data_A1IQ3
# 
_chem_comp.id                                    A1IQ3 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(3-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                     2024-10-03 
_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                        615.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQ3 
_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        9GZC 
_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 
A1IQ3 C15 C1  C  0 1 Y N N N N N -28.955 18.107 13.753 -0.847 1.174  0.017  C15 A1IQ3 1  
A1IQ3 C14 C2  C  0 1 Y N N N N N -30.390 17.968 13.454 -2.242 1.267  0.502  C14 A1IQ3 2  
A1IQ3 C12 C3  C  0 1 Y N N N N N -32.555 17.167 14.184 -4.120 2.605  1.172  C12 A1IQ3 3  
A1IQ3 C4  C4  C  0 1 Y N N N N N -27.869 20.592 8.093  -1.176 -5.398 0.872  C4  A1IQ3 4  
A1IQ3 C3  C5  C  0 1 Y N N N N N -28.129 21.936 7.894  -1.124 -5.785 -0.453 C3  A1IQ3 5  
A1IQ3 C11 C6  C  0 1 N N N N N N -34.575 17.277 12.704 -6.251 1.541  1.894  C11 A1IQ3 6  
A1IQ3 C16 C7  C  0 1 N N N N N N -26.468 18.827 16.151 2.454  -0.024 0.062  C16 A1IQ3 7  
A1IQ3 C13 C8  C  0 1 Y N N N N N -31.211 17.382 14.420 -2.823 2.517  0.721  C13 A1IQ3 8  
A1IQ3 C7  C9  C  0 1 N N N N N N -30.841 19.534 10.168 -3.266 -2.259 0.667  C7  A1IQ3 9  
A1IQ3 C5  C10 C  0 1 Y N N N N N -28.738 19.813 8.826  -1.870 -4.258 1.234  C5  A1IQ3 10 
A1IQ3 C27 C11 C  0 1 Y N N N N N -26.339 17.135 11.205 0.025  3.323  -3.031 C27 A1IQ3 11 
A1IQ3 C8  C12 C  0 1 Y N N N N N -30.951 18.270 12.201 -2.982 0.101  0.735  C8  A1IQ3 12 
A1IQ3 C26 C13 C  0 1 Y N N N N N -25.226 17.360 12.017 1.354  2.927  -3.118 C26 A1IQ3 13 
A1IQ3 C1  C14 C  0 1 N N N N N N -30.859 24.280 8.118  -0.984 -6.596 -3.028 C1  A1IQ3 14 
A1IQ3 C23 C15 C  0 1 N N N N N N -26.578 21.278 17.845 5.043  -1.256 0.459  C23 A1IQ3 15 
A1IQ3 C25 C16 C  0 1 Y N N N N N -25.382 17.836 13.299 1.875  2.021  -2.221 C25 A1IQ3 16 
A1IQ3 C2  C17 C  0 1 Y N N N N N -29.277 22.503 8.425  -1.769 -5.030 -1.421 C2  A1IQ3 17 
A1IQ3 C22 C18 C  0 1 Y N N N N N -27.296 20.015 18.227 4.644  -0.035 1.248  C22 A1IQ3 18 
A1IQ3 C24 C19 C  0 1 Y N N N N N -26.679 18.034 13.766 1.068  1.496  -1.218 C24 A1IQ3 19 
A1IQ3 N1  N1  N  0 1 Y N N N N N -28.572 18.484 14.966 0.102  0.428  0.529  N1  A1IQ3 20 
A1IQ3 C10 C20 C  0 1 Y N N N N N -33.113 17.520 12.967 -4.860 1.443  1.411  C10 A1IQ3 21 
A1IQ3 C17 C21 C  0 1 Y N N N N N -27.225 18.862 17.439 3.392  0.550  1.047  C17 A1IQ3 22 
A1IQ3 C18 C22 C  0 1 Y N N N N N -27.886 17.712 17.860 3.031  1.682  1.784  C18 A1IQ3 23 
A1IQ3 C19 C23 C  0 1 Y N N N N N -28.607 17.688 19.042 3.914  2.213  2.704  C19 A1IQ3 24 
A1IQ3 C20 C24 C  0 1 Y N N N N N -28.659 18.822 19.820 5.153  1.628  2.895  C20 A1IQ3 25 
A1IQ3 C21 C25 C  0 1 Y N N N N N -28.008 19.975 19.421 5.514  0.504  2.173  C21 A1IQ3 26 
A1IQ3 C28 C26 C  0 1 Y N N N N N -27.628 17.341 11.641 -0.790 2.815  -2.044 C28 A1IQ3 27 
A1IQ3 C29 C27 C  0 1 Y N N N N N -27.804 17.795 12.955 -0.277 1.896  -1.128 C29 A1IQ3 28 
