data_A1IQ6
# 
_chem_comp.id                                    A1IQ6 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(3,4-dichlorophenyl)methoxy]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H15 Cl4 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                        654.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQ6 
_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        9GZ9 
_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 
A1IQ6 C4  C1  C  0 1 Y N N N N N 15.331 17.461 14.318 -2.972 2.774  0.735  C4  A1IQ6 1  
A1IQ6 C14 C2  C  0 1 N N N N N N 19.969 21.468 17.846 5.058  -0.628 0.390  C14 A1IQ6 2  
A1IQ6 C5  C3  C  0 1 Y N N N N N 16.077 18.214 13.408 -2.336 1.564  0.455  C5  A1IQ6 3  
A1IQ6 C6  C4  C  0 1 Y N N N N N 17.514 18.405 13.654 -0.932 1.556  -0.010 C6  A1IQ6 4  
A1IQ6 C11 C5  C  0 1 Y N N N N N 17.997 18.840 19.681 4.994  2.099  3.002  C11 A1IQ6 5  
A1IQ6 C7  C6  C  0 1 N N N N N N 20.076 19.123 15.955 2.418  0.500  0.029  C7  A1IQ6 6  
A1IQ6 C8  C7  C  0 1 Y N N N N N 19.358 19.061 17.263 3.312  1.054  1.065  C8  A1IQ6 7  
A1IQ6 C9  C8  C  0 1 Y N N N N N 18.730 17.873 17.632 2.888  2.121  1.861  C9  A1IQ6 8  
A1IQ6 C10 C9  C  0 1 Y N N N N N 18.047 17.761 18.829 3.730  2.633  2.829  C10 A1IQ6 9  
A1IQ6 C12 C10 C  0 1 Y N N N N N 18.627 20.022 19.347 5.424  1.049  2.209  C12 A1IQ6 10 
A1IQ6 C13 C11 C  0 1 Y N N N N N 19.294 20.157 18.137 4.592  0.524  1.243  C13 A1IQ6 11 
A1IQ6 N1  N1  N  0 1 Y N N N N N 17.949 18.760 14.853 0.040  0.822  0.475  N1  A1IQ6 12 
A1IQ6 N2  N2  N  0 1 Y N N N N N 19.336 18.797 14.804 1.228  1.083  -0.216 N2  A1IQ6 13 
A1IQ6 C3  C12 C  0 1 Y N N N N N 13.994 17.196 14.098 -4.276 2.783  1.173  C3  A1IQ6 14 
A1IQ6 C1  C13 C  0 1 N N N N N N 11.916 17.377 12.704 -6.367 1.593  1.811  C1  A1IQ6 15 
A1IQ6 C15 C14 C  0 1 Y N N N N N 19.789 18.412 13.545 0.988  2.033  -1.186 C15 A1IQ6 16 
A1IQ6 C16 C15 C  0 1 Y N N N N N 21.063 18.267 13.003 1.789  2.651  -2.141 C16 A1IQ6 17 
A1IQ6 C17 C16 C  0 1 Y N N N N N 21.162 17.842 11.696 1.244  3.586  -2.992 C17 A1IQ6 18 
A1IQ6 C18 C17 C  0 1 Y N N N N N 20.010 17.583 10.947 -0.102 3.921  -2.907 C18 A1IQ6 19 
A1IQ6 C19 C18 C  0 1 Y N N N N N 18.744 17.739 11.458 -0.911 3.320  -1.968 C19 A1IQ6 20 
A1IQ6 C2  C19 C  0 1 Y N N N N N 13.370 17.663 12.957 -4.968 1.580  1.340  C2  A1IQ6 21 
A1IQ6 C20 C20 C  0 1 Y N N N N N 18.630 18.152 12.794 -0.375 2.365  -1.104 C20 A1IQ6 22 
A1IQ6 C21 C21 C  0 1 Y N N N N N 15.435 18.660 12.243 -3.028 0.356  0.615  C21 A1IQ6 23 
A1IQ6 C22 C22 C  0 1 N N N N N N 15.345 19.947 10.263 -3.138 -2.018 0.635  C22 A1IQ6 24 
A1IQ6 C23 C23 C  0 1 Y N N N N N 16.105 20.996 9.513  -2.257 -3.215 0.386  C23 A1IQ6 25 
A1IQ6 C24 C24 C  0 1 Y N N N N N 15.583 22.261 9.319  -1.551 -3.782 1.430  C24 A1IQ6 26 
A1IQ6 C25 C25 C  0 1 Y N N N N N 16.283 23.220 8.614  -0.743 -4.881 1.203  C25 A1IQ6 27 
