: 394.356 / Formal charge: 0
Others

3ama

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SKE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AMA
History
Create componentAug 19, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / 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=C(c1c(F)cccc1F)n2nc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
CACTVS 3.370Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F

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SMILES CANONICAL

CACTVS 3.370Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F

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InChI

InChI 1.03InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)

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InChIKey

InChI 1.03KDKUVYLMPJIGKA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino}benzenesulfonamide
OpenEye OEToolkits 1.7.04-[[5-azanyl-1-(2,6-difluorophenyl)carbonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide

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