data_A1IQ8
# 
_chem_comp.id                                    A1IQ8 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(4-chlorophenyl)methoxy]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H16 Cl3 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                        619.803 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQ8 
_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        9GZ7 
_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 
A1IQ8 C17 C1  C  0 1 Y N N N N N 21.310 17.166 11.680 1.077  3.614  2.677  C17 A1IQ8 1  
A1IQ8 C20 C2  C  0 1 Y N N N N N 18.776 17.610 12.739 -0.525 2.124  0.976  C20 A1IQ8 2  
A1IQ8 C22 C3  C  0 1 N N N N N N 15.797 19.136 9.980  -3.044 -2.570 -0.381 C22 A1IQ8 3  
A1IQ8 C18 C4  C  0 1 Y N N N N N 20.152 16.959 10.931 -0.286 3.869  2.603  C18 A1IQ8 4  
A1IQ8 C16 C5  C  0 1 Y N N N N N 21.215 17.627 12.973 1.647  2.621  1.910  C16 A1IQ8 5  
A1IQ8 C15 C6  C  0 1 Y N N N N N 19.937 17.819 13.495 0.854  1.867  1.053  C15 A1IQ8 6  
A1IQ8 C11 C7  C  0 1 Y N N N N N 18.259 18.158 19.621 4.964  2.042  -2.873 C11 A1IQ8 7  
A1IQ8 C3  C8  C  0 1 Y N N N N N 14.159 16.739 14.042 -4.525 2.108  -1.135 C3  A1IQ8 8  
A1IQ8 C8  C9  C  0 1 Y N N N N N 19.557 18.408 17.186 3.243  0.895  -1.029 C8  A1IQ8 9  
A1IQ8 C12 C10 C  0 1 Y N N N N N 18.826 19.372 19.258 5.396  0.984  -2.092 C12 A1IQ8 10 
A1IQ8 C1  C11 C  0 1 N N N N N N 12.121 16.822 12.596 -6.552 0.748  -1.622 C1  A1IQ8 11 
A1IQ8 C2  C12 C  0 1 Y N N N N N 13.561 17.150 12.862 -5.140 0.854  -1.206 C2  A1IQ8 12 
A1IQ8 C6  C13 C  0 1 Y N N N N N 17.668 17.925 13.583 -1.069 1.173  -0.003 C6  A1IQ8 13 
A1IQ8 C10 C14 C  0 1 Y N N N N N 18.332 17.066 18.782 3.677  2.529  -2.738 C10 A1IQ8 14 
A1IQ8 C9  C15 C  0 1 Y N N N N N 18.990 17.194 17.569 2.813  1.963  -1.821 C9  A1IQ8 15 
A1IQ8 C13 C16 C  0 1 Y N N N N N 19.476 19.515 18.035 4.544  0.405  -1.176 C13 A1IQ8 16 
A1IQ8 C14 C17 C  0 1 N N N N N N 20.101 20.836 17.677 5.017  -0.746 -0.326 C14 A1IQ8 17 
A1IQ8 C19 C18 C  0 1 Y N N N N N 18.888 17.183 11.411 -1.089 3.129  1.764  C19 A1IQ8 18 
A1IQ8 C21 C19 C  0 1 Y N N N N N 15.629 18.120 12.125 -3.096 -0.196 -0.495 C21 A1IQ8 19 
A1IQ8 C23 C20 C  0 1 Y N N N N N 16.445 20.318 9.321  -2.150 -3.684 0.099  C23 A1IQ8 20 
A1IQ8 C24 C21 C  0 1 Y N N N N N 17.735 20.235 8.834  -2.154 -4.046 1.433  C24 A1IQ8 21 
A1IQ8 C25 C22 C  0 1 Y N N N N N 18.325 21.314 8.200  -1.334 -5.067 1.875  C25 A1IQ8 22 
A1IQ8 C26 C23 C  0 1 Y N N N N N 17.605 22.475 8.044  -0.508 -5.727 0.981  C26 A1IQ8 23 
A1IQ8 C27 C24 C  0 1 Y N N N N N 16.313 22.580 8.503  -0.505 -5.363 -0.354 C27 A1IQ8 24 
A1IQ8 C28 C25 C  0 1 Y N N N N N 15.741 21.494 9.144  -1.329 -4.346 -0.795 C28 A1IQ8 25 
A1IQ8 C29 C26 C  0 1 Y N N N N N 14.302 17.827 11.893 -4.418 -0.298 -0.884 C29 A1IQ8 26 
A1IQ8 C4  C27 C  0 1 Y N N N N N 15.488 17.029 14.274 -3.208 2.209  -0.747 C4  A1IQ8 27 
