data_A1IQH
# 
_chem_comp.id                                    A1IQH 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H11 Cl2 F3 N2 O3" 
_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                        479.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQH 
_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        9GX7 
_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 
A1IQH N1  N1  N  0 1 Y N N N N N 16.537 18.847 12.007 -0.195 0.310  -0.283 N1  A1IQH 1  
A1IQH C4  C1  C  0 1 Y N N N N N 18.680 17.908 13.744 2.378  1.827  -0.810 C4  A1IQH 2  
A1IQH C5  C2  C  0 1 Y N N N N N 17.334 17.926 14.094 2.270  0.622  -0.114 C5  A1IQH 3  
A1IQH C1  C3  C  0 1 N N N N N N 20.386 17.443 17.088 5.858  2.887  0.109  C1  A1IQH 4  
A1IQH N2  N2  N  0 1 Y N N N N N 15.399 18.851 11.223 -1.119 -0.737 -0.341 N2  A1IQH 5  
A1IQH C2  C4  C  0 1 Y N N N N N 19.315 17.610 16.039 4.612  2.101  0.032  C2  A1IQH 6  
A1IQH C3  C5  C  0 1 Y N N N N N 19.659 17.750 14.703 3.540  2.561  -0.739 C3  A1IQH 7  
A1IQH O1  O1  O  0 1 N N N N N N 20.025 17.383 18.289 5.953  3.936  -0.498 O1  A1IQH 8  
A1IQH C10 C6  C  0 1 Y N N N N N 17.434 22.534 8.939  -3.905 2.714  -1.469 C10 A1IQH 9  
A1IQH C11 C7  C  0 1 Y N N N N N 18.656 21.953 8.699  -4.207 3.270  -0.240 C11 A1IQH 10 
A1IQH C12 C8  C  0 1 Y N N N N N 18.843 20.593 8.884  -3.939 2.575  0.927  C12 A1IQH 11 
A1IQH C13 C9  C  0 1 Y N N N N N 17.803 19.775 9.314  -3.369 1.321  0.871  C13 A1IQH 12 
A1IQH C14 C10 C  0 1 N N N N N N 18.093 18.309 9.521  -3.079 0.566  2.143  C14 A1IQH 13 
A1IQH C15 C11 C  0 1 Y N N N N N 14.394 18.091 11.817 -0.447 -1.939 -0.286 C15 A1IQH 14 
A1IQH C16 C12 C  0 1 Y N N N N N 13.083 17.796 11.437 -0.855 -3.268 -0.306 C16 A1IQH 15 
A1IQH C17 C13 C  0 1 Y N N N N N 12.335 16.999 12.276 0.081  -4.276 -0.234 C17 A1IQH 16 
A1IQH C18 C14 C  0 1 Y N N N N N 12.890 16.511 13.463 1.434  -3.977 -0.141 C18 A1IQH 17 
A1IQH C19 C15 C  0 1 Y N N N N N 14.179 16.792 13.855 1.860  -2.667 -0.119 C19 A1IQH 18 
A1IQH C20 C16 C  0 1 Y N N N N N 14.949 17.604 13.013 0.923  -1.636 -0.192 C20 A1IQH 19 
A1IQH C21 C17 C  0 1 Y N N N N N 16.997 17.792 15.437 3.338  0.163  0.660  C21 A1IQH 20 
A1IQH C22 C18 C  0 1 Y N N N N N 17.975 17.631 16.397 4.498  0.899  0.737  C22 A1IQH 21 
A1IQH C6  C19 C  0 1 Y N N N N N 16.291 18.101 13.072 1.022  -0.170 -0.195 C6  A1IQH 22 
A1IQH C7  C20 C  0 1 N N N N N N 15.363 19.573 10.011 -2.456 -0.594 -0.434 C7  A1IQH 23 
A1IQH C8  C21 C  0 1 Y N N N N N 16.553 20.362 9.571  -3.061 0.751  -0.366 C8  A1IQH 24 
A1IQH C9  C22 C  0 1 Y N N N N N 16.390 21.734 9.365  -3.339 1.456  -1.541 C9  A1IQH 25 
A1IQH F1  F1  F  0 1 N N N N N N 19.110 17.881 8.790  -3.472 1.336  3.243  F1  A1IQH 26 
A1IQH F2  F2  F  0 1 N N N N N N 17.076 17.502 9.280  -3.787 -0.640 2.142  F2  A1IQH 27 
A1IQH F3  F3  F  0 1 N N N N N N 18.409 18.028 10.776 -1.707 0.301  2.226  F3  A1IQH 28 
A1IQH O2  O2  O  0 1 N N N N N N 21.581 17.384 16.700 6.890  2.443  0.852  O2  A1IQH 29 
A1IQH O3  O3  O  0 1 N N N N N N 14.361 19.554 9.329  -3.164 -1.572 -0.574 O3  A1IQH 30 
A1IQH CL1 CL1 CL 0 0 N N N N N N 14.860 22.495 9.646  -2.973 0.753  -3.086 CL1 A1IQH 31 
A1IQH CL2 CL2 CL 0 0 N N N N N N 11.905 15.503 14.495 2.597  -5.264 -0.051 CL2 A1IQH 32 
A1IQH H2  H1  H  0 1 N N N N N N 18.963 18.019 12.708 1.552  2.181  -1.409 H2  A1IQH 33 
A1IQH H1  H2  H  0 1 N N N N N N 20.699 17.735 14.412 3.624  3.493  -1.278 H1  A1IQH 34 
