data_A1IRA
# 
_chem_comp.id                                    A1IRA 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(4-methylsulfonylphenyl)methoxy]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H19 Cl2 F3 N2 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-04 
_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                        663.448 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRA 
_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        9GZI 
_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 
A1IRA C1  C1  C  0 1 N N N N N N 19.131 24.874 7.549  7.871  2.011  -0.664 C1  A1IRA 1  
A1IRA C2  C2  C  0 1 Y N N N N N 17.129 23.241 8.660  5.091  1.530  -0.478 C2  A1IRA 2  
A1IRA C3  C3  C  0 1 Y N N N N N 15.973 23.021 9.391  4.358  2.225  -1.421 C3  A1IRA 3  
A1IRA C4  C4  C  0 1 Y N N N N N 15.740 21.759 9.903  3.171  2.836  -1.060 C4  A1IRA 4  
A1IRA C5  C5  C  0 1 Y N N N N N 16.643 20.729 9.708  2.718  2.751  0.243  C5  A1IRA 5  
A1IRA C6  C6  C  0 1 N N N N N N 16.333 19.361 10.232 1.425  3.418  0.636  C6  A1IRA 6  
A1IRA C7  C7  C  0 1 Y N N N N N 16.052 18.377 12.352 -0.919 3.023  0.577  C7  A1IRA 7  
A1IRA C8  C8  C  0 1 Y N N N N N 14.717 18.215 12.047 -1.095 4.336  0.970  C8  A1IRA 8  
A1IRA C10 C9  C  0 1 N N N N N N 12.423 17.358 12.571 -2.573 6.229  1.620  C10 A1IRA 9  
A1IRA C13 C10 C  0 1 Y N N N N N 16.552 17.971 13.596 -2.031 2.188  0.412  C13 A1IRA 10 
A1IRA C11 C11 C  0 1 Y N N N N N 14.371 17.097 14.148 -3.490 3.991  1.034  C11 A1IRA 11 
A1IRA C12 C12 C  0 1 Y N N N N N 15.701 17.287 14.466 -3.315 2.683  0.643  C12 A1IRA 12 
A1IRA C14 C13 C  0 1 Y N N N N N 17.980 18.114 13.907 -1.845 0.781  -0.009 C14 A1IRA 13 
A1IRA C15 C14 C  0 1 N N N N N N 20.447 18.871 16.308 -0.352 -2.395 0.111  C15 A1IRA 14 
A1IRA C16 C15 C  0 1 Y N N N N N 19.713 18.746 17.608 -0.860 -3.419 1.045  C16 A1IRA 15 
A1IRA C17 C16 C  0 1 Y N N N N N 19.085 17.538 17.925 -2.051 -3.204 1.744  C17 A1IRA 16 
A1IRA C18 C17 C  0 1 Y N N N N N 18.374 17.381 19.102 -2.519 -4.167 2.617  C18 A1IRA 17 
A1IRA C19 C18 C  0 1 Y N N N N N 18.294 18.427 19.987 -1.812 -5.341 2.799  C19 A1IRA 18 
A1IRA C20 C19 C  0 1 Y N N N N N 18.907 19.630 19.701 -0.631 -5.561 2.110  C20 A1IRA 19 
A1IRA C21 C20 C  0 1 Y N N N N N 19.605 19.815 18.512 -0.155 -4.611 1.231  C21 A1IRA 20 
A1IRA C22 C21 C  0 1 N N N N N N 20.279 21.145 18.293 1.127  -4.855 0.477  C22 A1IRA 21 
A1IRA C23 C22 C  0 1 Y N N N N N 20.256 18.040 13.938 -2.081 -1.222 -1.116 C23 A1IRA 22 
A1IRA C24 C23 C  0 1 Y N N N N N 21.557 17.833 13.488 -2.600 -2.128 -2.034 C24 A1IRA 23 
A1IRA C25 C24 C  0 1 Y N N N N N 21.730 17.322 12.221 -3.610 -1.739 -2.886 C25 A1IRA 24 
A1IRA C26 C25 C  0 1 Y N N N N N 20.617 17.056 11.420 -4.117 -0.446 -2.838 C26 A1IRA 25 
A1IRA C27 C26 C  0 1 Y N N N N N 19.323 17.282 11.832 -3.616 0.466  -1.935 C27 A1IRA 26 
A1IRA C28 C27 C  0 1 Y N N N N N 19.137 17.780 13.131 -2.592 0.086  -1.066 C28 A1IRA 27 
A1IRA C29 C28 C  0 1 Y N N N N N 17.784 20.963 8.968  3.451  2.055  1.186  C29 A1IRA 28 
A1IRA C30 C29 C  0 1 Y N N N N N 18.038 22.217 8.444  4.639  1.446  0.826  C30 A1IRA 29 
