data_A1IQG
# 
_chem_comp.id                                    A1IQG 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(4-methylphenyl)methoxy]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                     A1IQG 
_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        9GX0 
_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 
A1IQG C12 C1  C  0 1 Y N N N N N -31.611 17.212 14.307 -3.082 2.076  -0.831 C12 A1IQG 1  
A1IQG C7  C2  C  0 1 Y N N N N N -31.192 18.339 12.216 -3.080 -0.324 -0.504 C7  A1IQG 2  
A1IQG C3  C3  C  0 1 Y N N N N N -28.459 21.646 8.230  -1.605 -5.119 2.294  C3  A1IQG 3  
A1IQG C1  C4  C  0 1 N N N N N N -28.521 24.076 7.559  0.048  -6.971 1.970  C1  A1IQG 4  
A1IQG O4  O1  O  0 1 N N N N N N -27.190 17.239 17.203 2.648  -1.057 0.627  O4  A1IQG 5  
A1IQG C8  C5  C  0 1 Y N N N N N -32.513 18.151 11.865 -4.402 -0.378 -0.903 C8  A1IQG 6  
A1IQG C9  C6  C  0 1 Y N N N N N -33.382 17.490 12.732 -5.065 0.793  -1.279 C9  A1IQG 7  
A1IQG C10 C7  C  0 1 N N N N N N -34.812 17.278 12.335 -6.477 0.736  -1.705 C10 A1IQG 8  
A1IQG C2  C8  C  0 1 Y N N N N N -29.125 22.861 8.223  -0.802 -5.847 1.436  C2  A1IQG 9  
A1IQG C6  C9  C  0 1 N N N N N N -30.875 19.383 10.083 -3.209 -2.659 -0.077 C6  A1IQG 10 
A1IQG C11 C10 C  0 1 Y N N N N N -32.926 17.017 13.948 -4.397 2.020  -1.234 C11 A1IQG 11 
A1IQG C13 C11 C  0 1 Y N N N N N -30.740 17.924 13.480 -2.412 0.907  -0.466 C13 A1IQG 12 
A1IQG C14 C12 C  0 1 Y N N N N N -29.332 17.984 13.874 -0.997 0.968  -0.039 C14 A1IQG 13 
A1IQG C15 C13 C  0 1 N N N N N N -27.132 18.254 16.545 2.359  -0.069 -0.018 C15 A1IQG 14 
A1IQG C16 C14 C  0 1 Y N N N N N -26.737 19.555 17.186 3.308  0.468  -1.012 C16 A1IQG 15 
A1IQG C17 C15 C  0 1 Y N N N N N -27.326 19.937 18.394 2.931  1.528  -1.843 C17 A1IQG 16 
A1IQG C18 C16 C  0 1 Y N N N N N -26.995 21.125 19.024 3.825  2.025  -2.771 C18 A1IQG 17 
A1IQG C19 C17 C  0 1 Y N N N N N -26.060 21.954 18.461 5.090  1.477  -2.879 C19 A1IQG 18 
A1IQG C20 C18 C  0 1 Y N N N N N -25.453 21.602 17.275 5.470  0.428  -2.059 C20 A1IQG 19 
A1IQG C21 C19 C  0 1 Y N N N N N -25.780 20.413 16.630 4.590  -0.075 -1.124 C21 A1IQG 20 
A1IQG C22 C20 C  0 1 N N N N N N -25.064 20.068 15.360 5.008  -1.213 -0.229 C22 A1IQG 21 
A1IQG C23 C21 C  0 1 Y N N N N N -27.075 17.730 13.954 0.946  1.606  1.017  C23 A1IQG 22 
A1IQG C24 C22 C  0 1 Y N N N N N -25.787 17.482 13.465 1.764  2.349  1.862  C24 A1IQG 23 
A1IQG C25 C23 C  0 1 Y N N N N N -25.627 17.158 12.132 1.231  3.384  2.597  C25 A1IQG 24 
A1IQG C26 C24 C  0 1 Y N N N N N -26.741 17.107 11.288 -0.119 3.696  2.504  C26 A1IQG 25 
A1IQG C27 C25 C  0 1 Y N N N N N -28.012 17.357 11.740 -0.946 2.973  1.672  C27 A1IQG 26 
A1IQG C28 C26 C  0 1 Y N N N N N -28.182 17.669 13.094 -0.421 1.921  0.921  C28 A1IQG 27 
A1IQG C29 C27 C  0 1 Y N N N N N -30.923 21.805 9.431  -1.561 -4.514 -0.403 C29 A1IQG 28 
A1IQG C30 C28 C  0 1 Y N N N N N -30.362 22.921 8.834  -0.780 -5.545 0.087  C30 A1IQG 29 
