data_A1IQA
# 
_chem_comp.id                                    A1IQA 
_chem_comp.name                                  "4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-5-cyano-indazol-3-yl]-3-phenylmethoxy-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H17 Cl F3 N3 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                        575.922 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQA 
_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        9GWQ 
_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 
A1IQA C2  C1  C  0 1 Y N N N N N 20.053 17.452 11.233 0.303  -3.805 2.454  C2  A1IQA 1  
A1IQA N3  N1  N  0 1 Y N N N N N 19.286 18.565 15.108 -1.181 -0.580 0.344  N3  A1IQA 2  
A1IQA C4  C2  C  0 1 Y N N N N N 21.069 18.052 13.340 -1.650 -2.503 1.941  C4  A1IQA 3  
A1IQA C5  C3  C  0 1 Y N N N N N 19.780 18.202 13.856 -0.887 -1.680 1.117  C5  A1IQA 4  
A1IQA C6  C4  C  0 1 Y N N N N N 18.640 17.990 13.065 0.490  -1.928 0.963  C6  A1IQA 5  
A1IQA C7  C5  C  0 1 Y N N N N N 18.781 17.623 11.744 1.083  -2.994 1.635  C7  A1IQA 6  
A1IQA C8  C6  C  0 1 Y N N N N N 17.502 18.243 13.887 0.995  -0.897 0.045  C8  A1IQA 7  
A1IQA C9  C7  C  0 1 Y N N N N N 16.071 18.087 13.594 2.392  -0.748 -0.419 C9  A1IQA 8  
A1IQA C10 C8  C  0 1 Y N N N N N 15.267 17.391 14.502 3.083  -1.852 -0.921 C10 A1IQA 9  
A1IQA C11 C9  C  0 1 Y N N N N N 13.934 17.166 14.230 4.383  -1.715 -1.353 C11 A1IQA 10 
A1IQA C12 C10 C  0 1 Y N N N N N 13.382 17.614 13.046 5.015  -0.470 -1.289 C12 A1IQA 11 
A1IQA C13 C11 C  0 1 N N N N N N 11.928 17.375 12.749 6.409  -0.326 -1.753 C13 A1IQA 12 
A1IQA C14 C12 C  0 1 Y N N N N N 14.174 18.278 12.111 4.328  0.638  -0.787 C14 A1IQA 13 
A1IQA C15 C13 C  0 1 Y N N N N N 15.510 18.496 12.373 3.021  0.502  -0.359 C15 A1IQA 14 
A1IQA C16 C14 C  0 1 N N N N N N 15.731 19.477 10.206 3.012  2.843  0.056  C16 A1IQA 15 
A1IQA C18 C15 C  0 1 Y N N N N N 16.425 21.761 9.460  2.263  4.064  2.109  C18 A1IQA 16 
A1IQA C20 C16 C  0 1 Y N N N N N 18.410 22.121 8.173  0.633  5.813  1.995  C20 A1IQA 17 
A1IQA C21 C17 C  0 1 Y N N N N N 18.674 20.770 8.204  0.545  5.643  0.626  C21 A1IQA 18 
A1IQA C22 C18 C  0 1 Y N N N N N 17.804 19.908 8.857  1.308  4.675  0.000  C22 A1IQA 19 
A1IQA C23 C19 C  0 1 N N N N N N 20.017 18.847 16.274 -2.401 -0.019 0.218  C23 A1IQA 20 
A1IQA C25 C20 C  0 1 Y N N N N N 18.679 17.609 17.971 -2.871 -1.388 -1.810 C25 A1IQA 21 
A1IQA C26 C21 C  0 1 Y N N N N N 18.005 17.513 19.176 -3.691 -1.730 -2.868 C26 A1IQA 22 
A1IQA C1  C22 C  0 1 N N N N N N 20.205 17.045 9.862  0.901  -4.901 3.155  C1  A1IQA 23 
A1IQA C17 C23 C  0 1 Y N N N N N 16.671 20.398 9.485  2.171  3.889  0.741  C17 A1IQA 24 
A1IQA C19 C24 C  0 1 Y N N N N N 17.295 22.619 8.809  1.492  5.024  2.737  C19 A1IQA 25 
A1IQA C24 C25 C  0 1 Y N N N N N 19.307 18.794 17.586 -3.268 -0.387 -0.919 C24 A1IQA 26 
A1IQA C27 C26 C  0 1 Y N N N N N 17.975 18.599 20.019 -4.898 -1.080 -3.049 C27 A1IQA 27 
