data_A1IQF
# 
_chem_comp.id                                    A1IQF 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(2-phenylethoxy)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H19 Cl2 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                        599.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQF 
_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        9GXD 
_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 
A1IQF C10 C1  C  0 1 Y N N N N N 18.190 17.541 19.110 -4.623 -0.013 2.752  C10 A1IQF 1  
A1IQF C5  C2  C  0 1 Y N N N N N 16.371 17.979 13.470 1.491  1.715  0.493  C5  A1IQF 2  
A1IQF C2  C3  C  0 1 Y N N N N N 13.708 17.532 12.819 3.983  2.591  1.350  C2  A1IQF 3  
A1IQF C1  C4  C  0 1 N N N N N N 12.267 17.283 12.474 5.306  3.060  1.806  C1  A1IQF 4  
A1IQF C4  C5  C  0 1 Y N N N N N 15.499 17.418 14.404 1.642  3.007  0.998  C4  A1IQF 5  
A1IQF C8  C6  C  0 1 Y N N N N N 19.504 18.830 17.542 -3.565 -1.030 0.848  C8  A1IQF 6  
A1IQF C7  C7  C  0 1 N N N N N N 20.231 18.883 16.239 -2.500 -1.031 -0.175 C7  A1IQF 7  
A1IQF C11 C8  C  0 1 Y N N N N N 18.121 18.636 19.942 -5.568 -1.023 2.762  C11 A1IQF 8  
A1IQF C12 C9  C  0 1 Y N N N N N 18.739 19.823 19.597 -5.516 -2.037 1.821  C12 A1IQF 9  
A1IQF C13 C10 C  0 1 Y N N N N N 19.426 19.945 18.395 -4.522 -2.047 0.866  C13 A1IQF 10 
A1IQF C14 C11 C  0 1 N N N N N N 20.098 21.259 18.090 -4.466 -3.155 -0.154 C14 A1IQF 11 
A1IQF C15 C12 C  0 1 Y N N N N N 20.069 18.023 13.862 -1.898 1.171  -0.985 C15 A1IQF 12 
A1IQF C16 C13 C  0 1 Y N N N N N 21.367 17.787 13.400 -2.963 1.613  -1.763 C16 A1IQF 13 
A1IQF C17 C14 C  0 1 Y N N N N N 21.524 17.270 12.130 -2.906 2.851  -2.365 C17 A1IQF 14 
A1IQF C18 C15 C  0 1 Y N N N N N 20.398 17.022 11.343 -1.792 3.665  -2.203 C18 A1IQF 15 
A1IQF C19 C16 C  0 1 Y N N N N N 19.118 17.260 11.772 -0.728 3.246  -1.436 C19 A1IQF 16 
A1IQF C20 C17 C  0 1 Y N N N N N 18.946 17.762 13.063 -0.768 1.992  -0.825 C20 A1IQF 17 
A1IQF C21 C18 C  0 1 Y N N N N N 15.902 18.269 12.174 2.596  0.857  0.424  C21 A1IQF 18 
A1IQF C22 C19 C  0 1 N N N N N N 16.542 19.176 9.973  3.638  -1.184 -0.210 C22 A1IQF 19 
A1IQF C23 C20 C  0 1 N N N N N N 15.583 20.334 9.996  3.293  -2.517 -0.877 C23 A1IQF 20 
A1IQF C24 C21 C  0 1 Y N N N N N 16.084 21.660 9.482  4.522  -3.388 -0.924 C24 A1IQF 21 
A1IQF C25 C22 C  0 1 Y N N N N N 17.326 21.764 8.866  5.374  -3.323 -2.011 C25 A1IQF 22 
A1IQF C26 C23 C  0 1 Y N N N N N 17.771 22.986 8.389  6.503  -4.118 -2.052 C26 A1IQF 23 
A1IQF C27 C24 C  0 1 Y N N N N N 16.982 24.108 8.516  6.782  -4.978 -1.006 C27 A1IQF 24 
A1IQF C28 C25 C  0 1 Y N N N N N 15.744 24.018 9.112  5.930  -5.042 0.081  C28 A1IQF 25 
A1IQF C29 C26 C  0 1 Y N N N N N 15.292 22.799 9.587  4.800  -4.248 0.122  C29 A1IQF 26 
A1IQF C3  C27 C  0 1 Y N N N N N 14.177 17.207 14.080 2.876  3.442  1.423  C3  A1IQF 27 
A1IQF C30 C28 C  0 1 Y N N N N N 14.574 18.056 11.863 3.835  1.294  0.851  C30 A1IQF 28 
