data_A1IQJ
# 
_chem_comp.id                                    A1IQJ 
_chem_comp.name                                  "4-[5-chloranyl-1-[[2-chloranyl-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3-phenylmethoxy-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H19 Cl2 F3 N2 O3" 
_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                        571.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQJ 
_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        9GX5 
_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 
A1IQJ C29 C1  C  0 1 Y N N N N N -32.198 17.903 11.954 4.108  0.623  -0.774 C29 A1IQJ 1  
A1IQJ C28 C2  C  0 1 Y N N N N N -30.564 21.326 9.509  2.803  -3.994 0.726  C28 A1IQJ 2  
A1IQJ C23 C3  C  0 1 Y N N N N N -29.942 20.086 9.443  3.280  -2.877 1.385  C23 A1IQJ 3  
A1IQJ C24 C4  C  0 1 Y N N N N N -28.680 19.992 8.873  3.351  -2.866 2.765  C24 A1IQJ 4  
A1IQJ C25 C5  C  0 1 Y N N N N N -28.055 21.126 8.371  2.944  -3.973 3.487  C25 A1IQJ 5  
A1IQJ C26 C6  C  0 1 Y N N N N N -28.683 22.357 8.443  2.467  -5.090 2.828  C26 A1IQJ 6  
A1IQJ C27 C7  C  0 1 Y N N N N N -29.937 22.460 9.010  2.390  -5.099 1.447  C27 A1IQJ 7  
A1IQJ C22 C8  C  0 1 N N N N N N -30.622 18.874 10.008 3.723  -1.670 0.598  C22 A1IQJ 8  
A1IQJ C17 C9  C  0 1 Y N N N N N -25.205 17.003 12.156 -2.534 3.199  1.976  C17 A1IQJ 9  
A1IQJ C18 C10 C  0 1 Y N N N N N -26.328 16.741 11.367 -1.377 3.902  1.659  C18 A1IQJ 10 
A1IQJ C19 C11 C  0 1 Y N N N N N -27.611 16.974 11.798 -0.340 3.283  1.021  C19 A1IQJ 11 
A1IQJ C20 C12 C  0 1 Y N N N N N -27.785 17.494 13.084 -0.445 1.931  0.683  C20 A1IQJ 12 
A1IQJ C21 C13 C  0 1 Y N N N N N -30.863 18.076 12.260 2.844  0.354  -0.286 C21 A1IQJ 13 
A1IQJ C16 C14 C  0 1 Y N N N N N -25.358 17.532 13.422 -2.658 1.877  1.655  C16 A1IQJ 14 
A1IQJ O3  O1  O  0 1 N N N N N N -30.078 18.683 11.327 2.613  -0.790 0.409  O3  A1IQJ 15 
A1IQJ C11 C15 C  0 1 Y N N N N N -28.552 18.086 19.930 -3.599 -2.463 -3.202 C11 A1IQJ 16 
A1IQJ C12 C16 C  0 1 Y N N N N N -28.034 19.353 19.614 -4.370 -1.541 -2.519 C12 A1IQJ 17 
A1IQJ C15 C17 C  0 1 Y N N N N N -26.663 17.765 13.884 -1.616 1.221  1.004  C15 A1IQJ 18 
A1IQJ C13 C18 C  0 1 Y N N N N N -27.343 19.563 18.428 -3.986 -1.116 -1.261 C13 A1IQJ 19 
A1IQJ C14 C19 C  0 1 N N N N N N -26.815 20.939 18.169 -4.827 -0.111 -0.516 C14 A1IQJ 20 
A1IQJ C10 C20 C  0 1 Y N N N N N -28.369 17.028 19.065 -2.448 -2.965 -2.625 C10 A1IQJ 21 
A1IQJ O2  O2  O  0 1 N N N N N N -35.239 16.398 13.229 5.918  3.227  -2.699 O2  A1IQJ 22 
A1IQJ N2  N1  N  0 1 Y N N N N N -27.152 18.251 15.070 -1.437 -0.065 0.559  N2  A1IQJ 23 
A1IQJ C8  C21 C  0 1 Y N N N N N -27.153 18.484 17.542 -2.832 -1.613 -0.685 C8  A1IQJ 24 
A1IQJ C9  C22 C  0 1 Y N N N N N -27.671 17.231 17.886 -2.064 -2.540 -1.366 C9  A1IQJ 25 
A1IQJ O1  O3  O  0 1 N N N N N N -34.874 17.635 11.396 6.598  1.305  -1.820 O1  A1IQJ 26 
A1IQJ N1  N2  N  0 1 Y N N N N N -28.524 18.283 15.054 -0.176 -0.177 -0.035 N1  A1IQJ 27 