A1IQG C4  C29 C  0 1 Y N N N N N -29.008 20.524 8.830  -2.384 -4.088 1.804  C4  A1IQG 30 
A1IQG C5  C30 C  0 1 Y N N N N N -30.247 20.593 9.449  -2.358 -3.782 0.457  C5  A1IQG 31 
A1IQG F1  F1  F  0 1 N N N N N N -25.831 20.113 14.309 6.324  -1.582 -0.528 F1  A1IQG 32 
A1IQG F2  F2  F  0 1 N N N N N N -24.077 20.893 15.079 4.929  -0.808 1.108  F2  A1IQG 33 
A1IQG F3  F3  F  0 1 N N N N N N -24.532 18.864 15.412 4.159  -2.306 -0.436 F3  A1IQG 34 
A1IQG N1  N1  N  0 1 Y N N N N N -28.984 18.152 15.139 -0.032 0.179  -0.444 N1  A1IQG 35 
A1IQG N2  N2  N  0 1 Y N N N N N -27.601 18.075 15.211 1.170  0.537  0.175  N2  A1IQG 36 
A1IQG O1  O2  O  0 1 N N N N N N -30.364 19.024 11.376 -2.433 -1.461 -0.137 O1  A1IQG 37 
A1IQG O2  O3  O  0 1 N N N N N N -35.511 16.546 13.084 -7.062 -0.328 -1.730 O2  A1IQG 38 
A1IQG O3  O4  O  0 1 N N N N N N -35.200 17.839 11.283 -7.117 1.865  -2.067 O3  A1IQG 39 
A1IQG CL1 CL1 CL 0 0 N N N N N N -28.512 18.940 19.174 1.343  2.216  -1.709 CL1 A1IQG 40 
A1IQG CL2 CL2 CL 0 0 N N N N N N -26.534 16.701 9.600  -0.770 5.005  3.440  CL2 A1IQG 41 
A1IQG H10 H1  H  0 1 N N N N N N -31.248 16.809 15.241 -2.567 3.024  -0.802 H10 A1IQG 42 
A1IQG H4  H2  H  0 1 N N N N N N -27.491 21.572 7.757  -1.625 -5.358 3.347  H4  A1IQG 43 
A1IQG H1  H3  H  0 1 N N N N N N -28.832 24.111 6.504  -0.518 -7.902 1.937  H1  A1IQG 44 
A1IQG H3  H4  H  0 1 N N N N N N -28.867 24.985 8.073  0.946  -7.069 1.359  H3  A1IQG 45 
A1IQG H2  H5  H  0 1 N N N N N N -27.424 24.017 7.616  0.332  -6.754 3.000  H2  A1IQG 46 
A1IQG H8  H6  H  0 1 N N N N N N -32.875 18.517 10.916 -4.919 -1.326 -0.933 H8  A1IQG 47 
A1IQG H6  H7  H  0 1 N N N N N N -31.953 19.576 10.187 -3.562 -2.914 -1.077 H6  A1IQG 48 
A1IQG H7  H8  H  0 1 N N N N N N -30.719 18.528 9.408  -4.064 -2.505 0.582  H7  A1IQG 49 
A1IQG H9  H9  H  0 1 N N N N N N -33.598 16.497 14.614 -4.913 2.925  -1.517 H9  A1IQG 50 
A1IQG H11 H10 H  0 1 N N N N N N -27.471 21.397 19.954 3.536  2.843  -3.414 H11 A1IQG 51 
A1IQG H12 H11 H  0 1 N N N N N N -25.799 22.883 18.947 5.785  1.869  -3.606 H12 A1IQG 52 
A1IQG H13 H12 H  0 1 N N N N N N -24.713 22.258 16.840 6.459  0.004  -2.149 H13 A1IQG 53 
A1IQG H14 H13 H  0 1 N N N N N N -24.931 17.543 14.121 2.815  2.113  1.941  H14 A1IQG 54 
A1IQG H15 H14 H  0 1 N N N N N N -24.643 16.944 11.742 1.869  3.959  3.252  H15 A1IQG 55 
A1IQG H16 H15 H  0 1 N N N N N N -28.858 17.314 11.070 -1.995 3.218  1.603  H16 A1IQG 56 
A1IQG H17 H16 H  0 1 N N N N N N -31.899 21.878 9.888  -1.544 -4.278 -1.457 H17 A1IQG 57 
A1IQG H18 H17 H  0 1 N N N N N N -30.902 23.856 8.846  -0.154 -6.114 -0.584 H18 A1IQG 58 
A1IQG H5  H18 H  0 1 N N N N N N -28.467 19.589 8.815  -3.015 -3.523 2.475  H5  A1IQG 59 
A1IQG H19 H19 H  0 1 N N N N N N -36.114 17.628 11.130 -8.041 1.779  -2.339 H19 A1IQG 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 
A1IQG C1  C2  SING N N 1  
A1IQG C2  C3  DOUB Y N 2  