A1IQA C28 C27 C  0 1 Y N N N N N 18.605 19.776 19.665 -5.294 -0.084 -2.174 C28 A1IQA 28 
A1IQA C29 C28 C  0 1 Y N N N N N 19.263 19.899 18.447 -4.489 0.264  -1.110 C29 A1IQA 29 
A1IQA C3  C29 C  0 1 Y N N N N N 21.193 17.655 12.028 -1.068 -3.547 2.598  C3  A1IQA 30 
A1IQA C30 C30 C  0 1 N N N N N N 19.947 21.204 18.135 -4.926 1.345  -0.155 C30 A1IQA 31 
A1IQA F1  F1  F  0 1 N N N N N N 19.453 22.229 18.817 -6.172 1.842  -0.551 F1  A1IQA 32 
A1IQA F2  F2  F  0 1 N N N N N N 19.830 21.559 16.864 -5.024 0.814  1.136  F2  A1IQA 33 
A1IQA F3  F3  F  0 1 N N N N N N 21.238 21.200 18.444 -3.986 2.382  -0.162 F3  A1IQA 34 
A1IQA N1  N2  N  0 1 N N N N N N 20.301 16.588 8.822  1.376  -5.770 3.710  N1  A1IQA 35 
A1IQA N2  N3  N  0 1 Y N N N N N 17.894 18.547 15.114 -0.017 -0.135 -0.289 N2  A1IQA 36 
A1IQA O1  O1  O  0 1 N N N N N N 11.463 17.909 11.717 6.958  0.756  -1.697 O1  A1IQA 37 
A1IQA O2  O2  O  0 1 N N N N N N 11.266 16.674 13.552 7.071  -1.395 -2.237 O2  A1IQA 38 
A1IQA O3  O3  O  0 1 N N N N N N 16.285 19.182 11.493 2.348  1.579  0.124  O3  A1IQA 39 
A1IQA O4  O4  O  0 1 N N N N N N 21.195 19.113 16.194 -2.786 0.788  1.040  O4  A1IQA 40 
A1IQA CL1 CL1 CL 0 0 N N N N N N 18.673 16.206 16.946 -1.356 -2.204 -1.584 CL1 A1IQA 41 
A1IQA H2  H1  H  0 1 N N N N N N 21.940 18.241 13.950 -2.707 -2.314 2.060  H2  A1IQA 42 
A1IQA H3  H2  H  0 1 N N N N N N 17.913 17.472 11.120 2.139  -3.190 1.522  H3  A1IQA 43 
A1IQA H4  H3  H  0 1 N N N N N N 15.694 17.026 15.425 2.597  -2.815 -0.971 H4  A1IQA 44 
A1IQA H5  H4  H  0 1 N N N N N N 13.320 16.638 14.945 4.915  -2.571 -1.741 H5  A1IQA 45 
A1IQA H6  H5  H  0 1 N N N N N N 13.742 18.621 11.183 4.816  1.600  -0.737 H6  A1IQA 46 
A1IQA H8  H6  H  0 1 N N N N N N 15.609 18.547 9.632  3.160  3.120  -0.987 H8  A1IQA 47 
A1IQA H7  H7  H  0 1 N N N N N N 14.752 19.965 10.326 3.980  2.772  0.554  H7  A1IQA 48 
A1IQA H9  H8  H  0 1 N N N N N N 15.549 22.157 9.952  2.934  3.447  2.688  H9  A1IQA 49 
A1IQA H11 H9  H  0 1 N N N N N N 19.077 22.790 7.650  0.036  6.570  2.485  H11 A1IQA 50 
A1IQA H12 H10 H  0 1 N N N N N N 19.558 20.381 7.720  -0.119 6.266  0.046  H12 A1IQA 51 
A1IQA H13 H11 H  0 1 N N N N N N 18.012 18.848 8.876  1.240  4.542  -1.069 H13 A1IQA 52 
A1IQA H14 H12 H  0 1 N N N N N N 17.508 16.595 19.451 -3.388 -2.507 -3.555 H14 A1IQA 53 
A1IQA H10 H13 H  0 1 N N N N N N 17.099 23.681 8.800  1.560  5.157  3.806  H10 A1IQA 54 
A1IQA H15 H14 H  0 1 N N N N N N 17.456 18.531 20.964 -5.534 -1.351 -3.879 H15 A1IQA 55 
A1IQA H16 H15 H  0 1 N N N N N N 18.586 20.614 20.346 -6.238 0.419  -2.322 H16 A1IQA 56 
A1IQA H1  H16 H  0 1 N N N N N N 22.175 17.498 11.606 -1.668 -4.180 3.235  H1  A1IQA 57 
A1IQA H17 H17 H  0 1 N N N N N N 10.366 16.615 13.254 7.982  -1.251 -2.529 H17 A1IQA 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 
A1IQA N1  C1  TRIP N N 1  
A1IQA C1  C2  SING N N 2  
A1IQA C2  C3  DOUB Y N 3  
A1IQA C3  C4  SING Y N 4  