A1IQJ C7  C23 C  0 1 N N N N N N -26.400 18.685 16.244 -2.414 -1.149 0.687  C7  A1IQJ 28 
A1IQJ C6  C24 C  0 1 Y N N N N N -28.934 17.848 13.858 0.446  0.976  0.015  C6  A1IQJ 29 
A1IQJ C5  C25 C  0 1 Y N N N N N -30.365 17.711 13.526 1.801  1.263  -0.508 C5  A1IQJ 30 
A1IQJ C4  C26 C  0 1 Y N N N N N -31.237 17.079 14.423 2.040  2.438  -1.222 C4  A1IQJ 31 
A1IQJ C1  C27 C  0 1 N N N N N N -34.501 17.105 12.481 5.692  2.091  -2.011 C1  A1IQJ 32 
A1IQJ F1  F1  F  0 1 N N N N N N -27.161 21.808 19.111 -5.997 0.145  -1.239 F1  A1IQJ 33 
A1IQJ C2  C28 C  0 1 Y N N N N N -33.059 17.304 12.868 4.342  1.802  -1.488 C2  A1IQJ 34 
A1IQJ C3  C29 C  0 1 Y N N N N N -32.570 16.891 14.102 3.299  2.705  -1.708 C3  A1IQJ 35 
A1IQJ F2  F2  F  0 1 N N N N N N -25.489 20.994 18.145 -5.159 -0.622 0.743  F2  A1IQJ 36 
A1IQJ F3  F3  F  0 1 N N N N N N -27.239 21.460 17.027 -4.105 1.077  -0.362 F3  A1IQJ 37 
A1IQJ CL1 CL1 CL 0 0 N N N N N N -27.451 15.863 16.824 -0.614 -3.165 -0.643 CL1 A1IQJ 38 
A1IQJ CL2 CL2 CL 0 0 N N N N N N -26.109 16.091 9.759  -1.249 5.582  2.079  CL2 A1IQJ 39 
A1IQJ H1  H1  H  0 1 N N N N N N -32.577 18.235 10.999 4.914  -0.073 -0.600 H1  A1IQJ 40 
A1IQJ H2  H2  H  0 1 N N N N N N -31.545 21.409 9.953  2.748  -4.003 -0.353 H2  A1IQJ 41 
A1IQJ H3  H3  H  0 1 N N N N N N -28.183 19.035 8.820  3.724  -1.993 3.280  H3  A1IQJ 42 
A1IQJ H4  H4  H  0 1 N N N N N N -27.076 21.047 7.923  3.004  -3.966 4.565  H4  A1IQJ 43 
A1IQJ H5  H5  H  0 1 N N N N N N -28.192 23.237 8.055  2.149  -5.955 3.391  H5  A1IQJ 44 
A1IQJ H6  H6  H  0 1 N N N N N N -30.429 23.420 9.065  2.017  -5.972 0.933  H6  A1IQJ 45 
A1IQJ H7  H7  H  0 1 N N N N N N -31.708 19.038 10.064 4.510  -1.150 1.144  H7  A1IQJ 46 
A1IQJ H8  H8  H  0 1 N N N N N N -30.416 17.995 9.380  4.103  -1.989 -0.372 H8  A1IQJ 47 
A1IQJ H9  H9  H  0 1 N N N N N N -24.217 16.792 11.775 -3.342 3.703  2.485  H9  A1IQJ 48 
A1IQJ H10 H10 H  0 1 N N N N N N -28.459 16.762 11.163 0.556  3.835  0.778  H10 A1IQJ 49 
A1IQJ H11 H11 H  0 1 N N N N N N -24.500 17.759 14.038 -3.559 1.340  1.910  H11 A1IQJ 50 
A1IQJ H12 H12 H  0 1 N N N N N N -29.095 17.940 20.852 -3.899 -2.795 -4.185 H12 A1IQJ 51 
A1IQJ H13 H13 H  0 1 N N N N N N -28.175 20.174 20.302 -5.272 -1.153 -2.968 H13 A1IQJ 52 
A1IQJ H14 H14 H  0 1 N N N N N N -28.765 16.052 19.304 -1.848 -3.689 -3.158 H14 A1IQJ 53 
A1IQJ H15 H15 H  0 1 N N N N N N -36.106 16.332 12.847 6.818  3.373  -3.022 H15 A1IQJ 54 
A1IQJ H16 H16 H  0 1 N N N N N N -25.463 18.111 16.291 -1.965 -1.981 1.230  H16 A1IQJ 55 
A1IQJ H17 H17 H  0 1 N N N N N N -26.169 19.755 16.136 -3.287 -0.789 1.230  H17 A1IQJ 56 
A1IQJ H18 H18 H  0 1 N N N N N N -30.864 16.735 15.376 1.235  3.138  -1.392 H18 A1IQJ 57 
A1IQJ H19 H19 H  0 1 N N N N N N -33.233 16.421 14.813 3.481  3.615  -2.261 H19 A1IQJ 58 
# 
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 
A1IQJ C25 C26 DOUB Y N 1  
A1IQJ C25 C24 SING Y N 2  
A1IQJ C26 C27 SING Y N 3  