A1IQ3 C30 C28 C  0 1 Y N N N N N -30.156 21.721 9.154  -2.465 -3.886 -1.056 C30 A1IQ3 29 
A1IQ3 C6  C29 C  0 1 Y N N N N N -29.889 20.368 9.360  -2.509 -3.500 0.270  C6  A1IQ3 30 
A1IQ3 C9  C30 C  0 1 Y N N N N N -32.304 18.080 11.980 -4.285 0.190  1.187  C9  A1IQ3 31 
A1IQ3 F1  F1  F  0 1 N N N N N N -26.993 22.336 18.519 6.331  -1.653 0.833  F1  A1IQ3 32 
A1IQ3 F2  F2  F  0 1 N N N N N N -26.757 21.608 16.572 4.141  -2.293 0.718  F2  A1IQ3 33 
A1IQ3 F3  F3  F  0 1 N N N N N N -25.269 21.196 18.061 5.026  -0.954 -0.907 F3  A1IQ3 34 
A1IQ3 N2  N2  N  0 1 Y N N N N N -27.182 18.473 14.989 1.286  0.596  -0.196 N2  A1IQ3 35 
A1IQ3 O1  O1  O  0 1 N N N N N N -29.504 23.836 8.196  -1.719 -5.408 -2.725 O1  A1IQ3 36 
A1IQ3 O2  O2  O  0 1 N N N N N N -30.171 18.850 11.246 -2.420 -1.117 0.517  O2  A1IQ3 37 
A1IQ3 O3  O3  O  0 1 N N N N N N -35.163 17.978 11.854 -6.894 0.531  2.101  O3  A1IQ3 38 
A1IQ3 O4  O4  O  0 1 N N N N N N -35.134 16.348 13.333 -6.808 2.749  2.105  O4  A1IQ3 39 
A1IQ3 O5  O5  O  0 1 N N N N N N -25.283 19.076 16.101 2.736  -1.055 -0.516 O5  A1IQ3 40 
A1IQ3 CL1 CL1 CL 0 0 N N N N N N -27.843 16.274 16.894 1.477  2.418  1.543  CL1 A1IQ3 41 
A1IQ3 CL2 CL2 CL 0 0 N N N N N N -26.078 16.561 9.572  -0.611 4.467  -4.172 CL2 A1IQ3 42 
A1IQ3 H10 H1  H  0 1 N N N N N N -33.172 16.722 14.951 -4.568 3.573  1.341  H10 A1IQ3 43 
A1IQ3 H5  H2  H  0 1 N N N N N N -26.979 20.150 7.671  -0.678 -5.988 1.627  H5  A1IQ3 44 
A1IQ3 H4  H3  H  0 1 N N N N N N -27.439 22.542 7.326  -0.582 -6.675 -0.735 H4  A1IQ3 45 
A1IQ3 H11 H4  H  0 1 N N N N N N -30.787 17.091 15.370 -2.254 3.416  0.537  H11 A1IQ3 46 
A1IQ3 H7  H5  H  0 1 N N N N N N -31.618 20.188 10.590 -4.142 -2.148 0.030  H7  A1IQ3 47 
A1IQ3 H8  H6  H  0 1 N N N N N N -31.308 18.788 9.509  -3.581 -2.343 1.707  H8  A1IQ3 48 
A1IQ3 H6  H7  H  0 1 N N N N N N -28.521 18.767 8.984  -1.913 -3.959 2.271  H6  A1IQ3 49 
A1IQ3 H16 H8  H  0 1 N N N N N N -24.235 17.159 11.637 1.983  3.332  -3.896 H16 A1IQ3 50 
A1IQ3 H3  H9  H  0 1 N N N N N N -30.880 25.364 7.932  0.054  -6.470 -2.720 H3  A1IQ3 51 
A1IQ3 H2  H10 H  0 1 N N N N N N -31.369 23.757 7.296  -1.421 -7.440 -2.494 H2  A1IQ3 52 
A1IQ3 H1  H11 H  0 1 N N N N N N -31.372 24.061 9.066  -1.024 -6.784 -4.101 H1  A1IQ3 53 
A1IQ3 H15 H12 H  0 1 N N N N N N -24.526 18.049 13.923 2.909  1.718  -2.297 H15 A1IQ3 54 
A1IQ3 H12 H13 H  0 1 N N N N N N -29.122 16.790 19.350 3.638  3.088  3.274  H12 A1IQ3 55 
A1IQ3 H13 H14 H  0 1 N N N N N N -29.212 18.811 20.748 5.840  2.047  3.615  H13 A1IQ3 56 
A1IQ3 H14 H15 H  0 1 N N N N N N -28.053 20.856 20.045 6.482  0.052  2.328  H14 A1IQ3 57 
A1IQ3 H17 H16 H  0 1 N N N N N N -28.473 17.159 10.994 -1.823 3.126  -1.979 H17 A1IQ3 58 
A1IQ3 H18 H17 H  0 1 N N N N N N -31.053 22.161 9.565  -2.968 -3.296 -1.808 H18 A1IQ3 59 
A1IQ3 H9  H18 H  0 1 N N N N N N -32.737 18.368 11.034 -4.857 -0.708 1.367  H9  A1IQ3 60 
A1IQ3 H19 H19 H  0 1 N N N N N N -36.041 16.279 13.058 -7.722 2.763  2.422  H19 A1IQ3 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 
A1IQ3 C1  O1  SING N N 1  