A1IRA C9  C30 C  0 1 Y N N N N N 13.870 17.559 12.937 -2.382 4.827  1.201  C9  A1IRA 30 
A1IRA F1  F1  F  0 1 N N N N N N 21.537 21.161 18.759 1.643  -6.108 0.828  F1  A1IRA 31 
A1IRA F2  F2  F  0 1 N N N N N N 19.683 22.130 18.954 0.873  -4.825 -0.898 F2  A1IRA 32 
A1IRA F3  F3  F  0 1 N N N N N N 20.334 21.512 17.012 2.056  -3.861 0.802  F3  A1IRA 33 
A1IRA N1  N1  N  0 1 Y N N N N N 18.357 18.516 15.112 -0.980 -0.067 0.490  N1  A1IRA 34 
A1IRA N2  N2  N  0 1 Y N N N N N 19.744 18.520 15.142 -1.093 -1.302 -0.157 N2  A1IRA 35 
A1IRA O1  O1  O  0 1 N N N N N N 17.163 25.829 8.977  6.449  0.484  -2.328 O1  A1IRA 36 
A1IRA O2  O2  O  0 1 N N N N N N 16.702 24.920 6.730  6.743  -0.316 -0.005 O2  A1IRA 37 
A1IRA O3  O3  O  0 1 N N N N N N 16.870 19.057 11.504 0.332  2.544  0.347  O3  A1IRA 38 
A1IRA O4  O4  O  0 1 N N N N N N 12.024 17.789 11.445 -1.610 6.956  1.764  O4  A1IRA 39 
A1IRA O5  O5  O  0 1 N N N N N N 11.699 16.757 13.408 -3.814 6.703  1.842  O5  A1IRA 40 
A1IRA O6  O6  O  0 1 N N N N N N 21.599 19.235 16.227 0.734  -2.538 -0.416 O6  A1IRA 41 
A1IRA S1  S1  S  0 1 N N N N N N 17.428 24.843 7.964  6.600  0.746  -0.939 S1  A1IRA 42 
A1IRA CL1 CL1 CL 0 0 N N N N N N 19.152 16.174 16.852 -2.939 -1.730 1.517  CL1 A1IRA 43 
A1IRA CL2 CL2 CL 0 0 N N N N N N 20.888 16.408 9.821  -5.389 0.023  -3.922 CL2 A1IRA 44 
A1IRA H3  H1  H  0 1 N N N N N N 19.334 24.120 6.774  7.658  2.881  -1.285 H3  A1IRA 45 
A1IRA H1  H2  H  0 1 N N N N N N 19.397 25.871 7.169  7.869  2.305  0.386  H1  A1IRA 46 
A1IRA H2  H3  H  0 1 N N N N N N 19.730 24.651 8.444  8.849  1.607  -0.927 H2  A1IRA 47 
A1IRA H4  H4  H  0 1 N N N N N N 15.267 23.821 9.558  4.711  2.292  -2.439 H4  A1IRA 48 
A1IRA H5  H5  H  0 1 N N N N N N 14.837 21.573 10.465 2.598  3.380  -1.797 H5  A1IRA 49 
A1IRA H7  H6  H  0 1 N N N N N N 15.239 19.262 10.294 1.440  3.639  1.703  H7  A1IRA 50 
A1IRA H6  H7  H  0 1 N N N N N N 16.727 18.627 9.514  1.308  4.344  0.074  H6  A1IRA 51 
A1IRA H8  H8  H  0 1 N N N N N N 14.327 18.598 11.115 -0.239 4.982  1.098  H8  A1IRA 52 
A1IRA H9  H9  H  0 1 N N N N N N 13.718 16.588 14.842 -4.485 4.372  1.213  H9  A1IRA 53 
A1IRA H10 H10 H  0 1 N N N N N N 16.087 16.902 15.398 -4.173 2.039  0.516  H10 A1IRA 54 
A1IRA H11 H11 H  0 1 N N N N N N 17.886 16.443 19.322 -3.439 -4.003 3.158  H11 A1IRA 55 
A1IRA H12 H12 H  0 1 N N N N N N 17.749 18.308 20.912 -2.182 -6.091 3.482  H12 A1IRA 56 
A1IRA H13 H13 H  0 1 N N N N N N 18.844 20.441 20.412 -0.084 -6.480 2.257  H13 A1IRA 57 
A1IRA H14 H14 H  0 1 N N N N N N 22.406 18.066 14.114 -2.212 -3.135 -2.080 H14 A1IRA 58 
A1IRA H15 H15 H  0 1 N N N N N N 22.724 17.127 11.847 -4.012 -2.445 -3.598 H15 A1IRA 59 
A1IRA H16 H16 H  0 1 N N N N N N 18.484 17.084 11.181 -4.012 1.470  -1.902 H16 A1IRA 60 
A1IRA H17 H17 H  0 1 N N N N N N 18.485 20.159 8.797  3.098  1.989  2.204  H17 A1IRA 61 
A1IRA H18 H18 H  0 1 N N N N N N 18.936 22.397 7.872  5.212  0.903  1.562  H18 A1IRA 62 
A1IRA H19 H19 H  0 1 N N N N N N 10.816 16.679 13.065 -3.889 7.628  2.115  H19 A1IRA 63 
# 
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 
A1IRA C1  S1  SING N N 1  
A1IRA S1  O1  DOUB N N 2  
