data_A1IRG
# 
_chem_comp.id                                    A1IRG 
_chem_comp.name                                  "3-(1,3-benzodioxol-4-ylmethoxy)-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                               "C30 H17 Cl2 F3 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-06 
_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                        629.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRG 
_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        9GW8 
_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 
A1IRG N1  N1  N  0 1 Y N N N N N 18.041 18.074 14.937 -0.330 0.366  -0.263 N1  A1IRG 1  
A1IRG C1  C1  C  0 1 N N N N N N 12.030 16.831 12.709 5.402  3.397  -1.457 C1  A1IRG 2  
A1IRG C2  C2  C  0 1 Y N N N N N 13.486 17.108 12.961 4.060  2.915  -1.074 C2  A1IRG 3  
A1IRG C3  C3  C  0 1 Y N N N N N 14.069 16.722 14.158 2.961  3.775  -1.151 C3  A1IRG 4  
A1IRG O1  O1  O  0 1 N N N N N N 11.444 16.020 13.495 6.357  2.650  -1.390 O1  A1IRG 5  
A1IRG N2  N2  N  0 1 Y N N N N N 19.426 18.058 14.918 -1.622 0.271  0.262  N2  A1IRG 6  
A1IRG C4  C4  C  0 1 Y N N N N N 15.407 16.962 14.394 1.708  3.329  -0.796 C4  A1IRG 7  
A1IRG C5  C5  C  0 1 Y N N N N N 16.192 17.618 13.445 1.533  2.016  -0.357 C5  A1IRG 8  
A1IRG C6  C6  C  0 1 Y N N N N N 17.627 17.767 13.718 0.185  1.537  0.024  C6  A1IRG 9  
A1IRG C7  C7  C  0 1 N N N N N N 20.171 18.335 16.067 -2.434 -0.799 0.149  C7  A1IRG 10 
A1IRG C8  C8  C  0 1 Y N N N N N 19.444 18.229 17.370 -3.423 -0.863 -0.945 C8  A1IRG 11 
A1IRG C9  C9  C  0 1 Y N N N N N 18.844 17.017 17.698 -3.435 0.119  -1.939 C9  A1IRG 12 
A1IRG C10 C10 C  0 1 Y N N N N N 18.164 16.857 18.893 -4.363 0.052  -2.960 C10 A1IRG 13 
A1IRG C11 C11 C  0 1 Y N N N N N 18.093 17.915 19.775 -5.279 -0.983 -2.998 C11 A1IRG 14 
A1IRG O2  O2  O  0 1 N N N N N N 11.509 17.360 11.686 5.567  4.666  -1.880 O2  A1IRG 15 
A1IRG C12 C12 C  0 1 Y N N N N N 18.693 19.124 19.476 -5.273 -1.959 -2.016 C12 A1IRG 16 
A1IRG C13 C13 C  0 1 Y N N N N N 19.363 19.299 18.271 -4.348 -1.909 -0.995 C13 A1IRG 17 
A1IRG C14 C14 C  0 1 N N N N N N 20.020 20.623 17.997 -4.339 -2.976 0.069  C14 A1IRG 18 
A1IRG C15 C15 C  0 1 Y N N N N N 19.900 17.652 13.677 -1.935 1.445  0.914  C15 A1IRG 19 
A1IRG C16 C16 C  0 1 Y N N N N N 21.185 17.450 13.177 -3.058 1.889  1.602  C16 A1IRG 20 
A1IRG C17 C17 C  0 1 Y N N N N N 21.308 17.005 11.882 -3.069 3.149  2.159  C17 A1IRG 21 
A1IRG C18 C18 C  0 1 Y N N N N N 20.165 16.805 11.105 -1.964 3.983  2.041  C18 A1IRG 22 
