data_S58
# 
_chem_comp.id                                    S58 
_chem_comp.name                                  1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H11 Br F3 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        446.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S58 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
S58 C1   C1   C  0 1 Y N N 16.594 53.277 70.172 1.383  0.005  -2.987 C1   S58 1  
S58 C2   C2   C  0 1 Y N N 15.383 52.848 69.791 0.862  0.013  -1.724 C2   S58 2  
S58 C3   C3   C  0 1 Y N N 16.395 54.637 70.770 0.319  -0.006 -3.890 C3   S58 3  
S58 C4   C4   C  0 1 N N N 17.445 55.592 71.248 0.440  -0.014 -5.392 C4   S58 4  
S58 C5   C5   C  0 1 Y N N 13.096 53.659 70.291 -1.422 -0.002 -0.794 C5   S58 5  
S58 C6   C6   C  0 1 Y N N 12.494 54.367 71.341 -2.578 0.762  -0.883 C6   S58 6  
S58 C7   C7   C  0 1 Y N N 11.123 54.303 71.514 -3.488 0.759  0.155  C7   S58 7  
S58 C8   C8   C  0 1 Y N N 10.364 53.532 70.636 -3.249 -0.004 1.283  C8   S58 8  
S58 C9   C9   C  0 1 Y N N 10.974 52.821 69.590 -2.096 -0.762 1.377  C9   S58 9  
S58 C10  C10  C  0 1 Y N N 12.346 52.883 69.421 -1.185 -0.767 0.339  C10  S58 10 
S58 C11  C11  C  0 1 Y N N 15.131 51.556 69.102 1.628  0.028  -0.459 C11  S58 11 
S58 C12  C12  C  0 1 Y N N 15.418 51.422 67.721 2.785  -0.741 -0.332 C12  S58 12 
S58 C13  C13  C  0 1 Y N N 15.295 50.157 67.079 3.496  -0.724 0.849  C13  S58 13 
S58 C14  C14  C  0 1 Y N N 14.885 49.023 67.817 3.063  0.054  1.909  C14  S58 14 
S58 C15  C15  C  0 1 Y N N 14.575 49.163 69.192 1.916  0.820  1.789  C15  S58 15 
S58 C16  C16  C  0 1 Y N N 14.699 50.435 69.833 1.200  0.815  0.610  C16  S58 16 
S58 N1   N1   N  0 1 Y N N 14.454 53.813 70.118 -0.498 -0.001 -1.847 N1   S58 17 
S58 N2   N2   N  0 1 Y N N 15.139 54.907 70.737 -0.802 -0.010 -3.214 N2   S58 18 
S58 N3   N3   N  0 1 N N N 8.183  53.645 72.549 -5.494 -1.224 2.313  N3   S58 19 
S58 O1   O1   O  0 1 N N N 8.042  52.198 70.343 -5.148 1.203  2.475  O1   S58 20 
S58 O2   O2   O  0 1 N N N 7.998  54.558 70.086 -3.685 -0.404 3.760  O2   S58 21 
S58 BR1  BR1  BR 0 0 N N N 14.866 47.330 67.034 4.043  0.072  3.526  BR1  S58 22 
S58 F1   F1   F  0 1 N N N 17.854 56.347 70.175 -0.836 -0.026 -5.963 F1   S58 23 
S58 F2   F2   F  0 1 N N N 18.453 54.901 71.798 1.127  1.130  -5.810 F2   S58 24 
S58 F3   F3   F  0 1 N N N 16.926 56.381 72.191 1.143  -1.154 -5.797 F3   S58 25 
S58 S1   S1   S  0 1 N N N 8.553  53.471 70.838 -4.413 -0.005 2.606  S1   S58 26 
S58 H1   H1   H  0 1 N N N 17.507 52.674 70.031 2.433  0.011  -3.242 H1   S58 27 
S58 H6   H6   H  0 1 N N N 13.100 54.975 72.032 -2.765 1.358  -1.764 H6   S58 28 
S58 H7   H7   H  0 1 N N N 10.643 54.857 72.338 -4.387 1.354  0.086  H7   S58 29 
S58 H9   H9   H  0 1 N N N 10.371 52.210 68.896 -1.912 -1.356 2.259  H9   S58 30 
S58 H10  H10  H  0 1 N N N 12.834 52.322 68.605 -0.287 -1.363 0.411  H10  S58 31 
S58 H12  H12  H  0 1 N N N 15.738 52.305 67.143 3.124  -1.349 -1.158 H12  S58 32 
S58 H13  H13  H  0 1 N N N 15.518 50.054 66.003 4.391  -1.319 0.948  H13  S58 33 
S58 H15  H15  H  0 1 N N N 14.237 48.282 69.763 1.583  1.426  2.619  H15  S58 34 
S58 H16  H16  H  0 1 N N N 14.458 50.552 70.903 0.305  1.413  0.517  H16  S58 35 
S58 HN31 1HN3 H  0 0 N N N 8.586  53.034 73.196 -6.221 -1.388 2.934  HN31 S58 36 
S58 HN32 2HN3 H  0 0 N N N 7.574  54.352 72.850 -5.404 -1.772 1.517  HN32 S58 37 
# 
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 
S58 C1  C2   DOUB Y N 1  
S58 C1  C3   SING Y N 2  
S58 C1  H1   SING N N 3  
S58 C2  C11  SING N N 4  
S58 C2  N1   SING Y N 5  
S58 C3  C4   SING N N 6  
S58 C3  N2   DOUB Y N 7  
S58 C4  F1   SING N N 8  
S58 C4  F2   SING N N 9  
S58 C4  F3   SING N N 10 
S58 C5  C6   DOUB Y N 11 
S58 C5  C10  SING Y N 12 
S58 C5  N1   SING N N 13 
S58 C6  C7   SING Y N 14 
S58 C6  H6   SING N N 15 
S58 C7  C8   DOUB Y N 16 
S58 C7  H7   SING N N 17 
S58 C8  C9   SING Y N 18 
S58 C8  S1   SING N N 19 
S58 C9  C10  DOUB Y N 20 
S58 C9  H9   SING N N 21 
S58 C10 H10  SING N N 22 
S58 C11 C12  DOUB Y N 23 
S58 C11 C16  SING Y N 24 
S58 C12 C13  SING Y N 25 
S58 C12 H12  SING N N 26 
S58 C13 C14  DOUB Y N 27 
S58 C13 H13  SING N N 28 
S58 C14 C15  SING Y N 29 
S58 C14 BR1  SING N N 30 
S58 C15 C16  DOUB Y N 31 
S58 C15 H15  SING N N 32 
S58 C16 H16  SING N N 33 
S58 N1  N2   SING Y N 34 
S58 N3  S1   SING N N 35 
S58 N3  HN31 SING N N 36 
S58 N3  HN32 SING N N 37 
S58 O1  S1   DOUB N N 38 
S58 O2  S1   DOUB N N 39 
# 
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 
S58 SMILES           ACDLabs              10.04 O=S(=O)(c3ccc(n1nc(cc1c2ccc(Br)cc2)C(F)(F)F)cc3)N                                                                                  
S58 InChI            InChI                1.02b InChI=1/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)/f/h21H2 
S58 InChIKey         InChI                1.02b OYZKFVIVPRQRQQ-QVUQFMIFCT                                                                                                          
S58 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(Br)cc3)C(F)(F)F                                                                                
S58 SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(Br)cc3)C(F)(F)F                                                                                
S58 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F)Br                                                                                  
S58 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F)Br                                                                                  
# 
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 
S58 "SYSTEMATIC NAME" ACDLabs              10.04 4-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide 
S58 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide     
# 
