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 2011-06-04 _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 Y 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 Y 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 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" S58 InChI InChI 1.03 "InChI=1S/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)" S58 InChIKey InChI 1.03 OYZKFVIVPRQRQQ-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S58 "Create component" 1999-07-08 PDBJ S58 "Modify aromatic_flag" 2011-06-04 RCSB S58 "Modify descriptor" 2011-06-04 RCSB #