data_A1IQB
# 
_chem_comp.id                                    A1IQB 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-(trifluoromethyl)phenyl]carbonyl-indazol-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                     A1IQB 
_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        9GWS 
_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 
A1IQB C14 C1  C  0 1 N N N N N N 20.350 21.078 18.287 -5.307 0.242  0.676  C14 A1IQB 1  
A1IQB C13 C2  C  0 1 Y N N N N N 19.533 19.847 18.575 -4.247 -0.729 1.131  C13 A1IQB 2  
A1IQB C12 C3  C  0 1 Y N N N N N 18.846 19.779 19.784 -4.609 -1.910 1.744  C12 A1IQB 3  
A1IQB C16 C4  C  0 1 Y N N N N N 21.328 17.665 13.542 -1.318 3.490  -0.838 C16 A1IQB 4  
A1IQB C17 C5  C  0 1 Y N N N N N 21.503 17.178 12.263 -0.542 4.546  -1.261 C17 A1IQB 5  
A1IQB C19 C6  C  0 1 Y N N N N N 19.102 17.117 11.885 1.461  3.366  -0.662 C19 A1IQB 6  
A1IQB C24 C7  C  0 1 Y N N N N N 16.512 21.351 9.642  1.219  -3.392 -2.982 C24 A1IQB 7  
A1IQB C22 C8  C  0 1 N N N N N N 16.308 18.898 10.097 2.246  -2.916 -0.750 C22 A1IQB 8  
A1IQB C21 C9  C  0 1 Y N N N N N 15.844 18.114 12.332 2.728  -0.812 0.246  C21 A1IQB 9  
A1IQB C20 C10 C  0 1 Y N N N N N 18.911 17.591 13.186 0.687  2.292  -0.219 C20 A1IQB 10 
A1IQB C25 C11 C  0 1 Y N N N N N 17.172 22.452 9.111  0.257  -3.992 -3.773 C25 A1IQB 11 
A1IQB C11 C12 C  0 1 Y N N N N N 18.090 18.674 20.107 -3.638 -2.803 2.162  C11 A1IQB 12 
A1IQB C8  C13 C  0 1 Y N N N N N 19.447 18.768 17.680 -2.897 -0.437 0.927  C8  A1IQB 13 
A1IQB C6  C14 C  0 1 Y N N N N N 17.746 17.906 13.950 1.005  0.988  0.380  C6  A1IQB 14 
A1IQB C7  C15 C  0 1 N N N N N N 20.172 18.712 16.374 -2.502 0.824  0.267  C7  A1IQB 15 
A1IQB C2  C16 C  0 1 Y N N N N N 13.649 17.335 12.944 4.899  -0.503 1.235  C2  A1IQB 16 
A1IQB F1  F1  F  0 1 N N N N N N 21.626 20.938 18.620 -6.572 -0.272 0.982  F1  A1IQB 17 
A1IQB C5  C17 C  0 1 Y N N N N N 16.325 17.757 13.604 2.358  0.469  0.677  C5  A1IQB 18 
A1IQB C4  C18 C  0 1 Y N N N N N 15.453 17.143 14.509 3.267  1.255  1.385  C4  A1IQB 19 
A1IQB C3  C19 C  0 1 Y N N N N N 14.125 16.950 14.190 4.527  0.775  1.663  C3  A1IQB 20 
A1IQB C28 C20 C  0 1 Y N N N N N 18.250 19.914 8.851  0.214  -4.350 -1.032 C28 A1IQB 21 
A1IQB C27 C21 C  0 1 Y N N N N N 18.908 21.017 8.325  -0.755 -4.941 -1.822 C27 A1IQB 22 
A1IQB C1  C22 C  0 1 N N N N N N 12.205 17.121 12.578 6.250  -1.016 1.533  C1  A1IQB 23 
A1IQB C10 C23 C  0 1 Y N N N N N 18.011 17.614 19.229 -2.298 -2.517 1.968  C10 A1IQB 24 
A1IQB C15 C24 C  0 1 Y N N N N N 20.023 17.866 13.997 -0.714 2.353  -0.313 C15 A1IQB 25 
A1IQB C18 C25 C  0 1 Y N N N N N 20.391 16.925 11.455 0.843  4.485  -1.174 C18 A1IQB 26 
A1IQB C23 C26 C  0 1 Y N N N N N 17.040 20.073 9.511  1.197  -3.571 -1.612 C23 A1IQB 27 
A1IQB C26 C27 C  0 1 Y N N N N N 18.368 22.282 8.452  -0.729 -4.767 -3.193 C26 A1IQB 28 
