data_A1IQD
# 
_chem_comp.id                                    A1IQD 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-(trifluoromethyl)phenyl]sulfonyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H18 Cl F3 N2 O5 S" 
_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                        586.966 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQD 
_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        9GWY 
_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 
A1IQD C6  C1  C  0 1 Y N N N N N -10.145 -7.314  38.418 0.776  0.999  0.038  C6  A1IQD 1  
A1IQD C4  C2  C  0 1 Y N N N N N -11.061 -9.396  37.452 2.635  1.925  1.412  C4  A1IQD 2  
A1IQD C3  C3  C  0 1 Y N N N N N -11.494 -10.703 37.548 3.894  1.825  1.959  C3  A1IQD 3  
A1IQD C2  C4  C  0 1 Y N N N N N -11.415 -11.374 38.761 4.672  0.688  1.724  C2  A1IQD 4  
A1IQD C1  C5  C  0 1 N N N N N N -11.880 -12.800 38.877 6.022  0.583  2.311  C1  A1IQD 5  
A1IQD C10 C6  C  0 1 Y N N N N N -10.093 -5.737  32.092 -5.472 0.829  2.596  C10 A1IQD 6  
A1IQD C11 C7  C  0 1 Y N N N N N -10.996 -5.437  33.081 -4.811 -0.384 2.629  C11 A1IQD 7  
A1IQD C12 C8  C  0 1 Y N N N N N -10.582 -5.113  34.370 -3.967 -0.739 1.593  C12 A1IQD 8  
A1IQD C13 C9  C  0 1 N N N N N N -11.682 -4.804  35.346 -3.245 -2.062 1.629  C13 A1IQD 9  
A1IQD C14 C10 C  0 1 Y N N N N N -9.885  -5.068  38.604 -1.090 1.817  -1.029 C14 A1IQD 10 
A1IQD C15 C11 C  0 1 Y N N N N N -9.972  -3.789  39.148 -1.877 2.741  -1.713 C15 A1IQD 11 
A1IQD C16 C12 C  0 1 Y N N N N N -10.630 -3.632  40.348 -1.365 3.982  -2.016 C16 A1IQD 12 
A1IQD C17 C13 C  0 1 Y N N N N N -11.175 -4.741  40.997 -0.070 4.323  -1.646 C17 A1IQD 13 
A1IQD C18 C14 C  0 1 Y N N N N N -11.093 -6.016  40.480 0.719  3.432  -0.973 C18 A1IQD 14 
A1IQD C19 C15 C  0 1 Y N N N N N -10.434 -6.184  39.252 0.220  2.167  -0.656 C19 A1IQD 15 
A1IQD C20 C16 C  0 1 Y N N N N N -10.481 -9.408  39.793 2.909  -0.249 0.383  C20 A1IQD 16 
A1IQD C21 C17 C  0 1 N N N N N N -9.669  -9.513  42.061 3.266  -2.391 -0.586 C21 A1IQD 17 
A1IQD C22 C18 C  0 1 Y N N N N N -8.626  -8.796  42.870 2.561  -3.397 -1.458 C22 A1IQD 18 
A1IQD C23 C19 C  0 1 Y N N N N N -8.970  -7.726  43.680 2.702  -3.340 -2.832 C23 A1IQD 19 
A1IQD C24 C20 C  0 1 Y N N N N N -8.004  -7.068  44.428 2.055  -4.263 -3.632 C24 A1IQD 20 
A1IQD C25 C21 C  0 1 Y N N N N N -6.690  -7.480  44.380 1.268  -5.244 -3.058 C25 A1IQD 21 
A1IQD C26 C22 C  0 1 Y N N N N N -6.339  -8.545  43.583 1.127  -5.301 -1.684 C26 A1IQD 22 
A1IQD C27 C23 C  0 1 Y N N N N N -7.303  -9.203  42.831 1.777  -4.380 -0.884 C27 A1IQD 23 
A1IQD C28 C24 C  0 1 Y N N N N N -10.907 -10.720 39.881 4.172  -0.350 0.932  C28 A1IQD 24 
A1IQD C5  C25 C  0 1 Y N N N N N -10.529 -8.729  38.561 2.132  0.892  0.621  C5  A1IQD 25 
A1IQD C7  C26 C  0 1 Y N N N N N -9.203  -5.113  34.647 -3.783 0.120  0.526  C7  A1IQD 26 
A1IQD C8  C27 C  0 1 Y N N N N N -8.302  -5.397  33.626 -4.444 1.334  0.494  C8  A1IQD 27 
A1IQD C9  C28 C  0 1 Y N N N N N -8.749  -5.718  32.363 -5.293 1.686  1.526  C9  A1IQD 28 
