data_A1IQ4
# 
_chem_comp.id                                    A1IQ4 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(3,5-dimethoxyphenyl)methoxy]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H21 Cl2 F3 N2 O6" 
_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                        645.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQ4 
_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        9GZB 
_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 
A1IQ4 C4  C1  C  0 1 Y N N N N N 16.057 21.344 9.723  -1.603 -3.671 -0.083 C4  A1IQ4 1  
A1IQ4 C14 C2  C  0 1 N N N N N N 19.938 19.553 16.056 2.266  0.830  -0.091 C14 A1IQ4 2  
A1IQ4 C5  C3  C  0 1 N N N N N N 15.206 20.281 10.360 -2.661 -2.698 0.369  C5  A1IQ4 3  
A1IQ4 C6  C4  C  0 1 Y N N N N N 15.358 18.897 12.288 -3.005 -0.357 0.589  C6  A1IQ4 4  
A1IQ4 C11 C5  C  0 1 Y N N N N N 15.191 17.816 14.429 -3.477 2.013  0.745  C11 A1IQ4 5  
A1IQ4 C7  C6  C  0 1 Y N N N N N 14.012 18.680 12.086 -4.290 -0.639 1.011  C7  A1IQ4 6  
A1IQ4 C8  C7  C  0 1 Y N N N N N 13.252 18.014 13.039 -5.174 0.403  1.300  C8  A1IQ4 7  
A1IQ4 C9  C8  C  0 1 N N N N N N 11.794 17.776 12.763 -6.547 0.103  1.750  C9  A1IQ4 8  
A1IQ4 C10 C9  C  0 1 Y N N N N N 13.848 17.581 14.211 -4.757 1.731  1.164  C10 A1IQ4 9  
A1IQ4 C12 C10 C  0 1 Y N N N N N 15.968 18.507 13.493 -2.592 0.975  0.453  C12 A1IQ4 10 
A1IQ4 C13 C11 C  0 1 Y N N N N N 17.405 18.679 13.757 -1.216 1.281  0.003  C13 A1IQ4 11 
A1IQ4 N1  N1  N  0 1 Y N N N N N 17.803 19.112 14.944 -0.123 0.663  0.380  N1  A1IQ4 12 
A1IQ4 N2  N2  N  0 1 Y N N N N N 19.187 19.146 14.936 0.988  1.226  -0.255 N2  A1IQ4 13 
A1IQ4 C3  C12 C  0 1 Y N N N N N 17.380 21.062 9.452  -1.566 -4.088 -1.399 C3  A1IQ4 14 
A1IQ4 C1  C13 C  0 1 N N N N N N 19.877 20.329 8.853  0.474  -6.317 -3.473 C1  A1IQ4 15 
A1IQ4 C15 C14 C  0 1 Y N N N N N 19.293 19.559 17.402 3.073  1.378  1.017  C15 A1IQ4 16 
A1IQ4 C16 C15 C  0 1 Y N N N N N 18.696 18.385 17.855 2.489  2.237  1.952  C16 A1IQ4 17 
A1IQ4 C17 C16 C  0 1 Y N N N N N 18.072 18.328 19.090 3.251  2.746  2.986  C17 A1IQ4 18 
A1IQ4 C18 C17 C  0 1 Y N N N N N 18.047 19.451 19.883 4.587  2.407  3.096  C18 A1IQ4 19 
A1IQ4 C19 C18 C  0 1 Y N N N N N 18.641 20.623 19.458 5.171  1.556  2.173  C19 A1IQ4 20 
A1IQ4 C2  C19 C  0 1 Y N N N N N 18.185 22.019 8.869  -0.592 -4.984 -1.818 C2  A1IQ4 21 
A1IQ4 C20 C20 C  0 1 Y N N N N N 19.261 20.703 18.215 4.422  1.036  1.139  C20 A1IQ4 22 