A1IQ8 C5  C28 C  0 1 Y N N N N N 16.233 17.751 13.335 -2.485 1.062  -0.420 C5  A1IQ8 28 
A1IQ8 C7  C29 C  0 1 N N N N N N 20.257 18.485 15.871 2.329  0.287  -0.043 C7  A1IQ8 29 
A1IQ8 F1  F1  F  0 1 N N N N N N 21.402 20.863 17.942 6.343  -1.053 -0.654 F1  A1IQ8 30 
A1IQ8 F2  F2  F  0 1 N N N N N N 19.959 21.167 16.390 4.941  -0.391 1.025  F2  A1IQ8 31 
A1IQ8 F3  F3  F  0 1 N N N N N N 19.567 21.855 18.332 4.208  -1.863 -0.561 F3  A1IQ8 32 
A1IQ8 N1  N1  N  0 1 Y N N N N N 18.104 18.244 14.793 -0.074 0.441  -0.441 N1  A1IQ8 33 
A1IQ8 N2  N2  N  0 1 Y N N N N N 19.485 18.231 14.743 1.117  0.833  0.179  N2  A1IQ8 34 
A1IQ8 O1  O1  O  0 1 N N N N N N 11.568 16.014 13.385 -7.087 -0.341 -1.684 O1  A1IQ8 35 
A1IQ8 O2  O2  O  0 1 N N N N N N 11.594 17.317 11.570 -7.248 1.859  -1.933 O2  A1IQ8 36 
A1IQ8 O3  O3  O  0 1 N N N N N N 21.445 18.677 15.772 2.669  -0.706 0.570  O3  A1IQ8 37 
A1IQ8 O4  O4  O  0 1 N N N N N N 16.381 18.831 11.245 -2.391 -1.315 -0.182 O4  A1IQ8 38 
A1IQ8 CL1 CL1 CL 0 0 N N N N N N 19.063 15.809 16.518 1.199  2.580  -1.648 CL1 A1IQ8 39 
A1IQ8 CL2 CL2 CL 0 0 N N N N N N 20.310 16.393 9.291  -0.982 5.129  3.574  CL2 A1IQ8 40 
A1IQ8 CL3 CL3 CL 0 0 N N N N N N 18.335 23.829 7.218  0.522  -7.009 1.535  CL3 A1IQ8 41 
A1IQ8 H7  H1  H  0 1 N N N N N N 22.279 16.965 11.246 1.697  4.201  3.339  H7  A1IQ8 42 
A1IQ8 H10 H2  H  0 1 N N N N N N 15.904 18.262 9.321  -3.255 -2.705 -1.442 H10 A1IQ8 43 
A1IQ8 H9  H3  H  0 1 N N N N N N 14.729 19.355 10.127 -3.979 -2.587 0.180  H9  A1IQ8 44 
A1IQ8 H6  H4  H  0 1 N N N N N N 22.097 17.832 13.561 2.708  2.430  1.975  H6  A1IQ8 45 
A1IQ8 H4  H5  H  0 1 N N N N N N 17.755 18.068 20.572 5.636  2.491  -3.589 H4  A1IQ8 46 
A1IQ8 H1  H6  H  0 1 N N N N N N 13.587 16.193 14.778 -5.083 2.997  -1.388 H1  A1IQ8 47 
A1IQ8 H5  H7  H  0 1 N N N N N N 18.762 20.214 19.931 6.404  0.612  -2.200 H5  A1IQ8 48 
A1IQ8 H3  H8  H  0 1 N N N N N N 17.883 16.126 19.066 3.346  3.355  -3.352 H3  A1IQ8 49 
A1IQ8 H8  H9  H  0 1 N N N N N N 18.016 17.036 10.791 -2.149 3.331  1.709  H8  A1IQ8 50 
A1IQ8 H11 H10 H  0 1 N N N N N N 18.290 19.316 8.950  -2.798 -3.531 2.131  H11 A1IQ8 51 
A1IQ8 H12 H11 H  0 1 N N N N N N 19.338 21.245 7.832  -1.337 -5.350 2.917  H12 A1IQ8 52 
A1IQ8 H13 H12 H  0 1 N N N N N N 15.754 23.494 8.366  0.139  -5.878 -1.052 H13 A1IQ8 53 
A1IQ8 H14 H13 H  0 1 N N N N N N 14.728 21.567 9.512  -1.330 -4.065 -1.838 H14 A1IQ8 54 
A1IQ8 H15 H14 H  0 1 N N N N N N 13.837 18.121 10.963 -4.892 -1.266 -0.939 H15 A1IQ8 55 
A1IQ8 H2  H15 H  0 1 N N N N N N 15.957 16.696 15.188 -2.734 3.178  -0.697 H2  A1IQ8 56 
A1IQ8 H16 H16 H  0 1 N N N N N N 10.708 16.987 11.478 -8.170 1.739  -2.200 H16 A1IQ8 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 
A1IQ8 O1  C1  DOUB N N 1  
A1IQ8 C1  O2  SING N N 2  
A1IQ8 C1  C2  SING N N 3  
A1IQ8 C2  C3  DOUB Y N 4  
A1IQ8 C3  C4  SING Y N 5  