A1IQG C3  C4  SING Y N 3  
A1IQG C4  C5  DOUB Y N 4  
A1IQG C5  C6  SING N N 5  
A1IQG C6  O1  SING N N 6  
A1IQG O1  C7  SING N N 7  
A1IQG C7  C8  DOUB Y N 8  
A1IQG C8  C9  SING Y N 9  
A1IQG C9  C10 SING N N 10 
A1IQG C10 O2  DOUB N N 11 
A1IQG C10 O3  SING N N 12 
A1IQG C9  C11 DOUB Y N 13 
A1IQG C11 C12 SING Y N 14 
A1IQG C12 C13 DOUB Y N 15 
A1IQG C13 C14 SING N N 16 
A1IQG C14 N1  DOUB Y N 17 
A1IQG N1  N2  SING Y N 18 
A1IQG N2  C15 SING N N 19 
A1IQG C15 O4  DOUB N N 20 
A1IQG C15 C16 SING N N 21 
A1IQG C16 C17 DOUB Y N 22 
A1IQG C17 CL1 SING N N 23 
A1IQG C17 C18 SING Y N 24 
A1IQG C18 C19 DOUB Y N 25 
A1IQG C19 C20 SING Y N 26 
A1IQG C20 C21 DOUB Y N 27 
A1IQG C21 C22 SING N N 28 
A1IQG C22 F1  SING N N 29 
A1IQG C22 F2  SING N N 30 
A1IQG C22 F3  SING N N 31 
A1IQG N2  C23 SING Y N 32 
A1IQG C23 C24 DOUB Y N 33 
A1IQG C24 C25 SING Y N 34 
A1IQG C25 C26 DOUB Y N 35 
A1IQG C26 CL2 SING N N 36 
A1IQG C26 C27 SING Y N 37 
A1IQG C27 C28 DOUB Y N 38 
A1IQG C5  C29 SING Y N 39 
A1IQG C29 C30 DOUB Y N 40 
A1IQG C2  C30 SING Y N 41 
A1IQG C7  C13 SING Y N 42 
A1IQG C14 C28 SING Y N 43 
A1IQG C16 C21 SING Y N 44 
A1IQG C23 C28 SING Y N 45 
A1IQG C12 H10 SING N N 46 
A1IQG C3  H4  SING N N 47 
A1IQG C1  H1  SING N N 48 
A1IQG C1  H3  SING N N 49 
A1IQG C1  H2  SING N N 50 
A1IQG C8  H8  SING N N 51 
A1IQG C6  H6  SING N N 52 
A1IQG C6  H7  SING N N 53 
A1IQG C11 H9  SING N N 54 
A1IQG C18 H11 SING N N 55 
A1IQG C19 H12 SING N N 56 
A1IQG C20 H13 SING N N 57 
A1IQG C24 H14 SING N N 58 
A1IQG C25 H15 SING N N 59 
A1IQG C27 H16 SING N N 60 
A1IQG C29 H17 SING N N 61 
A1IQG C30 H18 SING N N 62 
A1IQG C4  H5  SING N N 63 
A1IQG O3  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 
A1IQG InChI            InChI                1.06  "InChI=1S/C30H19Cl2F3N2O4/c1-16-5-7-17(8-6-16)15-41-25-13-18(29(39)40)9-11-20(25)27-21-14-19(31)10-12-24(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)" 
A1IQG InChIKey         InChI                1.06  JEHXLAIYBBRRDS-UHFFFAOYSA-N                                                                                                                                                            
A1IQG SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)cc1"                                                                                                            
A1IQG SMILES           CACTVS               3.385 "Cc1ccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)cc1"                                                                                                            
A1IQG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                            
A1IQG SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IQG 
_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-methylphenyl)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 
A1IQG "Create component" 2024-09-30 PDBE 
A1IQG "Initial release"  2025-10-08 RCSB 
# 