A1IQ4 C21 C21 C  0 1 N N N N N N 19.908 22.007 17.828 5.058  0.105  0.140  C21 A1IQ4 23 
A1IQ4 C22 C22 C  0 1 Y N N N N N 19.681 18.657 13.730 0.570  2.252  -1.076 C22 A1IQ4 24 
A1IQ4 C23 C23 C  0 1 Y N N N N N 20.977 18.471 13.252 1.233  3.133  -1.923 C23 A1IQ4 25 
A1IQ4 C24 C24 C  0 1 Y N N N N N 21.130 17.942 11.992 0.518  4.074  -2.631 C24 A1IQ4 26 
A1IQ4 C25 C25 C  0 1 Y N N N N N 20.005 17.639 11.222 -0.863 4.153  -2.507 C25 A1IQ4 27 
A1IQ4 C26 C26 C  0 1 Y N N N N N 18.717 17.836 11.667 -1.538 3.289  -1.673 C26 A1IQ4 28 
A1IQ4 C27 C27 C  0 1 Y N N N N N 18.549 18.351 12.958 -0.828 2.326  -0.954 C27 A1IQ4 29 
A1IQ4 C28 C28 C  0 1 Y N N N N N 15.544 22.595 9.435  -0.667 -4.140 0.819  C28 A1IQ4 30 
A1IQ4 C29 C29 C  0 1 Y N N N N N 16.359 23.559 8.869  0.310  -5.035 0.406  C29 A1IQ4 31 
A1IQ4 C30 C30 C  0 1 N N N N N N 14.423 24.955 8.751  2.206  -6.414 0.798  C30 A1IQ4 32 
A1IQ4 C31 C31 C  0 1 Y N N N N N 17.687 23.283 8.577  0.345  -5.460 -0.914 C31 A1IQ4 33 
A1IQ4 F1  F1  F  0 1 N N N N N N 19.971 22.216 16.525 6.405  -0.084 0.470  F1  A1IQ4 34 
A1IQ4 F2  F2  F  0 1 N N N N N N 21.150 22.116 18.284 4.395  -1.127 0.161  F2  A1IQ4 35 
A1IQ4 F3  F3  F  0 1 N N N N N N 19.270 23.061 18.304 4.966  0.662  -1.141 F3  A1IQ4 36 
A1IQ4 O1  O1  O  0 1 N N N N N N 19.487 21.681 8.623  -0.557 -5.394 -3.113 O1  A1IQ4 37 
A1IQ4 O2  O2  O  0 1 N N N N N N 16.017 19.593 11.325 -2.142 -1.368 0.312  O2  A1IQ4 38 
A1IQ4 O3  O3  O  0 1 N N N N N N 11.289 18.436 11.819 -6.909 -1.050 1.869  O3  A1IQ4 39 
A1IQ4 O4  O4  O  0 1 N N N N N N 11.181 16.929 13.464 -7.399 1.109  2.030  O4  A1IQ4 40 
A1IQ4 O5  O5  O  0 1 N N N N N N 21.095 19.869 15.908 2.754  0.020  -0.855 O5  A1IQ4 41 
A1IQ4 O6  O6  O  0 1 N N N N N N 15.831 24.787 8.581  1.230  -5.495 1.293  O6  A1IQ4 42 
A1IQ4 CL1 CL1 CL 0 0 N N N N N N 18.703 16.948 16.876 0.812  2.664  1.815  CL1 A1IQ4 43 
A1IQ4 CL2 CL2 CL 0 0 N N N N N N 20.249 16.980 9.624  -1.743 5.347  -3.408 CL2 A1IQ4 44 
A1IQ4 H5  H1  H  0 1 N N N N N N 14.341 20.742 10.859 -3.530 -2.777 -0.285 H5  A1IQ4 45 
A1IQ4 H6  H2  H  0 1 N N N N N N 14.854 19.574 9.594  -2.955 -2.930 1.393  H6  A1IQ4 46 
A1IQ4 H9  H3  H  0 1 N N N N N N 15.650 17.460 15.339 -3.158 3.040  0.640  H9  A1IQ4 47 
A1IQ4 H7  H4  H  0 1 N N N N N N 13.544 19.031 11.178 -4.611 -1.665 1.116  H7  A1IQ4 48 
A1IQ4 H8  H5  H  0 1 N N N N N N 13.263 17.060 14.954 -5.441 2.536  1.388  H8  A1IQ4 49 
