data_A1IQE
# 
_chem_comp.id                                    A1IQE 
_chem_comp.name                                  "4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonylindazol-3-yl]-3-phenylmethoxy-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H18 Cl F3 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-30 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        550.912 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9GX3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IQE C4  C1  C  0 1 Y N N N N N 13.658 21.776 9.627  3.061  -2.367 -0.108 C4  A1IQE 1  
A1IQE C14 C2  C  0 1 N N N N N N 15.589 17.761 14.727 -4.923 1.219  -0.241 C14 A1IQE 2  
A1IQE C5  C3  C  0 1 Y N N N N N 15.029 22.013 9.672  2.425  -1.132 0.034  C5  A1IQE 3  
A1IQE C6  C4  C  0 1 Y N N N N N 15.942 20.902 9.989  1.004  -1.074 0.441  C6  A1IQE 4  
A1IQE C11 C5  C  0 1 Y N N N N N 12.286 16.983 13.103 -5.064 -1.899 -2.367 C11 A1IQE 5  
A1IQE C7  C6  C  0 1 N N N N N N 16.268 17.959 11.872 -2.316 0.049  0.219  C7  A1IQE 6  
A1IQE C8  C7  C  0 1 Y N N N N N 14.874 17.619 12.293 -3.271 -0.628 -0.680 C8  A1IQE 7  
A1IQE C9  C8  C  0 1 Y N N N N N 13.866 17.390 11.360 -2.916 -1.825 -1.309 C9  A1IQE 8  
A1IQE C10 C9  C  0 1 Y N N N N N 12.578 17.076 11.761 -3.817 -2.455 -2.145 C10 A1IQE 9  
A1IQE C12 C10 C  0 1 Y N N N N N 13.272 17.202 14.049 -5.418 -0.709 -1.756 C12 A1IQE 10 
A1IQE C13 C11 C  0 1 Y N N N N N 14.564 17.534 13.665 -4.530 -0.071 -0.915 C13 A1IQE 11 
A1IQE N1  N1  N  0 1 Y N N N N N 15.500 19.989 10.856 0.069  -0.342 -0.115 N1  A1IQE 12 
A1IQE N2  N2  N  0 1 Y N N N N N 16.467 19.042 11.007 -1.151 -0.548 0.537  N2  A1IQE 13 
A1IQE C3  C12 C  0 1 Y N N N N N 12.772 22.802 9.356  4.384  -2.423 -0.481 C3  A1IQE 14 
A1IQE C1  C13 C  0 1 N N N N N N 12.277 25.211 8.882  6.516  -1.306 -1.116 C1  A1IQE 15 
A1IQE C15 C14 C  0 1 Y N N N N N 17.548 19.332 10.194 -0.972 -1.458 1.556  C15 A1IQE 16 
A1IQE C16 C15 C  0 1 Y N N N N N 18.762 18.682 9.983  -1.822 -2.018 2.504  C16 A1IQE 17 
A1IQE C17 C16 C  0 1 Y N N N N N 19.634 19.267 9.082  -1.328 -2.925 3.414  C17 A1IQE 18 
A1IQE C18 C17 C  0 1 Y N N N N N 19.323 20.451 8.409  0.013  -3.287 3.395  C18 A1IQE 19 
A1IQE C19 C18 C  0 1 Y N N N N N 18.119 21.097 8.612  0.864  -2.748 2.472  C19 A1IQE 20 
A1IQE C2  C19 C  0 1 Y N N N N N 13.239 24.094 9.162  5.096  -1.243 -0.717 C2  A1IQE 21 
A1IQE C20 C20 C  0 1 Y N N N N N 17.207 20.538 9.511  0.383  -1.831 1.537  C20 A1IQE 22 
A1IQE C21 C21 C  0 1 Y N N N N N 15.496 23.322 9.469  3.134  0.051  -0.207 C21 A1IQE 23 
A1IQE C22 C22 C  0 1 N N N N N N 17.357 24.857 9.543  3.331  2.420  -0.206 C22 A1IQE 24 
A1IQE C23 C23 C  0 1 Y N N N N N 17.702 25.383 8.178  2.507  3.646  0.093  C23 A1IQE 25 
A1IQE C24 C24 C  0 1 Y N N N N N 18.230 26.655 8.038  2.515  4.191  1.363  C24 A1IQE 26 
A1IQE C25 C25 C  0 1 Y N N N N N 18.556 27.155 6.787  1.759  5.315  1.638  C25 A1IQE 27 