A1IQB C29 C28 C  0 1 Y N N N N N 14.513 17.918 12.017 3.990  -1.296 0.530  C29 A1IQB 29 
A1IQB C9  C29 C  0 1 Y N N N N N 18.691 17.652 18.028 -1.922 -1.342 1.352  C9  A1IQB 30 
A1IQB F2  F2  F  0 1 N N N N N N 19.946 22.140 18.973 -5.130 1.466  1.330  F2  A1IQB 31 
A1IQB F3  F3  F  0 1 N N N N N N 20.321 21.436 17.010 -5.203 0.432  -0.706 F3  A1IQB 32 
A1IQB N1  N1  N  0 1 Y N N N N N 18.104 18.312 15.158 -0.127 0.359  0.584  N1  A1IQB 33 
A1IQB N2  N2  N  0 1 Y N N N N N 19.492 18.303 15.210 -1.200 1.161  0.182  N2  A1IQB 34 
A1IQB O1  O1  O  0 1 N N N N N N 11.477 16.462 13.373 6.574  -2.127 1.162  O1  A1IQB 35 
A1IQB O2  O2  O  0 1 N N N N N N 11.821 17.603 11.481 7.125  -0.254 2.218  O2  A1IQB 36 
A1IQB O3  O3  O  0 1 N N N N N N 21.346 18.992 16.288 -3.351 1.557  -0.200 O3  A1IQB 37 
A1IQB O4  O4  O  0 1 N N N N N N 16.705 18.721 11.466 1.844  -1.579 -0.444 O4  A1IQB 38 
A1IQB CL1 CL1 CL 0 0 N N N N N N 20.628 16.337 9.827  1.802  5.828  -1.714 CL1 A1IQB 39 
A1IQB H6  H1  H  0 1 N N N N N N 18.907 20.604 20.478 -5.653 -2.139 1.898  H6  A1IQB 40 
A1IQB H7  H2  H  0 1 N N N N N N 22.176 17.885 14.173 -2.394 3.546  -0.910 H7  A1IQB 41 
A1IQB H8  H3  H  0 1 N N N N N N 22.498 16.992 11.887 -1.014 5.430  -1.665 H8  A1IQB 42 
A1IQB H9  H4  H  0 1 N N N N N N 18.262 16.909 11.239 2.538  3.324  -0.591 H9  A1IQB 43 
A1IQB H12 H5  H  0 1 N N N N N N 15.576 21.491 10.163 1.990  -2.786 -3.436 H12 A1IQB 44 
A1IQB H11 H6  H  0 1 N N N N N N 16.552 17.991 9.524  2.361  -3.481 0.175  H11 A1IQB 45 
A1IQB H10 H7  H  0 1 N N N N N N 15.224 19.081 10.050 3.195  -2.896 -1.285 H10 A1IQB 46 
A1IQB H13 H8  H  0 1 N N N N N N 16.747 23.439 9.215  0.276  -3.856 -4.844 H13 A1IQB 47 
A1IQB H5  H9  H  0 1 N N N N N N 17.560 18.638 21.047 -3.926 -3.726 2.641  H5  A1IQB 48 
A1IQB H2  H10 H  0 1 N N N N N N 15.824 16.816 15.469 2.982  2.243  1.717  H2  A1IQB 49 
A1IQB H1  H11 H  0 1 N N N N N N 13.456 16.500 14.909 5.230  1.387  2.208  H1  A1IQB 50 
A1IQB H16 H12 H  0 1 N N N N N N 18.681 18.929 8.746  0.194  -4.486 0.039  H16 A1IQB 51 
A1IQB H15 H13 H  0 1 N N N N N N 19.849 20.885 7.812  -1.531 -5.540 -1.367 H15 A1IQB 52 
A1IQB H4  H14 H  0 1 N N N N N N 17.414 16.750 19.482 -1.544 -3.218 2.297  H4  A1IQB 53 
A1IQB H14 H15 H  0 1 N N N N N N 18.883 23.135 8.035  -1.481 -5.236 -3.810 H14 A1IQB 54 
A1IQB H17 H16 H  0 1 N N N N N N 14.140 18.218 11.049 4.276  -2.285 0.203  H17 A1IQB 55 
A1IQB H3  H17 H  0 1 N N N N N N 18.636 16.810 17.354 -0.876 -1.122 1.197  H3  A1IQB 56 
A1IQB H18 H18 H  0 1 N N N N N N 10.904 17.394 11.347 7.997  -0.633 2.389  H18 A1IQB 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 
A1IQB O1  C1  DOUB N N 1  
A1IQB C1  O2  SING N N 2  
A1IQB C1  C2  SING N N 3  
A1IQB C2  C3  DOUB Y N 4  
A1IQB C3  C4  SING Y N 5  
A1IQB C4  C5  DOUB Y N 6  