A1IQ8 C4  C5  DOUB Y N 6  
A1IQ8 C5  C6  SING N N 7  
A1IQ8 C6  N1  DOUB Y N 8  
A1IQ8 N1  N2  SING Y N 9  
A1IQ8 N2  C7  SING N N 10 
A1IQ8 C7  O3  DOUB N N 11 
A1IQ8 C7  C8  SING N N 12 
A1IQ8 C8  C9  DOUB Y N 13 
A1IQ8 C9  CL1 SING N N 14 
A1IQ8 C9  C10 SING Y N 15 
A1IQ8 C10 C11 DOUB Y N 16 
A1IQ8 C11 C12 SING Y N 17 
A1IQ8 C12 C13 DOUB Y N 18 
A1IQ8 C13 C14 SING N N 19 
A1IQ8 C14 F1  SING N N 20 
A1IQ8 C14 F2  SING N N 21 
A1IQ8 C14 F3  SING N N 22 
A1IQ8 N2  C15 SING Y N 23 
A1IQ8 C15 C16 DOUB Y N 24 
A1IQ8 C16 C17 SING Y N 25 
A1IQ8 C17 C18 DOUB Y N 26 
A1IQ8 C18 CL2 SING N N 27 
A1IQ8 C18 C19 SING Y N 28 
A1IQ8 C19 C20 DOUB Y N 29 
A1IQ8 C5  C21 SING Y N 30 
A1IQ8 C21 O4  SING N N 31 
A1IQ8 O4  C22 SING N N 32 
A1IQ8 C22 C23 SING N N 33 
A1IQ8 C23 C24 DOUB Y N 34 
A1IQ8 C24 C25 SING Y N 35 
A1IQ8 C25 C26 DOUB Y N 36 
A1IQ8 C26 CL3 SING N N 37 
A1IQ8 C26 C27 SING Y N 38 
A1IQ8 C27 C28 DOUB Y N 39 
A1IQ8 C21 C29 DOUB Y N 40 
A1IQ8 C2  C29 SING Y N 41 
A1IQ8 C6  C20 SING Y N 42 
A1IQ8 C23 C28 SING Y N 43 
A1IQ8 C8  C13 SING Y N 44 
A1IQ8 C15 C20 SING Y N 45 
A1IQ8 C17 H7  SING N N 46 
A1IQ8 C22 H10 SING N N 47 
A1IQ8 C22 H9  SING N N 48 
A1IQ8 C16 H6  SING N N 49 
A1IQ8 C11 H4  SING N N 50 
A1IQ8 C3  H1  SING N N 51 
A1IQ8 C12 H5  SING N N 52 
A1IQ8 C10 H3  SING N N 53 
A1IQ8 C19 H8  SING N N 54 
A1IQ8 C24 H11 SING N N 55 
A1IQ8 C25 H12 SING N N 56 
A1IQ8 C27 H13 SING N N 57 
A1IQ8 C28 H14 SING N N 58 
A1IQ8 C29 H15 SING N N 59 
A1IQ8 C4  H2  SING N N 60 
A1IQ8 O2  H16 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 
A1IQ8 InChI            InChI                1.06  "InChI=1S/C29H16Cl3F3N2O4/c30-17-7-4-15(5-8-17)14-41-24-12-16(28(39)40)6-10-19(24)26-20-13-18(31)9-11-23(20)37(36-26)27(38)25-21(29(33,34)35)2-1-3-22(25)32/h1-13H,14H2,(H,39,40)" 
A1IQ8 InChIKey         InChI                1.06  LYZOBUJCFNGCCW-UHFFFAOYSA-N                                                                                                                                                        
A1IQ8 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccc(Cl)cc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                     
A1IQ8 SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccc(Cl)cc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                     
A1IQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCc5ccc(cc5)Cl)C(=O)O)Cl)C(F)(F)F"                                                                                                   
A1IQ8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCc5ccc(cc5)Cl)C(=O)O)Cl)C(F)(F)F"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IQ8 
_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-[(4-chlorophenyl)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 
A1IQ8 "Create component" 2024-10-03 PDBE 
A1IQ8 "Initial release"  2025-10-15 RCSB 
# 
