data_A1IQI
# 
_chem_comp.id                                    A1IQI 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(4-methoxyphenyl)methoxy]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H19 Cl2 F3 N2 O5" 
_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                        615.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQI 
_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        9GX1 
_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 
A1IQI C10 C1  C  0 1 N N N N N N 12.008 17.269 12.807 6.564  0.518  1.627  C10 A1IQI 1  
A1IQI C11 C2  C  0 1 Y N N N N N 14.040 17.336 14.289 4.559  1.931  1.206  C11 A1IQI 2  
A1IQI C12 C3  C  0 1 Y N N N N N 15.381 17.605 14.474 3.246  2.072  0.819  C12 A1IQI 3  
A1IQI C13 C4  C  0 1 Y N N N N N 16.179 18.107 13.439 2.505  0.953  0.437  C13 A1IQI 4  
A1IQI C14 C5  C  0 1 Y N N N N N 17.610 18.270 13.742 1.093  1.108  0.020  C14 A1IQI 5  
A1IQI C15 C6  C  0 1 N N N N N N 20.179 19.139 16.055 -2.320 0.281  0.010  C15 A1IQI 6  
A1IQI C16 C7  C  0 1 Y N N N N N 19.535 19.223 17.408 -3.228 0.862  1.018  C16 A1IQI 7  
A1IQI C17 C8  C  0 1 Y N N N N N 18.837 18.109 17.882 -2.783 1.888  1.856  C17 A1IQI 8  
A1IQI C18 C9  C  0 1 Y N N N N N 18.208 18.115 19.115 -3.639 2.426  2.797  C18 A1IQI 9  
A1IQI C19 C10 C  0 1 Y N N N N N 18.280 19.232 19.906 -4.933 1.952  2.910  C19 A1IQI 10 
A1IQI C20 C11 C  0 1 Y N N N N N 18.977 20.340 19.477 -5.380 0.936  2.083  C20 A1IQI 11 
A1IQI C21 C12 C  0 1 Y N N N N N 19.598 20.366 18.232 -4.539 0.393  1.135  C21 A1IQI 12 
A1IQI C22 C13 C  0 1 N N N N N N 20.342 21.626 17.878 -5.031 -0.708 0.232  C22 A1IQI 13 
A1IQI C23 C14 C  0 1 Y N N N N N 19.892 18.165 13.734 -0.813 1.878  -1.013 C23 A1IQI 14 
A1IQI C24 C15 C  0 1 Y N N N N N 21.175 17.909 13.243 -1.588 2.681  -1.843 C24 A1IQI 15 
A1IQI C25 C16 C  0 1 Y N N N N N 21.294 17.342 11.990 -0.997 3.691  -2.570 C25 A1IQI 16 
A1IQI C26 C17 C  0 1 Y N N N N N 20.149 17.076 11.234 0.371  3.917  -2.482 C26 A1IQI 17 
A1IQI C27 C18 C  0 1 Y N N N N N 18.883 17.319 11.698 1.156  3.133  -1.665 C27 A1IQI 18 
A1IQI C28 C19 C  0 1 Y N N N N N 18.749 17.876 12.973 0.571  2.106  -0.923 C28 A1IQI 19 
A1IQI C29 C20 C  0 1 Y N N N N N 18.051 21.307 9.297  1.265  -4.445 0.564  C29 A1IQI 20 
A1IQI C30 C21 C  0 1 Y N N N N N 17.994 22.420 8.481  0.426  -5.432 0.082  C30 A1IQI 21 
A1IQI C1  C22 C  0 1 N N N N N N 18.050 24.684 7.039  -1.237 -7.373 -0.797 C1  A1IQI 22 
A1IQI C2  C23 C  0 1 Y N N N N N 16.847 23.190 8.457  0.420  -5.735 -1.271 C2  A1IQI 23 
A1IQI C3  C24 C  0 1 Y N N N N N 15.758 22.848 9.241  1.256  -5.047 -2.138 C3  A1IQI 24 
A1IQI C4  C25 C  0 1 Y N N N N N 15.832 21.735 10.061 2.092  -4.061 -1.652 C4  A1IQI 25 
A1IQI C5  C26 C  0 1 Y N N N N N 16.973 20.945 10.089 2.093  -3.757 -0.303 C5  A1IQI 26 
A1IQI C6  C27 C  0 1 N N N N N N 17.093 19.772 11.016 3.007  -2.681 0.225  C6  A1IQI 27 
A1IQI C7  C28 C  0 1 Y N N N N N 15.583 18.270 12.165 3.098  -0.316 0.447  C7  A1IQI 28 
A1IQI C8  C29 C  0 1 Y N N N N N 14.242 18.004 11.994 4.416  -0.457 0.835  C8  A1IQI 29 