A1IQH H3  H3  H  0 1 N N N N N N 17.292 23.595 8.798  -4.118 3.262  -2.375 H3  A1IQH 35 
A1IQH H4  H4  H  0 1 N N N N N N 19.480 22.564 8.362  -4.653 4.252  -0.189 H4  A1IQH 36 
A1IQH H5  H5  H  0 1 N N N N N N 19.813 20.160 8.691  -4.178 3.016  1.883  H5  A1IQH 37 
A1IQH H6  H6  H  0 1 N N N N N N 12.669 18.180 10.516 -1.906 -3.510 -0.377 H6  A1IQH 38 
A1IQH H7  H7  H  0 1 N N N N N N 11.317 16.750 12.016 -0.240 -5.307 -0.249 H7  A1IQH 39 
A1IQH H8  H8  H  0 1 N N N N N N 14.582 16.401 14.778 2.913  -2.440 -0.046 H8  A1IQH 40 
A1IQH H9  H9  H  0 1 N N N N N N 15.958 17.814 15.732 3.253  -0.769 1.199  H9  A1IQH 41 
A1IQH H10 H10 H  0 1 N N N N N N 17.695 17.521 17.434 5.326  0.542  1.333  H10 A1IQH 42 
A1IQH H11 H11 H  0 1 N N N N N N 22.154 17.288 17.452 7.686  2.992  0.871  H11 A1IQH 43 
# 
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 
A1IQH O1  C1  DOUB N N 1  
A1IQH C1  O2  SING N N 2  
A1IQH C1  C2  SING N N 3  
A1IQH C2  C3  DOUB Y N 4  
A1IQH C3  C4  SING Y N 5  
A1IQH C4  C5  DOUB Y N 6  
A1IQH C5  C6  SING N N 7  
A1IQH C6  N1  DOUB Y N 8  
A1IQH N1  N2  SING Y N 9  
A1IQH N2  C7  SING N N 10 
A1IQH C7  O3  DOUB N N 11 
A1IQH C7  C8  SING N N 12 
A1IQH C8  C9  DOUB Y N 13 
A1IQH C9  CL1 SING N N 14 
A1IQH C9  C10 SING Y N 15 
A1IQH C10 C11 DOUB Y N 16 
A1IQH C11 C12 SING Y N 17 
A1IQH C12 C13 DOUB Y N 18 
A1IQH C13 C14 SING N N 19 
A1IQH C14 F1  SING N N 20 
A1IQH C14 F2  SING N N 21 
A1IQH C14 F3  SING N N 22 
A1IQH N2  C15 SING Y N 23 
A1IQH C15 C16 DOUB Y N 24 
A1IQH C16 C17 SING Y N 25 
A1IQH C17 C18 DOUB Y N 26 
A1IQH C18 CL2 SING N N 27 
A1IQH C18 C19 SING Y N 28 
A1IQH C19 C20 DOUB Y N 29 
A1IQH C5  C21 SING Y N 30 
A1IQH C21 C22 DOUB Y N 31 
A1IQH C2  C22 SING Y N 32 
A1IQH C6  C20 SING Y N 33 
A1IQH C8  C13 SING Y N 34 
A1IQH C15 C20 SING Y N 35 
A1IQH C4  H2  SING N N 36 
A1IQH C3  H1  SING N N 37 
A1IQH C10 H3  SING N N 38 
A1IQH C11 H4  SING N N 39 
A1IQH C12 H5  SING N N 40 
A1IQH C16 H6  SING N N 41 
A1IQH C17 H7  SING N N 42 
A1IQH C19 H8  SING N N 43 
A1IQH C21 H9  SING N N 44 
A1IQH C22 H10 SING N N 45 
A1IQH O2  H11 SING N N 46 
# 
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 
A1IQH InChI            InChI                1.06  "InChI=1S/C22H11Cl2F3N2O3/c23-13-8-9-17-14(10-13)19(11-4-6-12(7-5-11)21(31)32)28-29(17)20(30)18-15(22(25,26)27)2-1-3-16(18)24/h1-10H,(H,31,32)" 
A1IQH InChIKey         InChI                1.06  OXJOKAGFOQIGMW-UHFFFAOYSA-N                                                                                                                     
A1IQH SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccc(Cl)cc24"                                                                                  
A1IQH SMILES           CACTVS               3.385 "OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccc(Cl)cc24"                                                                                  
A1IQH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4)C(=O)O)Cl)C(F)(F)F"                                                                              
A1IQH SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4)C(=O)O)Cl)C(F)(F)F"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IQH 
_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]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 
A1IQH "Create component" 2024-09-30 PDBE 
A1IQH "Initial release"  2025-10-08 RCSB 
# 
