data_A1IQ5
# 
_chem_comp.id                                    A1IQ5 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(cyclohexylmethoxy)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H23 Cl2 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                     2024-10-03 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        591.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQ5 
_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        9GZA 
_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 
A1IQ5 C15 C1  C  0 1 Y N N N N N 19.941 17.728 13.762 -0.918 1.937  0.881  C15 A1IQ5 1  
A1IQ5 C14 C2  C  0 1 N N N N N N 19.913 20.460 18.202 -4.905 -1.338 0.185  C14 A1IQ5 2  
A1IQ5 C12 C3  C  0 1 Y N N N N N 18.560 18.898 19.595 -5.240 -0.355 -2.090 C12 A1IQ5 3  
A1IQ5 C4  C4  C  0 1 Y N N N N N 15.409 17.169 14.250 3.144  1.760  -0.926 C4  A1IQ5 4  
A1IQ5 C3  C5  C  0 1 Y N N N N N 14.073 17.010 13.952 4.457  1.550  -1.278 C3  A1IQ5 5  
A1IQ5 C11 C6  C  0 1 Y N N N N N 17.957 17.678 19.833 -4.833 0.447  -3.142 C11 A1IQ5 6  
A1IQ5 C16 C7  C  0 1 Y N N N N N 21.223 17.496 13.266 -1.703 2.912  1.486  C16 A1IQ5 7  
A1IQ5 C13 C8  C  0 1 Y N N N N N 19.261 19.122 18.414 -4.456 -0.469 -0.961 C13 A1IQ5 8  
A1IQ5 C7  C9  C  0 1 N N N N N N 20.139 18.254 16.209 -2.399 0.103  0.321  C7  A1IQ5 9  
A1IQ5 C5  C10 C  0 1 Y N N N N N 16.253 17.879 13.390 2.406  0.735  -0.332 C5  A1IQ5 10 
A1IQ5 C27 C11 C  0 1 N N N N N N 17.289 22.668 8.072  -0.216 -5.010 0.720  C27 A1IQ5 11 
A1IQ5 C8  C12 C  0 1 Y N N N N N 19.378 18.080 17.481 -3.244 0.222  -0.883 C8  A1IQ5 12 
A1IQ5 C26 C13 C  0 1 N N N N N N 18.701 22.143 7.969  0.493  -6.349 0.936  C26 A1IQ5 13 
A1IQ5 C29 C14 C  0 1 Y N N N N N 14.388 18.232 11.899 4.323  -0.720 -0.447 C29 A1IQ5 14 
A1IQ5 C2  C15 C  0 1 Y N N N N N 13.560 17.542 12.780 5.057  0.310  -1.042 C2  A1IQ5 15 
A1IQ5 O1  O1  O  0 1 N N N N N N 11.476 16.520 13.147 6.987  -0.991 -1.215 O1  A1IQ5 16 
A1IQ5 C6  C16 C  0 1 Y N N N N N 17.675 17.933 13.748 0.995  0.964  0.051  C6  A1IQ5 17 
A1IQ5 C9  C17 C  0 1 Y N N N N N 18.776 16.851 17.751 -2.836 1.025  -1.952 C9  A1IQ5 18 
A1IQ5 C10 C18 C  0 1 Y N N N N N 18.070 16.648 18.926 -3.638 1.140  -3.071 C10 A1IQ5 19 
A1IQ5 C1  C19 C  0 1 N N N N N N 12.110 17.351 12.448 6.466  0.087  -1.421 C1  A1IQ5 20 
A1IQ5 C17 C20 C  0 1 Y N N N N N 21.342 17.128 11.940 -1.129 4.089  1.914  C17 A1IQ5 21 
A1IQ5 C18 C21 C  0 1 Y N N N N N 20.204 17.028 11.133 0.231  4.313  1.746  C18 A1IQ5 22 
A1IQ5 C19 C22 C  0 1 Y N N N N N 18.943 17.280 11.600 1.026  3.360  1.148  C19 A1IQ5 23 
A1IQ5 C20 C23 C  0 1 Y N N N N N 18.807 17.623 12.944 0.459  2.163  0.710  C20 A1IQ5 24 
A1IQ5 C21 C24 C  0 1 Y N N N N N 15.727 18.407 12.195 3.002  -0.511 -0.098 C21 A1IQ5 25 
A1IQ5 C22 C25 C  0 1 N N N N N N 15.842 20.192 10.634 2.923  -2.784 0.594  C22 A1IQ5 26 
A1IQ5 C23 C26 C  0 1 N N N N N N 16.609 20.659 9.418  1.929  -3.804 1.153  C23 A1IQ5 27 
A1IQ5 C24 C27 C  0 1 N N N N N N 18.034 20.137 9.314  2.638  -5.142 1.369  C24 A1IQ5 28 
A1IQ5 C25 C28 C  0 1 N N N N N N 18.728 20.634 8.052  1.644  -6.162 1.928  C25 A1IQ5 29 
