data_SP3
# 
_chem_comp.id                                    SP3 
_chem_comp.name                                  N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H12 F7 N3 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        535.458 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SP3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2G0H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
SP3 C30 C30 C 0 1 Y N N 15.937 13.204 14.837 -4.412 -0.851 -0.705 C30 SP3 1  
SP3 C31 C31 C 0 1 Y N N 15.256 12.737 15.956 -5.518 -1.632 -0.433 C31 SP3 2  
SP3 C32 C32 C 0 1 Y N N 14.932 11.387 16.023 -6.049 -1.660 0.845  C32 SP3 3  
SP3 F35 F35 F 0 1 N N N 14.290 10.907 17.104 -7.134 -2.421 1.109  F35 SP3 4  
SP3 C33 C33 C 0 1 Y N N 15.319 10.507 15.015 -5.468 -0.912 1.855  C33 SP3 5  
SP3 C34 C34 C 0 1 Y N N 16.007 10.983 13.906 -4.359 -0.133 1.588  C34 SP3 6  
SP3 C29 C29 C 0 1 Y N N 16.323 12.339 13.813 -3.827 -0.100 0.306  C29 SP3 7  
SP3 N8  N8  N 0 1 Y N N 16.999 12.808 12.758 -2.702 0.689  0.033  N8  SP3 8  
SP3 N7  N7  N 0 1 Y N N 16.958 13.959 12.314 -2.457 1.973  0.535  N7  SP3 9  
SP3 C6  C6  C 0 1 Y N N 17.790 14.087 11.276 -1.302 2.392  0.056  C6  SP3 10 
SP3 C3  C3  C 0 1 Y N N 18.052 15.246 10.530 -0.668 3.698  0.337  C3  SP3 11 
SP3 C2  C2  C 0 1 Y N N 18.837 15.341 9.452  -1.121 4.726  1.120  C2  SP3 12 
SP3 C1  C1  C 0 1 Y N N 18.908 16.560 8.918  -0.347 5.860  1.237  C1  SP3 13 
SP3 C5  C5  C 0 1 Y N N 18.242 17.528 9.555  0.832  5.928  0.566  C5  SP3 14 
SP3 S4  S4  S 0 1 Y N N 17.430 16.831 10.884 0.883  4.348  -0.263 S4  SP3 15 
SP3 C10 C10 C 0 1 Y N N 18.383 12.904 11.098 -0.776 1.378  -0.770 C10 SP3 16 
SP3 C9  C9  C 0 1 Y N N 17.880 12.115 12.042 -1.653 0.340  -0.763 C9  SP3 17 
SP3 N11 N11 N 0 1 N N N 18.162 10.837 12.277 -1.510 -0.860 -1.452 N11 SP3 18 
SP3 S12 S12 S 0 1 N N N 19.177 9.882  11.444 -0.121 -1.168 -2.300 S12 SP3 19 
SP3 O13 O13 O 0 1 N N N 20.430 10.653 11.169 0.116  -0.008 -3.086 O13 SP3 20 
SP3 O14 O14 O 0 1 N N N 19.491 8.694  12.314 -0.262 -2.489 -2.805 O14 SP3 21 
SP3 C15 C15 C 0 1 Y N N 18.393 9.346  9.938  1.201  -1.238 -1.137 C15 SP3 22 
SP3 C16 C16 C 0 1 Y N N 17.539 8.243  9.913  1.465  -2.414 -0.461 C16 SP3 23 
SP3 C20 C20 C 0 1 Y N N 18.584 10.076 8.763  1.977  -0.118 -0.905 C20 SP3 24 
SP3 C19 C19 C 0 1 Y N N 17.962 9.726  7.570  3.011  -0.171 0.011  C19 SP3 25 
SP3 C25 C25 C 0 1 N N N 18.255 10.519 6.275  3.853  1.052  0.268  C25 SP3 26 
SP3 F28 F28 F 0 1 N N N 17.476 10.146 5.255  4.831  0.752  1.223  F28 SP3 27 
SP3 F26 F26 F 0 1 N N N 18.303 11.841 6.499  4.472  1.451  -0.922 F26 SP3 28 
SP3 F27 F27 F 0 1 N N N 19.471 10.234 5.842  3.040  2.087  0.741  F27 SP3 29 
SP3 C18 C18 C 0 1 Y N N 17.130 8.609  7.569  3.275  -1.347 0.687  C18 SP3 30 
SP3 C17 C17 C 0 1 Y N N 16.909 7.870  8.727  2.502  -2.469 0.451  C17 SP3 31 
SP3 C21 C21 C 0 1 N N N 15.984 6.638  8.661  2.790  -3.751 1.189  C21 SP3 32 
SP3 F24 F24 F 0 1 N N N 16.635 5.503  8.951  3.705  -4.515 0.457  F24 SP3 33 
SP3 F22 F22 F 0 1 N N N 14.900 6.857  9.404  3.330  -3.455 2.445  F22 SP3 34 
SP3 F23 F23 F 0 1 N N N 15.493 6.475  7.439  1.603  -4.473 1.350  F23 SP3 35 
SP3 H30 H30 H 0 1 N N N 16.171 14.255 14.759 -4.000 -0.826 -1.703 H30 SP3 36 
SP3 H31 H31 H 0 1 N N N 14.985 13.409 16.756 -5.973 -2.216 -1.219 H31 SP3 37 
SP3 H33 H33 H 0 1 N N N 15.084 9.456  15.096 -5.882 -0.937 2.853  H33 SP3 38 
SP3 H34 H34 H 0 1 N N N 16.297 10.305 13.117 -3.906 0.450  2.376  H34 SP3 39 
SP3 H2  H2  H 0 1 N N N 19.372 14.496 9.045  -2.063 4.646  1.642  H2  SP3 40 