A1IQF C6  C29 C  0 1 Y N N N N N 17.790 18.120 13.822 0.163  1.249  0.036  C6  A1IQF 29 
A1IQF C9  C30 C  0 1 Y N N N N N 18.883 17.638 17.917 -3.625 -0.006 1.798  C9  A1IQF 30 
A1IQF F1  F1  F  0 1 N N N N N N 19.635 22.264 18.824 -3.249 -3.836 -0.036 F1  A1IQF 31 
A1IQF F2  F2  F  0 1 N N N N N N 21.394 21.240 18.367 -5.521 -4.046 0.067  F2  A1IQF 32 
A1IQF F3  F3  F  0 1 N N N N N N 19.988 21.634 16.820 -4.574 -2.612 -1.439 F3  A1IQF 33 
A1IQF N1  N1  N  0 1 Y N N N N N 18.159 18.528 15.025 -0.395 0.099  0.325  N1  A1IQF 34 
A1IQF N2  N2  N  0 1 Y N N N N N 19.553 18.505 15.065 -1.658 0.016  -0.272 N2  A1IQF 35 
A1IQF O1  O1  O  0 1 N N N N N N 11.814 17.790 11.417 6.267  2.320  1.743  O1  A1IQF 36 
A1IQF O2  O2  O  0 1 N N N N N N 11.612 16.557 13.265 5.447  4.308  2.293  O2  A1IQF 37 
A1IQF O3  O3  O  0 1 N N N N N N 21.377 19.250 16.163 -2.384 -1.976 -0.929 O3  A1IQF 38 
A1IQF O4  O4  O  0 1 N N N N N N 16.840 18.810 11.334 2.450  -0.403 -0.062 O4  A1IQF 39 
A1IQF CL1 CL1 CL 0 0 N N N N N N 18.956 16.219 16.909 -2.441 1.263  1.786  CL1 A1IQF 40 
A1IQF CL2 CL2 CL 0 0 N N N N N N 20.589 16.365 9.740  -1.745 5.224  -2.965 CL2 A1IQF 41 
A1IQF H1  H1  H  0 1 N N N N N N 17.708 16.615 19.386 -4.670 0.775  3.489  H1  A1IQF 42 
A1IQF H2  H2  H  0 1 N N N N N N 15.862 17.148 15.385 0.788  3.667  1.055  H2  A1IQF 43 
A1IQF H3  H3  H  0 1 N N N N N N 17.579 18.567 20.873 -6.349 -1.021 3.508  H3  A1IQF 44 
A1IQF H4  H4  H  0 1 N N N N N N 18.687 20.666 20.270 -6.257 -2.823 1.836  H4  A1IQF 45 
A1IQF H5  H5  H  0 1 N N N N N N 22.224 18.003 14.020 -3.832 0.987  -1.896 H5  A1IQF 46 
A1IQF H6  H6  H  0 1 N N N N N N 22.512 17.059 11.748 -3.734 3.191  -2.969 H6  A1IQF 47 
A1IQF H7  H7  H  0 1 N N N N N N 18.270 17.065 11.132 0.136  3.882  -1.313 H7  A1IQF 48 
A1IQF H8  H8  H  0 1 N N N N N N 16.084 18.324 9.450  4.075  -1.370 0.771  H8  A1IQF 49 
A1IQF H9  H9  H  0 1 N N N N N N 17.467 19.469 9.455  4.353  -0.642 -0.829 H9  A1IQF 50 
A1IQF H10 H10 H  0 1 N N N N N N 15.269 20.482 11.040 2.513  -3.019 -0.304 H10 A1IQF 51 
A1IQF H11 H11 H  0 1 N N N N N N 14.711 20.052 9.387  2.938  -2.334 -1.892 H11 A1IQF 52 
A1IQF H12 H12 H  0 1 N N N N N N 17.947 20.887 8.759  5.156  -2.651 -2.828 H12 A1IQF 53 
A1IQF H13 H13 H  0 1 N N N N N N 18.739 23.059 7.916  7.169  -4.068 -2.901 H13 A1IQF 54 
A1IQF H14 H14 H  0 1 N N N N N N 17.335 25.060 8.147  7.664  -5.600 -1.038 H14 A1IQF 55 
A1IQF H15 H15 H  0 1 N N N N N N 15.126 24.898 9.209  6.147  -5.714 0.898  H15 A1IQF 56 
A1IQF H16 H16 H  0 1 N N N N N N 14.315 22.731 10.043 4.136  -4.295 0.973  H16 A1IQF 57 
A1IQF H17 H17 H  0 1 N N N N N N 13.504 16.786 14.813 2.991  4.444  1.809  H17 A1IQF 58 
A1IQF H18 H18 H  0 1 N N N N N N 14.206 18.296 10.876 4.689  0.635  0.799  H18 A1IQF 59 
A1IQF H19 H19 H  0 1 N N N N N N 10.726 16.453 12.940 6.332  4.570  2.579  H19 A1IQF 60 
# 
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 