A1IQI C9  C30 C  0 1 Y N N N N N 13.463 17.546 13.049 5.156  0.667  1.212  C9  A1IQI 30 
A1IQI F1  F1  F  0 1 N N N N N N 19.878 22.687 18.523 -6.364 -1.003 0.538  F1  A1IQI 31 
A1IQI F2  F2  F  0 1 N N N N N N 20.330 21.920 16.583 -4.939 -0.294 -1.101 F2  A1IQI 32 
A1IQI F3  F3  F  0 1 N N N N N N 21.602 21.604 18.290 -4.246 -1.851 0.419  F3  A1IQI 33 
A1IQI N1  N1  N  0 1 Y N N N N N 18.014 18.732 14.919 0.083  0.375  0.422  N1  A1IQI 34 
A1IQI N2  N2  N  0 1 Y N N N N N 19.415 18.705 14.932 -1.098 0.814  -0.184 N2  A1IQI 35 
A1IQI O1  O1  O  0 1 N N N N N N 16.819 24.282 7.634  -0.404 -6.706 -1.747 O1  A1IQI 36 
A1IQI O2  O2  O  0 1 N N N N N N 16.143 18.705 10.997 2.376  -1.406 0.079  O2  A1IQI 37 
A1IQI O3  O3  O  0 1 N N N N N N 11.390 16.563 13.644 7.080  -0.582 1.641  O3  A1IQI 38 
A1IQI O4  O4  O  0 1 N N N N N N 11.516 17.747 11.756 7.279  1.602  1.985  O4  A1IQI 39 
A1IQI O5  O5  O  0 1 N N N N N N 21.352 19.401 15.889 -2.675 -0.679 -0.646 O5  A1IQI 40 
A1IQI CL1 CL1 CL 0 0 N N N N N N 18.697 16.662 16.935 -1.158 2.483  1.715  CL1 A1IQI 41 
A1IQI CL2 CL2 CL 0 0 N N N N N N 20.300 16.382 9.639  1.095  5.195  -3.407 CL2 A1IQI 42 
A1IQI H9  H1  H  0 1 N N N N N N 13.444 16.963 15.109 5.131  2.798  1.501  H9  A1IQI 43 
A1IQI H10 H2  H  0 1 N N N N N N 15.826 17.424 15.441 2.788  3.051  0.811  H10 A1IQI 44 
A1IQI H11 H3  H  0 1 N N N N N N 17.664 17.245 19.452 -3.296 3.219  3.446  H11 A1IQI 45 
A1IQI H12 H4  H  0 1 N N N N N N 17.789 19.243 20.868 -5.598 2.376  3.648  H12 A1IQI 46 
A1IQI H13 H5  H  0 1 N N N N N N 19.043 21.206 20.120 -6.392 0.571  2.178  H13 A1IQI 47 
A1IQI H14 H6  H  0 1 N N N N N N 22.050 18.148 13.828 -2.652 2.512  -1.919 H14 A1IQI 48 
A1IQI H15 H7  H  0 1 N N N N N N 22.270 17.104 11.594 -1.602 4.312  -3.213 H15 A1IQI 49 
A1IQI H16 H8  H  0 1 N N N N N N 18.016 17.087 11.097 2.219  3.312  -1.600 H16 A1IQI 50 
A1IQI H17 H9  H  0 1 N N N N N N 18.950 20.709 9.318  1.270  -4.209 1.617  H17 A1IQI 51 
A1IQI H18 H10 H  0 1 N N N N N N 18.841 22.687 7.866  -0.223 -5.967 0.759  H18 A1IQI 52 
A1IQI H2  H11 H  0 1 N N N N N N 17.881 25.568 6.407  -1.843 -8.122 -1.308 H2  A1IQI 53 
A1IQI H1  H12 H  0 1 N N N N N N 18.775 24.931 7.828  -0.614 -7.860 -0.047 H1  A1IQI 54 
A1IQI H3  H13 H  0 1 N N N N N N 18.444 23.863 6.422  -1.890 -6.647 -0.313 H3  A1IQI 55 
A1IQI H4  H14 H  0 1 N N N N N N 14.858 23.445 9.213  1.253  -5.281 -3.193 H4  A1IQI 56 
A1IQI H5  H15 H  0 1 N N N N N N 14.991 21.478 10.687 2.743  -3.525 -2.326 H5  A1IQI 57 
A1IQI H7  H16 H  0 1 N N N N N N 18.074 19.317 10.816 3.214  -2.865 1.279  H7  A1IQI 58 
A1IQI H6  H17 H  0 1 N N N N N N 17.080 20.181 12.037 3.941  -2.690 -0.337 H6  A1IQI 59 
A1IQI H8  H18 H  0 1 N N N N N N 13.790 18.154 11.025 4.875  -1.434 0.844  H8  A1IQI 60 
A1IQI H19 H19 H  0 1 N N N N N N 10.603 17.493 11.689 8.199  1.455  2.245  H19 A1IQI 61 
# 
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 
A1IQI C1  O1  SING N N 1  
A1IQI O1  C2  SING N N 2  
A1IQI C2  C3  DOUB Y N 3  