A1IQE C26 C26 C  0 1 Y N N N N N 18.361 26.381 5.667  0.995  5.894  0.642  C26 A1IQE 28 
A1IQE C27 C27 C  0 1 Y N N N N N 17.844 25.114 5.793  0.987  5.349  -0.628 C27 A1IQE 29 
A1IQE C28 C28 C  0 1 Y N N N N N 17.515 24.613 7.044  1.748  4.229  -0.904 C28 A1IQE 30 
A1IQE C29 C29 C  0 1 Y N N N N N 14.602 24.350 9.211  4.465  -0.005 -0.576 C29 A1IQE 31 
A1IQE F1  F1  F  0 1 N N N N N N 16.444 16.751 14.834 -6.219 1.573  -0.630 F1  A1IQE 32 
A1IQE F2  F2  F  0 1 N N N N N N 15.048 17.904 15.932 -4.882 1.051  1.147  F2  A1IQE 33 
A1IQE F3  F3  F  0 1 N N N N N N 16.324 18.849 14.518 -4.031 2.230  -0.615 F3  A1IQE 34 
A1IQE O1  O1  O  0 1 N N N N N N 11.092 24.910 8.633  7.135  -0.281 -1.321 O1  A1IQE 35 
A1IQE O2  O2  O  0 1 N N N N N N 12.701 26.378 8.978  7.125  -2.500 -1.252 O2  A1IQE 36 
A1IQE O3  O3  O  0 1 N N N N N N 17.230 17.333 12.258 -2.581 1.145  0.672  O3  A1IQE 37 
A1IQE O4  O4  O  0 1 N N N N N N 16.843 23.519 9.539  2.517  1.254  -0.068 O4  A1IQE 38 
A1IQE CL1 CL1 CL 0 0 N N N N N N 14.188 17.467 9.652  -1.352 -2.524 -1.030 CL1 A1IQE 39 
A1IQE H1  H1  H  0 1 N N N N N N 13.282 20.779 9.806  2.514  -3.280 0.078  H1  A1IQE 40 
A1IQE H2  H2  H  0 1 N N N N N N 11.283 16.738 13.419 -5.763 -2.394 -3.025 H2  A1IQE 41 
A1IQE H3  H3  H  0 1 N N N N N N 11.807 16.905 11.025 -3.548 -3.384 -2.625 H3  A1IQE 42 
A1IQE H4  H4  H  0 1 N N N N N N 13.033 17.114 15.099 -6.391 -0.278 -1.939 H4  A1IQE 43 
A1IQE H5  H5  H  0 1 N N N N N N 11.713 22.597 9.295  4.873  -3.379 -0.591 H5  A1IQE 44 
A1IQE H6  H6  H  0 1 N N N N N N 19.010 17.766 10.498 -2.866 -1.742 2.526  H6  A1IQE 45 
A1IQE H7  H7  H  0 1 N N N N N N 20.586 18.793 8.893  -1.988 -3.359 4.150  H7  A1IQE 46 
A1IQE H8  H8  H  0 1 N N N N N N 20.038 20.870 7.716  0.386  -3.996 4.119  H8  A1IQE 47 
A1IQE H9  H9  H  0 1 N N N N N N 17.888 22.013 8.088  1.906  -3.034 2.464  H9  A1IQE 48 
A1IQE H10 H10 H  0 1 N N N N N N 18.267 24.876 10.161 3.713  2.479  -1.225 H10 A1IQE 49 
A1IQE H11 H11 H  0 1 N N N N N N 16.598 25.518 9.987  4.167  2.365  0.492  H11 A1IQE 50 
A1IQE H12 H12 H  0 1 N N N N N N 18.390 27.265 8.914  3.112  3.739  2.142  H12 A1IQE 51 
A1IQE H13 H13 H  0 1 N N N N N N 18.963 28.151 6.692  1.765  5.741  2.630  H13 A1IQE 52 
A1IQE H14 H14 H  0 1 N N N N N N 18.614 26.768 4.691  0.400  6.770  0.857  H14 A1IQE 53 
A1IQE H15 H15 H  0 1 N N N N N N 17.693 24.505 4.914  0.391  5.802  -1.407 H15 A1IQE 54 
A1IQE H16 H16 H  0 1 N N N N N N 17.110 23.616 7.133  1.742  3.803  -1.897 H16 A1IQE 55 
A1IQE H17 H17 H  0 1 N N N N N N 14.968 25.353 9.048  5.015  0.906  -0.758 H17 A1IQE 56 
A1IQE H18 H18 H  0 1 N N N N N N 11.987 26.988 8.833  8.056  -2.491 -1.515 H18 A1IQE 57 
# 
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 
A1IQE C26 C27 DOUB Y N 1  
A1IQE C26 C25 SING Y N 2  
A1IQE C27 C28 SING Y N 3  
A1IQE C25 C24 DOUB Y N 4  
A1IQE C28 C23 DOUB Y N 5  
A1IQE C24 C23 SING Y N 6  
A1IQE C23 C22 SING N N 7  
A1IQE C18 C19 DOUB Y N 8  
