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- ChemComp-SP3: N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3,5-BIS(TRIF... -

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Basic information

EntryDatabase: PDB chemical components / ID: SP3
NameName: N-[1-(4-fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

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Chemical information

Composition
Formula: C21H12F7N3O2S2 / Number of atoms: 47 / Formula weight: 535.458 / Formal charge: 0
Others

2g0h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SP3 / Model coordinates PDB-ID: 2G0H
History
Create componentFeb 15, 2006
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 10.04FC(F)(F)c1cc(cc(c1)C(F)(F)F)S(=O)(=O)Nc3n(nc(c2sccc2)c3)c4ccc(F)cc4
CACTVS 3.341Fc1ccc(cc1)n2nc(cc2N[S](=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4sccc4
OpenEye OEToolkits 1.5.0c1cc(sc1)c2cc(n(n2)c3ccc(cc3)F)NS(=O)(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341Fc1ccc(cc1)n2nc(cc2N[S](=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4sccc4
OpenEye OEToolkits 1.5.0c1cc(sc1)c2cc(n(n2)c3ccc(cc3)F)NS(=O)(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C21H12F7N3O2S2/c22-14-3-5-15(6-4-14)31-19(11-17(29-31)18-2-1-7-34-18)30-35(32,33)16-9-12(20(23,24)25)8-13(10-16)21(26,27)28/h1-11,30H

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InChIKey

InChI 1.03BQSKQGGQDUBLNS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[1-(4-fluorophenyl)-3-thiophen-2-yl-1H-pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
OpenEye OEToolkits 1.5.0N-[2-(4-fluorophenyl)-5-thiophen-2-yl-pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-2g0h:
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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