A1IQ6 C26 C26 C  0 1 Y N N N N N 17.524 22.905 8.102  -0.640 -5.413 -0.069 C26 A1IQ6 28 
A1IQ6 C27 C27 C  0 1 Y N N N N N 18.052 21.637 8.291  -1.347 -4.844 -1.115 C27 A1IQ6 29 
A1IQ6 C28 C28 C  0 1 Y N N N N N 17.346 20.684 8.994  -2.159 -3.749 -0.886 C28 A1IQ6 30 
A1IQ6 C29 C29 C  0 1 Y N N N N N 14.095 18.401 12.029 -4.336 0.366  1.061  C29 A1IQ6 31 
A1IQ6 F1  F1  F  0 1 N N N N N N 19.388 22.496 18.451 6.363  -0.979 0.753  F1  A1IQ6 32 
A1IQ6 F2  F2  F  0 1 N N N N N N 19.956 21.784 16.563 4.210  -1.724 0.582  F2  A1IQ6 33 
A1IQ6 F3  F3  F  0 1 N N N N N N 21.230 21.490 18.241 5.035  -0.250 -0.957 F3  A1IQ6 34 
A1IQ6 O1  O1  O  0 1 N N N N N N 11.356 18.043 11.805 -6.968 0.547  1.957  O1  A1IQ6 35 
A1IQ6 O2  O2  O  0 1 N N N N N N 11.358 16.473 13.377 -6.977 2.764  2.080  O2  A1IQ6 36 
A1IQ6 O3  O3  O  0 1 N N N N N N 21.247 19.425 15.881 2.755  -0.482 -0.603 O3  A1IQ6 37 
A1IQ6 O4  O4  O  0 1 N N N N N N 16.121 19.396 11.332 -2.411 -0.823 0.343  O4  A1IQ6 38 
A1IQ6 CL1 CL1 CL 0 0 N N N N N N 18.753 16.487 16.589 1.307  2.802  1.634  CL1 A1IQ6 39 
A1IQ6 CL2 CL2 CL 0 0 N N N N N N 20.197 17.045 9.291  -0.767 5.103  -3.990 CL2 A1IQ6 40 
A1IQ6 CL3 CL3 CL 0 0 N N N N N N 18.397 24.099 7.206  0.375  -6.792 -0.355 CL3 A1IQ6 41 
A1IQ6 CL4 CL4 CL 0 0 N N N N N N 19.591 21.202 7.646  -1.219 -5.510 -2.713 CL4 A1IQ6 42 
A1IQ6 H2  H1  H  0 1 N N N N N N 15.808 17.080 15.209 -2.438 3.705  0.611  H2  A1IQ6 43 
A1IQ6 H4  H2  H  0 1 N N N N N N 17.462 18.762 20.616 5.650  2.506  3.757  H4  A1IQ6 44 
A1IQ6 H3  H3  H  0 1 N N N N N N 17.557 16.835 19.093 3.401  3.452  3.451  H3  A1IQ6 45 
A1IQ6 H5  H4  H  0 1 N N N N N N 18.601 20.853 20.036 6.414  0.640  2.348  H5  A1IQ6 46 
A1IQ6 H1  H5  H  0 1 N N N N N N 13.434 16.621 14.821 -4.766 3.721  1.389  H1  A1IQ6 47 
A1IQ6 H6  H6  H  0 1 N N N N N N 21.945 18.481 13.588 2.836  2.398  -2.214 H6  A1IQ6 48 
A1IQ6 H7  H7  H  0 1 N N N N N N 22.135 17.708 11.247 1.868  4.065  -3.732 H7  A1IQ6 49 
A1IQ6 H8  H8  H  0 1 N N N N N N 17.869 17.551 10.854 -1.957 3.583  -1.905 H8  A1IQ6 50 
A1IQ6 H10 H9  H  0 1 N N N N N N 15.071 19.140 9.568  -4.017 -2.074 -0.007 H10 A1IQ6 51 
A1IQ6 H9  H10 H  0 1 N N N N N N 14.432 20.397 10.680 -3.450 -2.008 1.679  H9  A1IQ6 52 
A1IQ6 H11 H11 H  0 1 N N N N N N 14.612 22.503 9.725  -1.630 -3.367 2.424  H11 A1IQ6 53 
A1IQ6 H12 H12 H  0 1 N N N N N N 15.864 24.204 8.465  -0.191 -5.323 2.020  H12 A1IQ6 54 
A1IQ6 H13 H13 H  0 1 N N N N N N 17.762 19.698 9.138  -2.714 -3.307 -1.700 H13 A1IQ6 55 
A1IQ6 H14 H14 H  0 1 N N N N N N 13.610 18.773 11.139 -4.870 -0.564 1.190  H14 A1IQ6 56 
A1IQ6 H15 H15 H  0 1 N N N N N N 10.455 16.380 13.096 -7.893 2.721  2.386  H15 A1IQ6 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 
A1IQ6 O1  C1  DOUB N N 1  
A1IQ6 C1  O2  SING N N 2  
A1IQ6 C1  C2  SING N N 3  
A1IQ6 C2  C3  DOUB Y N 4  
A1IQ6 C3  C4  SING Y N 5  
A1IQ6 C4  C5  DOUB Y N 6  