A1IQ5 C28 C29 C  0 1 N N N N N N 16.589 22.178 9.334  0.779  -3.990 0.161  C28 A1IQ5 30 
A1IQ5 F1  F1  F  0 1 N N N N N N 19.401 21.411 18.971 -6.138 -1.921 -0.126 F1  A1IQ5 31 
A1IQ5 F2  F2  F  0 1 N N N N N N 19.802 20.904 16.946 -3.957 -2.343 0.408  F2  A1IQ5 32 
A1IQ5 F3  F3  F  0 1 N N N N N N 21.207 20.456 18.518 -5.036 -0.558 1.339  F3  A1IQ5 33 
A1IQ5 N1  N1  N  0 1 Y N N N N N 18.061 18.156 14.995 -0.002 0.134  -0.135 N1  A1IQ5 34 
A1IQ5 N2  N2  N  0 1 Y N N N N N 19.445 18.077 15.016 -1.187 0.692  0.354  N2  A1IQ5 35 
A1IQ5 O2  O2  O  0 1 N N N N N N 11.644 17.992 11.480 7.174  1.079  -1.995 O2  A1IQ5 36 
A1IQ5 O3  O3  O  0 1 N N N N N N 21.314 18.532 16.189 -2.796 -0.525 1.283  O3  A1IQ5 37 
A1IQ5 O4  O4  O  0 1 N N N N N N 16.488 19.078 11.268 2.286  -1.510 0.481  O4  A1IQ5 38 
A1IQ5 CL1 CL1 CL 0 0 N N N N N N 18.873 15.521 16.628 -1.332 1.889  -1.866 CL1 A1IQ5 39 
A1IQ5 CL2 CL2 CL 0 0 N N N N N N 20.350 16.570 9.450  0.933  5.804  2.292  CL2 A1IQ5 40 
A1IQ5 H5  H1  H  0 1 N N N N N N 18.487 19.684 20.332 -6.176 -0.889 -2.151 H5  A1IQ5 41 
A1IQ5 H2  H2  H  0 1 N N N N N N 15.809 16.741 15.157 2.684  2.720  -1.106 H2  A1IQ5 42 
A1IQ5 H1  H3  H  0 1 N N N N N N 13.427 16.472 14.630 5.026  2.345  -1.738 H1  A1IQ5 43 
A1IQ5 H4  H4  H  0 1 N N N N N N 17.391 17.530 20.741 -5.451 0.533  -4.023 H4  A1IQ5 44 
A1IQ5 H6  H5  H  0 1 N N N N N N 22.093 17.600 13.897 -2.762 2.746  1.620  H6  A1IQ5 45 
A1IQ5 H18 H6  H  0 1 N N N N N N 17.319 23.767 8.087  -1.035 -5.143 0.014  H18 A1IQ5 46 
A1IQ5 H19 H7  H  0 1 N N N N N N 16.719 22.328 7.195  -0.610 -4.650 1.670  H19 A1IQ5 47 
A1IQ5 H16 H8  H  0 1 N N N N N N 19.300 22.559 8.793  -0.215 -7.075 1.334  H16 A1IQ5 48 
A1IQ5 H17 H9  H  0 1 N N N N N N 19.132 22.458 7.007  0.888  -6.708 -0.014 H17 A1IQ5 49 
A1IQ5 H22 H10 H  0 1 N N N N N N 13.983 18.632 10.981 4.785  -1.678 -0.264 H22 A1IQ5 50 
A1IQ5 H3  H11 H  0 1 N N N N N N 17.613 15.691 19.129 -3.324 1.760  -3.897 H3  A1IQ5 51 
A1IQ5 H7  H12 H  0 1 N N N N N N 22.317 16.917 11.525 -1.742 4.844  2.383  H7  A1IQ5 52 
A1IQ5 H8  H13 H  0 1 N N N N N N 18.083 17.215 10.950 2.084  3.539  1.020  H8  A1IQ5 53 
A1IQ5 H10 H14 H  0 1 N N N N N N 14.831 19.890 10.324 3.778  -2.704 1.266  H10 A1IQ5 54 
A1IQ5 H9  H15 H  0 1 N N N N N N 15.773 21.022 11.353 3.263  -3.109 -0.389 H9  A1IQ5 55 
A1IQ5 H11 H16 H  0 1 N N N N N N 16.068 20.285 8.536  1.534  -3.444 2.103  H11 A1IQ5 56 
A1IQ5 H12 H17 H  0 1 N N N N N N 18.603 20.478 10.191 3.032  -5.502 0.419  H12 A1IQ5 57 
A1IQ5 H13 H18 H  0 1 N N N N N N 18.010 19.037 9.298  3.457  -5.009 2.076  H13 A1IQ5 58 
A1IQ5 H14 H19 H  0 1 N N N N N N 19.774 20.294 8.061  1.249  -5.802 2.878  H14 A1IQ5 59 
A1IQ5 H15 H20 H  0 1 N N N N N N 18.215 20.217 7.173  2.149  -7.115 2.082  H15 A1IQ5 60 
A1IQ5 H20 H21 H  0 1 N N N N N N 17.103 22.593 10.214 1.173  -4.350 -0.789 H20 A1IQ5 61 
A1IQ5 H21 H22 H  0 1 N N N N N N 15.545 22.523 9.322  0.273  -3.037 0.007  H21 A1IQ5 62 
A1IQ5 H23 H23 H  0 1 N N N N N N 10.733 17.755 11.352 8.093  0.886  -2.226 H23 A1IQ5 63 
# 
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 
A1IQ5 O1  C1  DOUB N N 1  
A1IQ5 C1  O2  SING N N 2  
A1IQ5 C1  C2  SING N N 3  
A1IQ5 C2  C3  DOUB Y N 4  