A1IQ4 H4  H6  H  0 1 N N N N N N 17.786 20.091 9.696  -2.296 -3.718 -2.103 H4  A1IQ4 50 
A1IQ4 H3  H7  H  0 1 N N N N N N 20.944 20.209 8.613  0.388  -6.562 -4.532 H3  A1IQ4 51 
A1IQ4 H1  H8  H  0 1 N N N N N N 19.708 20.073 9.909  1.447  -5.866 -3.282 H1  A1IQ4 52 
A1IQ4 H2  H9  H  0 1 N N N N N N 19.280 19.662 8.214  0.371  -7.226 -2.881 H2  A1IQ4 53 
A1IQ4 H10 H10 H  0 1 N N N N N N 17.610 17.412 19.427 2.802  3.410  3.710  H10 A1IQ4 54 
A1IQ4 H11 H11 H  0 1 N N N N N N 17.559 19.416 20.846 5.178  2.807  3.907  H11 A1IQ4 55 
A1IQ4 H12 H12 H  0 1 N N N N N N 18.624 21.491 20.100 6.215  1.296  2.266  H12 A1IQ4 56 
A1IQ4 H13 H13 H  0 1 N N N N N N 21.835 18.734 13.853 2.307  3.080  -2.025 H13 A1IQ4 57 
A1IQ4 H14 H14 H  0 1 N N N N N N 22.119 17.761 11.598 1.037  4.757  -3.288 H14 A1IQ4 58 
A1IQ4 H15 H15 H  0 1 N N N N N N 17.867 17.602 11.043 -2.612 3.354  -1.579 H15 A1IQ4 59 
A1IQ4 H16 H16 H  0 1 N N N N N N 14.510 22.819 9.651  -0.695 -3.809 1.847  H16 A1IQ4 60 
A1IQ4 H19 H17 H  0 1 N N N N N N 14.141 25.984 8.484  1.706  -7.301 0.409  H19 A1IQ4 61 
A1IQ4 H18 H18 H  0 1 N N N N N N 13.888 24.248 8.100  2.779  -5.941 0.000  H18 A1IQ4 62 
A1IQ4 H17 H19 H  0 1 N N N N N N 14.155 24.762 9.800  2.878  -6.701 1.606  H17 A1IQ4 63 
A1IQ4 H20 H20 H  0 1 N N N N N N 18.321 24.035 8.132  1.104  -6.156 -1.237 H20 A1IQ4 64 
A1IQ4 H21 H21 H  0 1 N N N N N N 10.280 16.866 13.170 -8.288 0.863  2.321  H21 A1IQ4 65 
# 
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 
A1IQ4 C1  O1  SING N N 1  
A1IQ4 O1  C2  SING N N 2  
A1IQ4 C2  C3  DOUB Y N 3  
A1IQ4 C3  C4  SING Y N 4  
A1IQ4 C4  C5  SING N N 5  
A1IQ4 C5  O2  SING N N 6  
A1IQ4 O2  C6  SING N N 7  
A1IQ4 C6  C7  DOUB Y N 8  
A1IQ4 C7  C8  SING Y N 9  
A1IQ4 C8  C9  SING N N 10 
A1IQ4 C9  O3  DOUB N N 11 
A1IQ4 C9  O4  SING N N 12 
A1IQ4 C8  C10 DOUB Y N 13 
A1IQ4 C10 C11 SING Y N 14 
A1IQ4 C11 C12 DOUB Y N 15 
A1IQ4 C12 C13 SING N N 16 
A1IQ4 C13 N1  DOUB Y N 17 
A1IQ4 N1  N2  SING Y N 18 
A1IQ4 N2  C14 SING N N 19 
A1IQ4 C14 O5  DOUB N N 20 
A1IQ4 C14 C15 SING N N 21 
A1IQ4 C15 C16 DOUB Y N 22 
A1IQ4 C16 CL1 SING N N 23 
A1IQ4 C16 C17 SING Y N 24 
A1IQ4 C17 C18 DOUB Y N 25 
A1IQ4 C18 C19 SING Y N 26 
A1IQ4 C19 C20 DOUB Y N 27 
A1IQ4 C20 C21 SING N N 28 
A1IQ4 C21 F1  SING N N 29 
A1IQ4 C21 F2  SING N N 30 
A1IQ4 C21 F3  SING N N 31 
A1IQ4 N2  C22 SING Y N 32 
A1IQ4 C22 C23 DOUB Y N 33 
A1IQ4 C23 C24 SING Y N 34 
A1IQ4 C24 C25 DOUB Y N 35 