A1IQD F1  F1  F  0 1 N N N N N N -11.559 -3.615  35.902 -3.511 -2.706 2.842  F1  A1IQD 29 
A1IQD F2  F2  F  0 1 N N N N N N -11.839 -5.671  36.334 -3.687 -2.862 0.569  F2  A1IQD 30 
A1IQD F3  F3  F  0 1 N N N N N N -12.868 -4.780  34.752 -1.868 -1.846 1.508  F3  A1IQD 31 
A1IQD N1  N1  N  0 1 Y N N N N N -9.499  -6.905  37.328 -0.149 0.070  0.052  N1  A1IQD 32 
A1IQD N2  N2  N  0 1 Y N N N N N -9.318  -5.550  37.421 -1.302 0.534  -0.590 N2  A1IQD 33 
A1IQD O1  O1  O  0 1 N N N N N N -12.747 -13.207 38.070 6.698  -0.405 2.106  O1  A1IQD 34 
A1IQD O2  O2  O  0 1 N N N N N N -11.385 -13.499 39.782 6.504  1.583  3.075  O2  A1IQD 35 
A1IQD O3  O3  O  0 1 N N N N N N -7.165  -5.227  36.247 -2.364 -1.694 -0.585 O3  A1IQD 36 
A1IQD O4  O4  O  0 1 N N N N N N -8.734  -3.329  36.468 -3.302 0.152  -1.985 O4  A1IQD 37 
A1IQD O5  O5  O  0 1 N N N N N N -9.961  -8.758  40.873 2.420  -1.257 -0.387 O5  A1IQD 38 
A1IQD S1  S1  S  0 1 N N N N N N -8.484  -4.702  36.202 -2.701 -0.329 -0.790 S1  A1IQD 39 
A1IQD CL1 CL1 CL 0 0 N N N N N N -11.989 -4.481  42.523 0.552  5.895  -2.040 CL1 A1IQD 40 
A1IQD H2  H1  H  0 1 N N N N N N -11.134 -8.880  36.506 2.034  2.803  1.599  H2  A1IQD 41 
A1IQD H1  H2  H  0 1 N N N N N N -11.894 -11.204 36.679 4.281  2.626  2.571  H1  A1IQD 42 
A1IQD H5  H3  H  0 1 N N N N N N -10.441 -5.988  31.101 -6.132 1.106  3.405  H5  A1IQD 43 
A1IQD H6  H4  H  0 1 N N N N N N -12.052 -5.453  32.854 -4.954 -1.055 3.463  H6  A1IQD 44 
A1IQD H7  H5  H  0 1 N N N N N N -9.534  -2.941  38.642 -2.884 2.484  -2.005 H7  A1IQD 45 
A1IQD H8  H6  H  0 1 N N N N N N -10.724 -2.650  40.787 -1.976 4.697  -2.546 H8  A1IQD 46 
A1IQD H9  H7  H  0 1 N N N N N N -11.522 -6.858  41.003 1.724  3.705  -0.690 H9  A1IQD 47 
A1IQD H10 H8  H  0 1 N N N N N N -10.585 -9.622  42.660 3.499  -2.844 0.377  H10 A1IQD 48 
A1IQD H11 H9  H  0 1 N N N N N N -9.294  -10.508 41.779 4.190  -2.074 -1.071 H11 A1IQD 49 
A1IQD H12 H10 H  0 1 N N N N N N -9.999  -7.401  43.730 3.318  -2.575 -3.281 H12 A1IQD 50 
A1IQD H13 H11 H  0 1 N N N N N N -8.283  -6.230  45.050 2.165  -4.219 -4.706 H13 A1IQD 51 
A1IQD H14 H12 H  0 1 N N N N N N -5.939  -6.969  44.965 0.761  -5.964 -3.684 H14 A1IQD 52 
A1IQD H15 H13 H  0 1 N N N N N N -5.310  -8.870  43.542 0.511  -6.066 -1.236 H15 A1IQD 53 
A1IQD H16 H14 H  0 1 N N N N N N -7.018  -10.040 42.210 1.671  -4.427 0.190  H16 A1IQD 54 
A1IQD H17 H15 H  0 1 N N N N N N -10.846 -11.242 40.825 4.773  -1.229 0.750  H17 A1IQD 55 
A1IQD H3  H16 H  0 1 N N N N N N -7.241  -5.366  33.825 -4.301 2.004  -0.340 H3  A1IQD 56 
A1IQD H4  H17 H  0 1 N N N N N N -8.039  -5.955  31.584 -5.810 2.634  1.501  H4  A1IQD 57 
A1IQD H18 H18 H  0 1 N N N N N N -11.767 -14.369 39.756 7.393  1.469  3.438  H18 A1IQD 58 
# 
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 
A1IQD O1  C1  DOUB N N 1  
A1IQD C1  O2  SING N N 2  
A1IQD C1  C2  SING N N 3  
A1IQD C2  C3  DOUB Y N 4  
A1IQD C3  C4  SING Y N 5  
A1IQD C4  C5  DOUB Y N 6  
A1IQD C5  C6  SING N N 7  