SP3 H1  H1  H 0 1 N N N 19.473 16.755 8.019  -0.675 6.686  1.851  H1  SP3 41 
SP3 H5  H5  H 0 1 N N N 18.221 18.571 9.277  1.553  6.732  0.541  H5  SP3 42 
SP3 H10 H10 H 0 1 N N N 19.115 12.644 10.348 0.159  1.417  -1.309 H10 SP3 43 
SP3 H11 H11 H 0 1 N N N 18.541 10.841 13.202 -2.224 -1.517 -1.437 H11 SP3 44 
SP3 H16 H16 H 0 1 N N N 17.365 7.676  10.816 0.861  -3.290 -0.645 H16 SP3 45 
SP3 H20 H20 H 0 1 N N N 19.234 10.938 8.782  1.771  0.801  -1.434 H20 SP3 46 
SP3 H18 H18 H 0 1 N N N 16.647 8.310  6.651  4.085  -1.390 1.401  H18 SP3 47 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
SP3 C30 C31 DOUB Y N 1  
SP3 C30 C29 SING Y N 2  
SP3 C30 H30 SING N N 3  
SP3 C31 C32 SING Y N 4  
SP3 C31 H31 SING N N 5  
SP3 C32 F35 SING N N 6  
SP3 C32 C33 DOUB Y N 7  
SP3 C33 C34 SING Y N 8  
SP3 C33 H33 SING N N 9  
SP3 C34 C29 DOUB Y N 10 
SP3 C34 H34 SING N N 11 
SP3 C29 N8  SING N N 12 
SP3 N8  N7  SING Y N 13 
SP3 N8  C9  SING Y N 14 
SP3 N7  C6  DOUB Y N 15 
SP3 C6  C3  SING N N 16 
SP3 C6  C10 SING Y N 17 
SP3 C3  C2  DOUB Y N 18 
SP3 C3  S4  SING Y N 19 
SP3 C2  C1  SING Y N 20 
SP3 C2  H2  SING N N 21 
SP3 C1  C5  DOUB Y N 22 
SP3 C1  H1  SING N N 23 
SP3 C5  S4  SING Y N 24 
SP3 C5  H5  SING N N 25 
SP3 C10 C9  DOUB Y N 26 
SP3 C10 H10 SING N N 27 
SP3 C9  N11 SING N N 28 
SP3 N11 S12 SING N N 29 
SP3 N11 H11 SING N N 30 
SP3 S12 O13 DOUB N N 31 
SP3 S12 O14 DOUB N N 32 
SP3 S12 C15 SING N N 33 
SP3 C15 C16 DOUB Y N 34 
SP3 C15 C20 SING Y N 35 
SP3 C16 C17 SING Y N 36 
SP3 C16 H16 SING N N 37 
SP3 C20 C19 DOUB Y N 38 
SP3 C20 H20 SING N N 39 
SP3 C19 C25 SING N N 40 
SP3 C19 C18 SING Y N 41 
SP3 C25 F28 SING N N 42 
SP3 C25 F26 SING N N 43 
SP3 C25 F27 SING N N 44 
SP3 C18 C17 DOUB Y N 45 
SP3 C18 H18 SING N N 46 
SP3 C17 C21 SING N N 47 
SP3 C21 F24 SING N N 48 
SP3 C21 F22 SING N N 49 
SP3 C21 F23 SING N N 50 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
SP3 SMILES           ACDLabs              10.04 FC(F)(F)c1cc(cc(c1)C(F)(F)F)S(=O)(=O)Nc3n(nc(c2sccc2)c3)c4ccc(F)cc4                                                                           
SP3 InChI            InChI                1.02b InChI=1/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 
SP3 InChIKey         InChI                1.02b BQSKQGGQDUBLNS-UHFFFAOYAA                                                                                                                     
SP3 SMILES_CANONICAL CACTVS               3.341 Fc1ccc(cc1)n2nc(cc2N[S](=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4sccc4                                                                           
SP3 SMILES           CACTVS               3.341 Fc1ccc(cc1)n2nc(cc2N[S](=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4sccc4                                                                           
SP3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(sc1)c2cc(n(n2)c3ccc(cc3)F)NS(=O)(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F                                                                         
SP3 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(sc1)c2cc(n(n2)c3ccc(cc3)F)NS(=O)(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F                                                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
SP3 "SYSTEMATIC NAME" ACDLabs              10.04 N-[1-(4-fluorophenyl)-3-thiophen-2-yl-1H-pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide 
SP3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[2-(4-fluorophenyl)-5-thiophen-2-yl-pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide    
# 