A1IQA C4  C5  DOUB Y N 5  
A1IQA C5  C6  SING Y N 6  
A1IQA C6  C7  DOUB Y N 7  
A1IQA C6  C8  SING Y N 8  
A1IQA C8  C9  SING N N 9  
A1IQA C9  C10 DOUB Y N 10 
A1IQA C10 C11 SING Y N 11 
A1IQA C11 C12 DOUB Y N 12 
A1IQA C12 C13 SING N N 13 
A1IQA C13 O1  DOUB N N 14 
A1IQA C13 O2  SING N N 15 
A1IQA C12 C14 SING Y N 16 
A1IQA C14 C15 DOUB Y N 17 
A1IQA C15 O3  SING N N 18 
A1IQA O3  C16 SING N N 19 
A1IQA C16 C17 SING N N 20 
A1IQA C17 C18 DOUB Y N 21 
A1IQA C18 C19 SING Y N 22 
A1IQA C19 C20 DOUB Y N 23 
A1IQA C20 C21 SING Y N 24 
A1IQA C21 C22 DOUB Y N 25 
A1IQA C8  N2  DOUB Y N 26 
A1IQA N2  N3  SING Y N 27 
A1IQA N3  C23 SING N N 28 
A1IQA C23 O4  DOUB N N 29 
A1IQA C23 C24 SING N N 30 
A1IQA C24 C25 DOUB Y N 31 
A1IQA C25 CL1 SING N N 32 
A1IQA C25 C26 SING Y N 33 
A1IQA C26 C27 DOUB Y N 34 
A1IQA C27 C28 SING Y N 35 
A1IQA C28 C29 DOUB Y N 36 
A1IQA C29 C30 SING N N 37 
A1IQA C30 F1  SING N N 38 
A1IQA C30 F2  SING N N 39 
A1IQA C30 F3  SING N N 40 
A1IQA C2  C7  SING Y N 41 
A1IQA C9  C15 SING Y N 42 
A1IQA C17 C22 SING Y N 43 
A1IQA C24 C29 SING Y N 44 
A1IQA C5  N3  SING Y N 45 
A1IQA C4  H2  SING N N 46 
A1IQA C7  H3  SING N N 47 
A1IQA C10 H4  SING N N 48 
A1IQA C11 H5  SING N N 49 
A1IQA C14 H6  SING N N 50 
A1IQA C16 H8  SING N N 51 
A1IQA C16 H7  SING N N 52 
A1IQA C18 H9  SING N N 53 
A1IQA C20 H11 SING N N 54 
A1IQA C21 H12 SING N N 55 
A1IQA C22 H13 SING N N 56 
A1IQA C26 H14 SING N N 57 
A1IQA C19 H10 SING N N 58 
A1IQA C27 H15 SING N N 59 
A1IQA C28 H16 SING N N 60 
A1IQA C3  H1  SING N N 61 
A1IQA O2  H17 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 
A1IQA InChI            InChI                1.06  "InChI=1S/C30H17ClF3N3O4/c31-23-8-4-7-22(30(32,33)34)26(23)28(38)37-24-12-9-18(15-35)13-21(24)27(36-37)20-11-10-19(29(39)40)14-25(20)41-16-17-5-2-1-3-6-17/h1-14H,16H2,(H,39,40)" 
A1IQA InChIKey         InChI                1.06  SPDOCHVXMWIAEJ-UHFFFAOYSA-N                                                                                                                                                       
A1IQA SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(cc35)C#N"                                                                                                       
A1IQA SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(cc35)C#N"                                                                                                       
A1IQA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)C#N)C(=O)O"                                                                                                       
A1IQA SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)C#N)C(=O)O"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IQA 
_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]carbonyl-5-cyano-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 
A1IQA "Create component" 2024-09-30 PDBE 
A1IQA "Initial release"  2025-10-08 RCSB 
# 
