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- ChemComp-SP0: 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZ... -

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Basic information

EntryDatabase: PDB chemical components / ID: SP0
NameName: 3-fluoro-N-[1-(4-fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-yl]benzenesulfonamide

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Chemical information

Composition
Formula: C19H13F2N3O2S2 / Number of atoms: 41 / Formula weight: 417.452 / Formal charge: 0
Others

2g0g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SP0 / Model coordinates PDB-ID: 2G0G
History
Create componentFeb 15, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / 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 10.04Fc1cccc(c1)S(=O)(=O)Nc3n(nc(c2sccc2)c3)c4ccc(F)cc4
CACTVS 3.341Fc1ccc(cc1)n2nc(cc2N[S](=O)(=O)c3cccc(F)c3)c4sccc4
OpenEye OEToolkits 1.5.0c1cc(cc(c1)S(=O)(=O)Nc2cc(nn2c3ccc(cc3)F)c4cccs4)F

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SMILES CANONICAL

CACTVS 3.341Fc1ccc(cc1)n2nc(cc2N[S](=O)(=O)c3cccc(F)c3)c4sccc4
OpenEye OEToolkits 1.5.0c1cc(cc(c1)S(=O)(=O)Nc2cc(nn2c3ccc(cc3)F)c4cccs4)F

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InChI

InChI 1.03InChI=1S/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H

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InChIKey

InChI 1.03GULUFDCOGAXLEP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-fluoro-N-[1-(4-fluorophenyl)-3-thiophen-2-yl-1H-pyrazol-5-yl]benzenesulfonamide
OpenEye OEToolkits 1.5.03-fluoro-N-[2-(4-fluorophenyl)-5-thiophen-2-yl-pyrazol-3-yl]benzenesulfonamide

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PDB entries

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PDB-2g0g:
Structure-based drug design of a novel family of PPAR partial agonists: virtual screening, x-ray crystallography and in vitro/in vivo biological activities

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