A1IQ5 C3  C4  SING Y N 5  
A1IQ5 C4  C5  DOUB Y N 6  
A1IQ5 C5  C6  SING N N 7  
A1IQ5 C6  N1  DOUB Y N 8  
A1IQ5 N1  N2  SING Y N 9  
A1IQ5 N2  C7  SING N N 10 
A1IQ5 C7  O3  DOUB N N 11 
A1IQ5 C7  C8  SING N N 12 
A1IQ5 C8  C9  DOUB Y N 13 
A1IQ5 C9  CL1 SING N N 14 
A1IQ5 C9  C10 SING Y N 15 
A1IQ5 C10 C11 DOUB Y N 16 
A1IQ5 C11 C12 SING Y N 17 
A1IQ5 C12 C13 DOUB Y N 18 
A1IQ5 C13 C14 SING N N 19 
A1IQ5 C14 F1  SING N N 20 
A1IQ5 C14 F2  SING N N 21 
A1IQ5 C14 F3  SING N N 22 
A1IQ5 N2  C15 SING Y N 23 
A1IQ5 C15 C16 DOUB Y N 24 
A1IQ5 C16 C17 SING Y N 25 
A1IQ5 C17 C18 DOUB Y N 26 
A1IQ5 C18 CL2 SING N N 27 
A1IQ5 C18 C19 SING Y N 28 
A1IQ5 C19 C20 DOUB Y N 29 
A1IQ5 C5  C21 SING Y N 30 
A1IQ5 C21 O4  SING N N 31 
A1IQ5 O4  C22 SING N N 32 
A1IQ5 C22 C23 SING N N 33 
A1IQ5 C23 C24 SING N N 34 
A1IQ5 C24 C25 SING N N 35 
A1IQ5 C25 C26 SING N N 36 
A1IQ5 C26 C27 SING N N 37 
A1IQ5 C27 C28 SING N N 38 
A1IQ5 C21 C29 DOUB Y N 39 
A1IQ5 C2  C29 SING Y N 40 
A1IQ5 C6  C20 SING Y N 41 
A1IQ5 C23 C28 SING N N 42 
A1IQ5 C8  C13 SING Y N 43 
A1IQ5 C15 C20 SING Y N 44 
A1IQ5 C12 H5  SING N N 45 
A1IQ5 C4  H2  SING N N 46 
A1IQ5 C3  H1  SING N N 47 
A1IQ5 C11 H4  SING N N 48 
A1IQ5 C16 H6  SING N N 49 
A1IQ5 C27 H18 SING N N 50 
A1IQ5 C27 H19 SING N N 51 
A1IQ5 C26 H16 SING N N 52 
A1IQ5 C26 H17 SING N N 53 
A1IQ5 C29 H22 SING N N 54 
A1IQ5 C10 H3  SING N N 55 
A1IQ5 C17 H7  SING N N 56 
A1IQ5 C19 H8  SING N N 57 
A1IQ5 C22 H10 SING N N 58 
A1IQ5 C22 H9  SING N N 59 
A1IQ5 C23 H11 SING N N 60 
A1IQ5 C24 H12 SING N N 61 
A1IQ5 C24 H13 SING N N 62 
A1IQ5 C25 H14 SING N N 63 
A1IQ5 C25 H15 SING N N 64 
A1IQ5 C28 H20 SING N N 65 
A1IQ5 C28 H21 SING N N 66 
A1IQ5 O2  H23 SING N N 67 
# 
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 
A1IQ5 InChI            InChI                1.06  "InChI=1S/C29H23Cl2F3N2O4/c30-18-10-12-23-20(14-18)26(35-36(23)27(37)25-21(29(32,33)34)7-4-8-22(25)31)19-11-9-17(28(38)39)13-24(19)40-15-16-5-2-1-3-6-16/h4,7-14,16H,1-3,5-6,15H2,(H,38,39)" 
A1IQ5 InChIKey         InChI                1.06  DTQSWAPVCBUZRI-UHFFFAOYSA-N                                                                                                                                                                  
A1IQ5 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCC2CCCCC2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                                   
A1IQ5 SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCC2CCCCC2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                                   
A1IQ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCC5CCCCC5)C(=O)O)Cl)C(F)(F)F"                                                                                                                 
A1IQ5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCC5CCCCC5)C(=O)O)Cl)C(F)(F)F"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IQ5 
_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]carbonyl-indazol-3-yl]-3-(cyclohexylmethoxy)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 
A1IQ5 "Create component" 2024-10-03 PDBE 
A1IQ5 "Initial release"  2025-10-15 RCSB 
# 