A1IQ3 O1  C2  SING N N 2  
A1IQ3 C2  C3  DOUB Y N 3  
A1IQ3 C3  C4  SING Y N 4  
A1IQ3 C4  C5  DOUB Y N 5  
A1IQ3 C5  C6  SING Y N 6  
A1IQ3 C6  C7  SING N N 7  
A1IQ3 C7  O2  SING N N 8  
A1IQ3 O2  C8  SING N N 9  
A1IQ3 C8  C9  DOUB Y N 10 
A1IQ3 C9  C10 SING Y N 11 
A1IQ3 C10 C11 SING N N 12 
A1IQ3 C11 O3  DOUB N N 13 
A1IQ3 C11 O4  SING N N 14 
A1IQ3 C10 C12 DOUB Y N 15 
A1IQ3 C12 C13 SING Y N 16 
A1IQ3 C13 C14 DOUB Y N 17 
A1IQ3 C14 C15 SING N N 18 
A1IQ3 C15 N1  DOUB Y N 19 
A1IQ3 N1  N2  SING Y N 20 
A1IQ3 N2  C16 SING N N 21 
A1IQ3 C16 O5  DOUB N N 22 
A1IQ3 C16 C17 SING N N 23 
A1IQ3 C17 C18 DOUB Y N 24 
A1IQ3 C18 CL1 SING N N 25 
A1IQ3 C18 C19 SING Y N 26 
A1IQ3 C19 C20 DOUB Y N 27 
A1IQ3 C20 C21 SING Y N 28 
A1IQ3 C21 C22 DOUB Y N 29 
A1IQ3 C22 C23 SING N N 30 
A1IQ3 C23 F1  SING N N 31 
A1IQ3 C23 F2  SING N N 32 
A1IQ3 C23 F3  SING N N 33 
A1IQ3 N2  C24 SING Y N 34 
A1IQ3 C24 C25 DOUB Y N 35 
A1IQ3 C25 C26 SING Y N 36 
A1IQ3 C26 C27 DOUB Y N 37 
A1IQ3 C27 CL2 SING N N 38 
A1IQ3 C27 C28 SING Y N 39 
A1IQ3 C28 C29 DOUB Y N 40 
A1IQ3 C6  C30 DOUB Y N 41 
A1IQ3 C2  C30 SING Y N 42 
A1IQ3 C8  C14 SING Y N 43 
A1IQ3 C15 C29 SING Y N 44 
A1IQ3 C17 C22 SING Y N 45 
A1IQ3 C24 C29 SING Y N 46 
A1IQ3 C12 H10 SING N N 47 
A1IQ3 C4  H5  SING N N 48 
A1IQ3 C3  H4  SING N N 49 
A1IQ3 C13 H11 SING N N 50 
A1IQ3 C7  H7  SING N N 51 
A1IQ3 C7  H8  SING N N 52 
A1IQ3 C5  H6  SING N N 53 
A1IQ3 C26 H16 SING N N 54 
A1IQ3 C1  H3  SING N N 55 
A1IQ3 C1  H2  SING N N 56 
A1IQ3 C1  H1  SING N N 57 
A1IQ3 C25 H15 SING N N 58 
A1IQ3 C19 H12 SING N N 59 
A1IQ3 C20 H13 SING N N 60 
A1IQ3 C21 H14 SING N N 61 
A1IQ3 C28 H17 SING N N 62 
A1IQ3 C30 H18 SING N N 63 
A1IQ3 C9  H9  SING N N 64 
A1IQ3 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 
A1IQ3 InChI            InChI                1.06  "InChI=1S/C30H19Cl2F3N2O5/c1-41-19-5-2-4-16(12-19)15-42-25-13-17(29(39)40)8-10-20(25)27-21-14-18(31)9-11-24(21)37(36-27)28(38)26-22(30(33,34)35)6-3-7-23(26)32/h2-14H,15H2,1H3,(H,39,40)" 
A1IQ3 InChIKey         InChI                1.06  ABWOBBLTICEIGK-UHFFFAOYSA-N                                                                                                                                                               
A1IQ3 SMILES_CANONICAL CACTVS               3.385 "COc1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1"                                                                                                              
A1IQ3 SMILES           CACTVS               3.385 "COc1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1"                                                                                                              
A1IQ3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                              
A1IQ3 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IQ3 
_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-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 
A1IQ3 "Create component" 2024-10-03 PDBE 
A1IQ3 "Initial release"  2025-10-15 RCSB 
# 