A1IQJ C24 C23 DOUB Y N 4  
A1IQJ C27 C28 DOUB Y N 5  
A1IQJ C23 C28 SING Y N 6  
A1IQJ C23 C22 SING N N 7  
A1IQJ CL2 C18 SING N N 8  
A1IQJ C22 O3  SING N N 9  
A1IQJ O3  C21 SING N N 10 
A1IQJ C18 C19 DOUB Y N 11 
A1IQJ C18 C17 SING Y N 12 
A1IQJ O1  C1  DOUB N N 13 
A1IQJ C19 C20 SING Y N 14 
A1IQJ C29 C21 DOUB Y N 15 
A1IQJ C29 C2  SING Y N 16 
A1IQJ C17 C16 DOUB Y N 17 
A1IQJ C21 C5  SING Y N 18 
A1IQJ C1  C2  SING N N 19 
A1IQJ C1  O2  SING N N 20 
A1IQJ C2  C3  DOUB Y N 21 
A1IQJ C20 C6  SING Y N 22 
A1IQJ C20 C15 DOUB Y N 23 
A1IQJ C16 C15 SING Y N 24 
A1IQJ C5  C6  SING N N 25 
A1IQJ C5  C4  DOUB Y N 26 
A1IQJ C6  N1  DOUB Y N 27 
A1IQJ C15 N2  SING Y N 28 
A1IQJ C3  C4  SING Y N 29 
A1IQJ N1  N2  SING Y N 30 
A1IQJ N2  C7  SING N N 31 
A1IQJ C7  C8  SING N N 32 
A1IQJ CL1 C9  SING N N 33 
A1IQJ F3  C14 SING N N 34 
A1IQJ C8  C9  DOUB Y N 35 
A1IQJ C8  C13 SING Y N 36 
A1IQJ C9  C10 SING Y N 37 
A1IQJ F2  C14 SING N N 38 
A1IQJ C14 C13 SING N N 39 
A1IQJ C14 F1  SING N N 40 
A1IQJ C13 C12 DOUB Y N 41 
A1IQJ C10 C11 DOUB Y N 42 
A1IQJ C12 C11 SING Y N 43 
A1IQJ C29 H1  SING N N 44 
A1IQJ C28 H2  SING N N 45 
A1IQJ C24 H3  SING N N 46 
A1IQJ C25 H4  SING N N 47 
A1IQJ C26 H5  SING N N 48 
A1IQJ C27 H6  SING N N 49 
A1IQJ C22 H7  SING N N 50 
A1IQJ C22 H8  SING N N 51 
A1IQJ C17 H9  SING N N 52 
A1IQJ C19 H10 SING N N 53 
A1IQJ C16 H11 SING N N 54 
A1IQJ C11 H12 SING N N 55 
A1IQJ C12 H13 SING N N 56 
A1IQJ C10 H14 SING N N 57 
A1IQJ O2  H15 SING N N 58 
A1IQJ C7  H16 SING N N 59 
A1IQJ C7  H17 SING N N 60 
A1IQJ C4  H18 SING N N 61 
A1IQJ C3  H19 SING N N 62 
# 
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 
A1IQJ InChI            InChI                1.06  "InChI=1S/C29H19Cl2F3N2O3/c30-19-10-12-25-21(14-19)27(35-36(25)15-22-23(29(32,33)34)7-4-8-24(22)31)20-11-9-18(28(37)38)13-26(20)39-16-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,37,38)" 
A1IQJ InChIKey         InChI                1.06  ZTLYNNOYNSOQHJ-UHFFFAOYSA-N                                                                                                                                                     
A1IQJ SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(Cc4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                          
A1IQJ SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(Cc4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                          
A1IQJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)Cc5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                          
A1IQJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)Cc5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IQJ 
_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-[5-chloranyl-1-[[2-chloranyl-6-(trifluoromethyl)phenyl]methyl]indazol-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 
A1IQJ "Create component" 2024-09-30 PDBE 
A1IQJ "Initial release"  2025-10-08 RCSB 
# 