A1IQF C26 C27 DOUB Y N 1  
A1IQF C26 C25 SING Y N 2  
A1IQF C27 C28 SING Y N 3  
A1IQF C25 C24 DOUB Y N 4  
A1IQF C28 C29 DOUB Y N 5  
A1IQF C24 C29 SING Y N 6  
A1IQF C24 C23 SING N N 7  
A1IQF CL2 C18 SING N N 8  
A1IQF C22 C23 SING N N 9  
A1IQF C22 O4  SING N N 10 
A1IQF O4  C21 SING N N 11 
A1IQF C18 C19 DOUB Y N 12 
A1IQF C18 C17 SING Y N 13 
A1IQF O1  C1  DOUB N N 14 
A1IQF C19 C20 SING Y N 15 
A1IQF C30 C21 DOUB Y N 16 
A1IQF C30 C2  SING Y N 17 
A1IQF C17 C16 DOUB Y N 18 
A1IQF C21 C5  SING Y N 19 
A1IQF C1  C2  SING N N 20 
A1IQF C1  O2  SING N N 21 
A1IQF C2  C3  DOUB Y N 22 
A1IQF C20 C6  SING Y N 23 
A1IQF C20 C15 DOUB Y N 24 
A1IQF C16 C15 SING Y N 25 
A1IQF C5  C6  SING N N 26 
A1IQF C5  C4  DOUB Y N 27 
A1IQF C6  N1  DOUB Y N 28 
A1IQF C15 N2  SING Y N 29 
A1IQF C3  C4  SING Y N 30 
A1IQF N1  N2  SING Y N 31 
A1IQF N2  C7  SING N N 32 
A1IQF O3  C7  DOUB N N 33 
A1IQF C7  C8  SING N N 34 
A1IQF F3  C14 SING N N 35 
A1IQF CL1 C9  SING N N 36 
A1IQF C8  C9  DOUB Y N 37 
A1IQF C8  C13 SING Y N 38 
A1IQF C9  C10 SING Y N 39 
A1IQF C14 F2  SING N N 40 
A1IQF C14 C13 SING N N 41 
A1IQF C14 F1  SING N N 42 
A1IQF C13 C12 DOUB Y N 43 
A1IQF C10 C11 DOUB Y N 44 
A1IQF C12 C11 SING Y N 45 
A1IQF C10 H1  SING N N 46 
A1IQF C4  H2  SING N N 47 
A1IQF C11 H3  SING N N 48 
A1IQF C12 H4  SING N N 49 
A1IQF C16 H5  SING N N 50 
A1IQF C17 H6  SING N N 51 
A1IQF C19 H7  SING N N 52 
A1IQF C22 H8  SING N N 53 
A1IQF C22 H9  SING N N 54 
A1IQF C23 H10 SING N N 55 
A1IQF C23 H11 SING N N 56 
A1IQF C25 H12 SING N N 57 
A1IQF C26 H13 SING N N 58 
A1IQF C27 H14 SING N N 59 
A1IQF C28 H15 SING N N 60 
A1IQF C29 H16 SING N N 61 
A1IQF C3  H17 SING N N 62 
A1IQF C30 H18 SING N N 63 
A1IQF O2  H19 SING N N 64 
# 
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 
A1IQF InChI            InChI                1.06  "InChI=1S/C30H19Cl2F3N2O4/c31-19-10-12-24-21(16-19)27(36-37(24)28(38)26-22(30(33,34)35)7-4-8-23(26)32)20-11-9-18(29(39)40)15-25(20)41-14-13-17-5-2-1-3-6-17/h1-12,15-16H,13-14H2,(H,39,40)" 
A1IQF InChIKey         InChI                1.06  KHGMDCDDFDJGPZ-UHFFFAOYSA-N                                                                                                                                                                 
A1IQF SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                                 
A1IQF SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                                 
A1IQF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCOc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                                 
A1IQF SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCOc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IQF 
_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-(2-phenylethoxy)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 
A1IQF "Create component" 2024-09-30 PDBE 
A1IQF "Initial release"  2025-10-08 RCSB 
# 