A1IQB C5  C6  SING N N 7  
A1IQB C6  N1  DOUB Y N 8  
A1IQB N1  N2  SING Y N 9  
A1IQB N2  C7  SING N N 10 
A1IQB C7  O3  DOUB N N 11 
A1IQB C7  C8  SING N N 12 
A1IQB C8  C9  DOUB Y N 13 
A1IQB C9  C10 SING Y N 14 
A1IQB C10 C11 DOUB Y N 15 
A1IQB C11 C12 SING Y N 16 
A1IQB C12 C13 DOUB Y N 17 
A1IQB C13 C14 SING N N 18 
A1IQB C14 F1  SING N N 19 
A1IQB C14 F2  SING N N 20 
A1IQB C14 F3  SING N N 21 
A1IQB N2  C15 SING Y N 22 
A1IQB C15 C16 DOUB Y N 23 
A1IQB C16 C17 SING Y N 24 
A1IQB C17 C18 DOUB Y N 25 
A1IQB C18 CL1 SING N N 26 
A1IQB C18 C19 SING Y N 27 
A1IQB C19 C20 DOUB Y N 28 
A1IQB C5  C21 SING Y N 29 
A1IQB C21 O4  SING N N 30 
A1IQB O4  C22 SING N N 31 
A1IQB C22 C23 SING N N 32 
A1IQB C23 C24 DOUB Y N 33 
A1IQB C24 C25 SING Y N 34 
A1IQB C25 C26 DOUB Y N 35 
A1IQB C26 C27 SING Y N 36 
A1IQB C27 C28 DOUB Y N 37 
A1IQB C21 C29 DOUB Y N 38 
A1IQB C2  C29 SING Y N 39 
A1IQB C6  C20 SING Y N 40 
A1IQB C23 C28 SING Y N 41 
A1IQB C8  C13 SING Y N 42 
A1IQB C15 C20 SING Y N 43 
A1IQB C12 H6  SING N N 44 
A1IQB C16 H7  SING N N 45 
A1IQB C17 H8  SING N N 46 
A1IQB C19 H9  SING N N 47 
A1IQB C24 H12 SING N N 48 
A1IQB C22 H11 SING N N 49 
A1IQB C22 H10 SING N N 50 
A1IQB C25 H13 SING N N 51 
A1IQB C11 H5  SING N N 52 
A1IQB C4  H2  SING N N 53 
A1IQB C3  H1  SING N N 54 
A1IQB C28 H16 SING N N 55 
A1IQB C27 H15 SING N N 56 
A1IQB C10 H4  SING N N 57 
A1IQB C26 H14 SING N N 58 
A1IQB C29 H17 SING N N 59 
A1IQB C9  H3  SING N N 60 
A1IQB 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 
A1IQB InChI            InChI                1.06  "InChI=1S/C29H18ClF3N2O4/c30-19-11-13-24-22(15-19)26(34-35(24)27(36)20-8-4-5-9-23(20)29(31,32)33)21-12-10-18(28(37)38)14-25(21)39-16-17-6-2-1-3-7-17/h1-15H,16H2,(H,37,38)" 
A1IQB InChIKey         InChI                1.06  GFALUKOBLBRHBN-UHFFFAOYSA-N                                                                                                                                                 
A1IQB SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4ccccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                      
A1IQB SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4ccccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                      
A1IQB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5ccccc5C(F)(F)F)Cl)C(=O)O"                                                                                                      
A1IQB SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5ccccc5C(F)(F)F)Cl)C(=O)O"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IQB 
_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-(trifluoromethyl)phenyl]carbonyl-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 
A1IQB "Create component" 2024-09-30 PDBE 
A1IQB "Initial release"  2025-10-08 RCSB 
# 