A1IQE C18 C17 SING Y N 9  
A1IQE C19 C20 SING Y N 10 
A1IQE O1  C1  DOUB N N 11 
A1IQE C1  O2  SING N N 12 
A1IQE C1  C2  SING N N 13 
A1IQE C17 C16 DOUB Y N 14 
A1IQE C2  C29 DOUB Y N 15 
A1IQE C2  C3  SING Y N 16 
A1IQE C29 C21 SING Y N 17 
A1IQE C3  C4  DOUB Y N 18 
A1IQE C21 O4  SING N N 19 
A1IQE C21 C5  DOUB Y N 20 
A1IQE C20 C6  SING Y N 21 
A1IQE C20 C15 DOUB Y N 22 
A1IQE O4  C22 SING N N 23 
A1IQE C4  C5  SING Y N 24 
A1IQE CL1 C9  SING N N 25 
A1IQE C5  C6  SING N N 26 
A1IQE C16 C15 SING Y N 27 
A1IQE C6  N1  DOUB Y N 28 
A1IQE C15 N2  SING Y N 29 
A1IQE N1  N2  SING Y N 30 
A1IQE N2  C7  SING N N 31 
A1IQE C9  C10 DOUB Y N 32 
A1IQE C9  C8  SING Y N 33 
A1IQE C10 C11 SING Y N 34 
A1IQE C7  O3  DOUB N N 35 
A1IQE C7  C8  SING N N 36 
A1IQE C8  C13 DOUB Y N 37 
A1IQE C11 C12 DOUB Y N 38 
A1IQE C13 C12 SING Y N 39 
A1IQE C13 C14 SING N N 40 
A1IQE F3  C14 SING N N 41 
A1IQE C14 F1  SING N N 42 
A1IQE C14 F2  SING N N 43 
A1IQE C4  H1  SING N N 44 
A1IQE C11 H2  SING N N 45 
A1IQE C10 H3  SING N N 46 
A1IQE C12 H4  SING N N 47 
A1IQE C3  H5  SING N N 48 
A1IQE C16 H6  SING N N 49 
A1IQE C17 H7  SING N N 50 
A1IQE C18 H8  SING N N 51 
A1IQE C19 H9  SING N N 52 
A1IQE C22 H10 SING N N 53 
A1IQE C22 H11 SING N N 54 
A1IQE C24 H12 SING N N 55 
A1IQE C25 H13 SING N N 56 
A1IQE C26 H14 SING N N 57 
A1IQE C27 H15 SING N N 58 
A1IQE C28 H16 SING N N 59 
A1IQE C29 H17 SING N N 60 
A1IQE O2  H18 SING N N 61 
# 
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 
A1IQE InChI            InChI                1.06  "InChI=1S/C29H18ClF3N2O4/c30-22-11-6-10-21(29(31,32)33)25(22)27(36)35-23-12-5-4-9-19(23)26(34-35)20-14-13-18(28(37)38)15-24(20)39-16-17-7-2-1-3-8-17/h1-15H,16H2,(H,37,38)" 
A1IQE InChIKey         InChI                1.06  AZFHTAJIVCVEEN-UHFFFAOYSA-N                                                                                                                                                 
A1IQE SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccccc35"                                                                                                      
A1IQE SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccccc35"                                                                                                      
A1IQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4ccccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)C(=O)O"                                                                                                      
A1IQE SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4ccccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)C(=O)O"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IQE 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonylindazol-3-yl]-3-phenylmethoxy-benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IQE "Create component" 2024-09-30 PDBE 
A1IQE "Initial release"  2025-10-08 RCSB 
# 