A1IQ4 C25 CL2 SING N N 36 
A1IQ4 C25 C26 SING Y N 37 
A1IQ4 C26 C27 DOUB Y N 38 
A1IQ4 C4  C28 DOUB Y N 39 
A1IQ4 C28 C29 SING Y N 40 
A1IQ4 C29 O6  SING N N 41 
A1IQ4 O6  C30 SING N N 42 
A1IQ4 C29 C31 DOUB Y N 43 
A1IQ4 C2  C31 SING Y N 44 
A1IQ4 C6  C12 SING Y N 45 
A1IQ4 C13 C27 SING Y N 46 
A1IQ4 C15 C20 SING Y N 47 
A1IQ4 C22 C27 SING Y N 48 
A1IQ4 C5  H5  SING N N 49 
A1IQ4 C5  H6  SING N N 50 
A1IQ4 C11 H9  SING N N 51 
A1IQ4 C7  H7  SING N N 52 
A1IQ4 C10 H8  SING N N 53 
A1IQ4 C3  H4  SING N N 54 
A1IQ4 C1  H3  SING N N 55 
A1IQ4 C1  H1  SING N N 56 
A1IQ4 C1  H2  SING N N 57 
A1IQ4 C17 H10 SING N N 58 
A1IQ4 C18 H11 SING N N 59 
A1IQ4 C19 H12 SING N N 60 
A1IQ4 C23 H13 SING N N 61 
A1IQ4 C24 H14 SING N N 62 
A1IQ4 C26 H15 SING N N 63 
A1IQ4 C28 H16 SING N N 64 
A1IQ4 C30 H19 SING N N 65 
A1IQ4 C30 H18 SING N N 66 
A1IQ4 C30 H17 SING N N 67 
A1IQ4 C31 H20 SING N N 68 
A1IQ4 O4  H21 SING N N 69 
# 
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 
A1IQ4 InChI            InChI                1.06  "InChI=1S/C31H21Cl2F3N2O6/c1-42-19-10-16(11-20(14-19)43-2)15-44-26-12-17(30(40)41)6-8-21(26)28-22-13-18(32)7-9-25(22)38(37-28)29(39)27-23(31(34,35)36)4-3-5-24(27)33/h3-14H,15H2,1-2H3,(H,40,41)" 
A1IQ4 InChIKey         InChI                1.06  ZUHUFQZHXZCZKV-UHFFFAOYSA-N                                                                                                                                                                       
A1IQ4 SMILES_CANONICAL CACTVS               3.385 "COc1cc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)cc(OC)c1"                                                                                                                  
A1IQ4 SMILES           CACTVS               3.385 "COc1cc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)cc(OC)c1"                                                                                                                  
A1IQ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1)OC)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                                  
A1IQ4 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1)OC)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IQ4 
_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-[(3,5-dimethoxyphenyl)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 
A1IQ4 "Create component" 2024-10-03 PDBE 
A1IQ4 "Initial release"  2025-10-15 RCSB 
# 