A1IRA S1  O2  DOUB N N 3  
A1IRA S1  C2  SING N N 4  
A1IRA C2  C3  DOUB Y N 5  
A1IRA C3  C4  SING Y N 6  
A1IRA C4  C5  DOUB Y N 7  
A1IRA C5  C6  SING N N 8  
A1IRA C6  O3  SING N N 9  
A1IRA O3  C7  SING N N 10 
A1IRA C7  C8  DOUB Y N 11 
A1IRA C8  C9  SING Y N 12 
A1IRA C9  C10 SING N N 13 
A1IRA C10 O4  DOUB N N 14 
A1IRA C10 O5  SING N N 15 
A1IRA C9  C11 DOUB Y N 16 
A1IRA C11 C12 SING Y N 17 
A1IRA C12 C13 DOUB Y N 18 
A1IRA C13 C14 SING N N 19 
A1IRA C14 N1  DOUB Y N 20 
A1IRA N1  N2  SING Y N 21 
A1IRA N2  C15 SING N N 22 
A1IRA C15 O6  DOUB N N 23 
A1IRA C15 C16 SING N N 24 
A1IRA C16 C17 DOUB Y N 25 
A1IRA C17 CL1 SING N N 26 
A1IRA C17 C18 SING Y N 27 
A1IRA C18 C19 DOUB Y N 28 
A1IRA C19 C20 SING Y N 29 
A1IRA C20 C21 DOUB Y N 30 
A1IRA C21 C22 SING N N 31 
A1IRA C22 F1  SING N N 32 
A1IRA C22 F2  SING N N 33 
A1IRA C22 F3  SING N N 34 
A1IRA N2  C23 SING Y N 35 
A1IRA C23 C24 DOUB Y N 36 
A1IRA C24 C25 SING Y N 37 
A1IRA C25 C26 DOUB Y N 38 
A1IRA C26 CL2 SING N N 39 
A1IRA C26 C27 SING Y N 40 
A1IRA C27 C28 DOUB Y N 41 
A1IRA C5  C29 SING Y N 42 
A1IRA C29 C30 DOUB Y N 43 
A1IRA C2  C30 SING Y N 44 
A1IRA C7  C13 SING Y N 45 
A1IRA C14 C28 SING Y N 46 
A1IRA C16 C21 SING Y N 47 
A1IRA C23 C28 SING Y N 48 
A1IRA C1  H3  SING N N 49 
A1IRA C1  H1  SING N N 50 
A1IRA C1  H2  SING N N 51 
A1IRA C3  H4  SING N N 52 
A1IRA C4  H5  SING N N 53 
A1IRA C6  H7  SING N N 54 
A1IRA C6  H6  SING N N 55 
A1IRA C8  H8  SING N N 56 
A1IRA C11 H9  SING N N 57 
A1IRA C12 H10 SING N N 58 
A1IRA C18 H11 SING N N 59 
A1IRA C19 H12 SING N N 60 
A1IRA C20 H13 SING N N 61 
A1IRA C24 H14 SING N N 62 
A1IRA C25 H15 SING N N 63 
A1IRA C27 H16 SING N N 64 
A1IRA C29 H17 SING N N 65 
A1IRA C30 H18 SING N N 66 
A1IRA O5  H19 SING N N 67 
# 
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 
A1IRA InChI            InChI                1.06  "InChI=1S/C30H19Cl2F3N2O6S/c1-44(41,42)19-9-5-16(6-10-19)15-43-25-13-17(29(39)40)7-11-20(25)27-21-14-18(31)8-12-24(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)" 
A1IRA InChIKey         InChI                1.06  XFMUGFWLWHPCIK-UHFFFAOYSA-N                                                                                                                                                                      
A1IRA SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)c1ccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)cc1"                                                                                                           
A1IRA SMILES           CACTVS               3.385 "C[S](=O)(=O)c1ccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)cc1"                                                                                                           
A1IRA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                             
A1IRA SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IRA 
_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-methylsulfonylphenyl)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 
A1IRA "Create component" 2024-10-04 PDBE 
A1IRA "Initial release"  2025-10-15 RCSB 
# 