A1IQ6 C5  C6  SING N N 7  
A1IQ6 C6  N1  DOUB Y N 8  
A1IQ6 N1  N2  SING Y N 9  
A1IQ6 N2  C7  SING N N 10 
A1IQ6 C7  O3  DOUB N N 11 
A1IQ6 C7  C8  SING N N 12 
A1IQ6 C8  C9  DOUB Y N 13 
A1IQ6 C9  CL1 SING N N 14 
A1IQ6 C9  C10 SING Y N 15 
A1IQ6 C10 C11 DOUB Y N 16 
A1IQ6 C11 C12 SING Y N 17 
A1IQ6 C12 C13 DOUB Y N 18 
A1IQ6 C13 C14 SING N N 19 
A1IQ6 C14 F1  SING N N 20 
A1IQ6 C14 F2  SING N N 21 
A1IQ6 C14 F3  SING N N 22 
A1IQ6 N2  C15 SING Y N 23 
A1IQ6 C15 C16 DOUB Y N 24 
A1IQ6 C16 C17 SING Y N 25 
A1IQ6 C17 C18 DOUB Y N 26 
A1IQ6 C18 CL2 SING N N 27 
A1IQ6 C18 C19 SING Y N 28 
A1IQ6 C19 C20 DOUB Y N 29 
A1IQ6 C5  C21 SING Y N 30 
A1IQ6 C21 O4  SING N N 31 
A1IQ6 O4  C22 SING N N 32 
A1IQ6 C22 C23 SING N N 33 
A1IQ6 C23 C24 DOUB Y N 34 
A1IQ6 C24 C25 SING Y N 35 
A1IQ6 C25 C26 DOUB Y N 36 
A1IQ6 C26 CL3 SING N N 37 
A1IQ6 C26 C27 SING Y N 38 
A1IQ6 C27 CL4 SING N N 39 
A1IQ6 C27 C28 DOUB Y N 40 
A1IQ6 C21 C29 DOUB Y N 41 
A1IQ6 C2  C29 SING Y N 42 
A1IQ6 C6  C20 SING Y N 43 
A1IQ6 C23 C28 SING Y N 44 
A1IQ6 C8  C13 SING Y N 45 
A1IQ6 C15 C20 SING Y N 46 
A1IQ6 C4  H2  SING N N 47 
A1IQ6 C11 H4  SING N N 48 
A1IQ6 C10 H3  SING N N 49 
A1IQ6 C12 H5  SING N N 50 
A1IQ6 C3  H1  SING N N 51 
A1IQ6 C16 H6  SING N N 52 
A1IQ6 C17 H7  SING N N 53 
A1IQ6 C19 H8  SING N N 54 
A1IQ6 C22 H10 SING N N 55 
A1IQ6 C22 H9  SING N N 56 
A1IQ6 C24 H11 SING N N 57 
A1IQ6 C25 H12 SING N N 58 
A1IQ6 C28 H13 SING N N 59 
A1IQ6 C29 H14 SING N N 60 
A1IQ6 O2  H15 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 
A1IQ6 InChI            InChI                1.06  "InChI=1S/C29H15Cl4F3N2O4/c30-16-6-9-23-18(12-16)26(37-38(23)27(39)25-19(29(34,35)36)2-1-3-21(25)32)17-7-5-15(28(40)41)11-24(17)42-13-14-4-8-20(31)22(33)10-14/h1-12H,13H2,(H,40,41)" 
A1IQ6 InChIKey         InChI                1.06  UAPDXFTWMZWVRB-UHFFFAOYSA-N                                                                                                                                                           
A1IQ6 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccc(Cl)c(Cl)c2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                    
A1IQ6 SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccc(Cl)c(Cl)c2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                    
A1IQ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCc5ccc(c(c5)Cl)Cl)C(=O)O)Cl)C(F)(F)F"                                                                                                  
A1IQ6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCc5ccc(c(c5)Cl)Cl)C(=O)O)Cl)C(F)(F)F"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IQ6 
_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-[(3,4-dichlorophenyl)methoxy]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 
A1IQ6 "Create component" 2024-10-03 PDBE 
A1IQ6 "Initial release"  2025-10-15 RCSB 
# 