A1IQI C3  C4  SING Y N 4  
A1IQI C4  C5  DOUB Y N 5  
A1IQI C5  C6  SING N N 6  
A1IQI C6  O2  SING N N 7  
A1IQI O2  C7  SING N N 8  
A1IQI C7  C8  DOUB Y N 9  
A1IQI C8  C9  SING Y N 10 
A1IQI C9  C10 SING N N 11 
A1IQI C10 O3  DOUB N N 12 
A1IQI C10 O4  SING N N 13 
A1IQI C9  C11 DOUB Y N 14 
A1IQI C11 C12 SING Y N 15 
A1IQI C12 C13 DOUB Y N 16 
A1IQI C13 C14 SING N N 17 
A1IQI C14 N1  DOUB Y N 18 
A1IQI N1  N2  SING Y N 19 
A1IQI N2  C15 SING N N 20 
A1IQI C15 O5  DOUB N N 21 
A1IQI C15 C16 SING N N 22 
A1IQI C16 C17 DOUB Y N 23 
A1IQI C17 CL1 SING N N 24 
A1IQI C17 C18 SING Y N 25 
A1IQI C18 C19 DOUB Y N 26 
A1IQI C19 C20 SING Y N 27 
A1IQI C20 C21 DOUB Y N 28 
A1IQI C21 C22 SING N N 29 
A1IQI C22 F1  SING N N 30 
A1IQI C22 F2  SING N N 31 
A1IQI C22 F3  SING N N 32 
A1IQI N2  C23 SING Y N 33 
A1IQI C23 C24 DOUB Y N 34 
A1IQI C24 C25 SING Y N 35 
A1IQI C25 C26 DOUB Y N 36 
A1IQI C26 CL2 SING N N 37 
A1IQI C26 C27 SING Y N 38 
A1IQI C27 C28 DOUB Y N 39 
A1IQI C5  C29 SING Y N 40 
A1IQI C29 C30 DOUB Y N 41 
A1IQI C2  C30 SING Y N 42 
A1IQI C7  C13 SING Y N 43 
A1IQI C14 C28 SING Y N 44 
A1IQI C16 C21 SING Y N 45 
A1IQI C23 C28 SING Y N 46 
A1IQI C11 H9  SING N N 47 
A1IQI C12 H10 SING N N 48 
A1IQI C18 H11 SING N N 49 
A1IQI C19 H12 SING N N 50 
A1IQI C20 H13 SING N N 51 
A1IQI C24 H14 SING N N 52 
A1IQI C25 H15 SING N N 53 
A1IQI C27 H16 SING N N 54 
A1IQI C29 H17 SING N N 55 
A1IQI C30 H18 SING N N 56 
A1IQI C1  H2  SING N N 57 
A1IQI C1  H1  SING N N 58 
A1IQI C1  H3  SING N N 59 
A1IQI C3  H4  SING N N 60 
A1IQI C4  H5  SING N N 61 
A1IQI C6  H7  SING N N 62 
A1IQI C6  H6  SING N N 63 
A1IQI C8  H8  SING N N 64 
A1IQI O4  H19 SING N N 65 
# 
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 
A1IQI InChI            InChI                1.06  "InChI=1S/C30H19Cl2F3N2O5/c1-41-19-9-5-16(6-10-19)15-42-25-13-17(29(39)40)7-11-20(25)27-21-14-18(31)8-12-24(21)37(36-27)28(38)26-22(30(33,34)35)3-2-4-23(26)32/h2-14H,15H2,1H3,(H,39,40)" 
A1IQI InChIKey         InChI                1.06  TYUBFLLEVHVXTC-UHFFFAOYSA-N                                                                                                                                                               
A1IQI SMILES_CANONICAL CACTVS               3.385 "COc1ccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)cc1"                                                                                                              
A1IQI SMILES           CACTVS               3.385 "COc1ccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)cc1"                                                                                                              
A1IQI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                              
A1IQI SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IQI 
_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-methoxyphenyl)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 
A1IQI "Create component" 2024-09-30 PDBE 
A1IQI "Initial release"  2025-10-08 RCSB 
# 