A1IQD C6  N1  DOUB Y N 8  
A1IQD N1  N2  SING Y N 9  
A1IQD N2  S1  SING N N 10 
A1IQD S1  O3  DOUB N N 11 
A1IQD S1  O4  DOUB N N 12 
A1IQD S1  C7  SING N N 13 
A1IQD C7  C8  DOUB Y N 14 
A1IQD C8  C9  SING Y N 15 
A1IQD C9  C10 DOUB Y N 16 
A1IQD C10 C11 SING Y N 17 
A1IQD C11 C12 DOUB Y N 18 
A1IQD C12 C13 SING N N 19 
A1IQD C13 F1  SING N N 20 
A1IQD C13 F2  SING N N 21 
A1IQD C13 F3  SING N N 22 
A1IQD N2  C14 SING Y N 23 
A1IQD C14 C15 DOUB Y N 24 
A1IQD C15 C16 SING Y N 25 
A1IQD C16 C17 DOUB Y N 26 
A1IQD C17 CL1 SING N N 27 
A1IQD C17 C18 SING Y N 28 
A1IQD C18 C19 DOUB Y N 29 
A1IQD C5  C20 SING Y N 30 
A1IQD C20 O5  SING N N 31 
A1IQD O5  C21 SING N N 32 
A1IQD C21 C22 SING N N 33 
A1IQD C22 C23 DOUB Y N 34 
A1IQD C23 C24 SING Y N 35 
A1IQD C24 C25 DOUB Y N 36 
A1IQD C25 C26 SING Y N 37 
A1IQD C26 C27 DOUB Y N 38 
A1IQD C20 C28 DOUB Y N 39 
A1IQD C2  C28 SING Y N 40 
A1IQD C6  C19 SING Y N 41 
A1IQD C22 C27 SING Y N 42 
A1IQD C7  C12 SING Y N 43 
A1IQD C14 C19 SING Y N 44 
A1IQD C4  H2  SING N N 45 
A1IQD C3  H1  SING N N 46 
A1IQD C10 H5  SING N N 47 
A1IQD C11 H6  SING N N 48 
A1IQD C15 H7  SING N N 49 
A1IQD C16 H8  SING N N 50 
A1IQD C18 H9  SING N N 51 
A1IQD C21 H10 SING N N 52 
A1IQD C21 H11 SING N N 53 
A1IQD C23 H12 SING N N 54 
A1IQD C24 H13 SING N N 55 
A1IQD C25 H14 SING N N 56 
A1IQD C26 H15 SING N N 57 
A1IQD C27 H16 SING N N 58 
A1IQD C28 H17 SING N N 59 
A1IQD C8  H3  SING N N 60 
A1IQD C9  H4  SING N N 61 
A1IQD O2  H18 SING N N 62 
# 
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 
A1IQD InChI            InChI                1.06  "InChI=1S/C28H18ClF3N2O5S/c29-19-11-13-23-21(15-19)26(33-34(23)40(37,38)25-9-5-4-8-22(25)28(30,31)32)20-12-10-18(27(35)36)14-24(20)39-16-17-6-2-1-3-7-17/h1-15H,16H2,(H,35,36)" 
A1IQD InChIKey         InChI                1.06  ITHDMNAVELQSKD-UHFFFAOYSA-N                                                                                                                                                     
A1IQD SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(c4ccc(Cl)cc34)[S](=O)(=O)c5ccccc5C(F)(F)F"                                                                                                    
A1IQD SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(c4ccc(Cl)cc34)[S](=O)(=O)c5ccccc5C(F)(F)F"                                                                                                    
A1IQD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)S(=O)(=O)c5ccccc5C(F)(F)F)Cl)C(=O)O"                                                                                                      
A1IQD SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)S(=O)(=O)c5ccccc5C(F)(F)F)Cl)C(=O)O"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IQD 
_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-(trifluoromethyl)phenyl]sulfonyl-indazol-3-yl]-3-phenylmethoxy-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 
A1IQD "Create component" 2024-09-30 PDBE 
A1IQD "Initial release"  2025-10-08 RCSB 
# 