A1IRG C19 C19 C  0 1 Y N N N N N 18.893 17.032 11.570 -0.842 3.561  1.363  C19 A1IRG 23 
A1IRG C20 C20 C  0 1 Y N N N N N 18.754 17.452 12.895 -0.817 2.288  0.793  C20 A1IRG 24 
A1IRG C21 C21 C  0 1 Y N N N N N 15.597 17.995 12.230 2.632  1.151  -0.279 C21 A1IRG 25 
A1IRG O3  O3  O  0 1 N N N N N N 21.355 18.571 15.972 -2.352 -1.712 0.948  O3  A1IRG 26 
A1IRG C22 C22 C  0 1 N N N N N N 15.767 19.108 10.157 3.604  -0.986 0.097  C22 A1IRG 27 
A1IRG C23 C23 C  0 1 Y N N N N N 16.812 19.934 9.473  3.200  -2.383 0.490  C23 A1IRG 28 
A1IRG O4  O4  O  0 1 N N N N N N 16.407 18.588 11.316 2.462  -0.128 0.148  O4  A1IRG 29 
A1IRG C24 C24 C  0 1 Y N N N N N 18.006 19.375 9.019  1.870  -2.678 0.725  C24 A1IRG 30 
A1IRG C25 C25 C  0 1 Y N N N N N 18.956 20.145 8.366  1.496  -3.959 1.085  C25 A1IRG 31 
A1IRG C26 C26 C  0 1 Y N N N N N 18.754 21.501 8.150  2.451  -4.951 1.213  C26 A1IRG 32 
A1IRG C27 C27 C  0 1 Y N N N N N 17.568 22.024 8.588  3.786  -4.663 0.979  C27 A1IRG 33 
A1IRG C28 C28 C  0 1 Y N N N N N 16.627 21.273 9.250  4.162  -3.374 0.610  C28 A1IRG 34 
A1IRG C29 C29 C  0 1 N N N N N N 15.813 23.330 9.105  5.910  -4.725 0.291  C29 A1IRG 35 
A1IRG C30 C30 C  0 1 Y N N N N N 14.257 17.747 11.992 3.888  1.598  -0.641 C30 A1IRG 36 
A1IRG O5  O5  O  0 1 N N N N N N 15.525 22.021 9.593  5.515  -3.348 0.433  O5  A1IRG 37 
A1IRG F1  F1  F  0 1 N N N N N N 19.866 21.035 16.741 -5.350 -3.907 -0.195 F1  A1IRG 38 
A1IRG F2  F2  F  0 1 N N N N N N 21.332 20.579 18.196 -3.099 -3.623 0.071  F2  A1IRG 39 
A1IRG F3  F3  F  0 1 N N N N N N 19.575 21.589 18.797 -4.561 -2.390 1.320  F3  A1IRG 40 
A1IRG O6  O6  O  0 1 N N N N N N 17.111 23.322 8.491  4.903  -5.445 1.035  O6  A1IRG 41 
A1IRG CL1 CL1 CL 0 0 N N N N N N 18.912 15.666 16.602 -2.286 1.420  -1.891 CL1 A1IRG 42 
A1IRG CL2 CL2 CL 0 0 N N N N N N 20.356 16.247 9.463  -2.000 5.567  2.750  CL2 A1IRG 43 
A1IRG H1  H1  H  0 1 N N N N N N 13.472 16.230 14.911 3.094  4.792  -1.490 H1  A1IRG 44 
A1IRG H2  H2  H  0 1 N N N N N N 15.852 16.639 15.324 0.861  3.995  -0.856 H2  A1IRG 45 
A1IRG H3  H3  H  0 1 N N N N N N 17.694 15.914 19.132 -4.374 0.810  -3.729 H3  A1IRG 46 
A1IRG H4  H4  H  0 1 N N N N N N 17.563 17.798 20.709 -6.003 -1.031 -3.798 H4  A1IRG 47 
A1IRG H17 H5  H  0 1 N N N N N N 10.613 17.059 11.595 6.464  4.935  -2.119 H17 A1IRG 48 
A1IRG H5  H6  H  0 1 N N N N N N 18.641 19.938 20.184 -5.991 -2.765 -2.053 H5  A1IRG 49 
A1IRG H6  H7  H  0 1 N N N N N N 22.056 17.637 13.787 -3.922 1.248  1.699  H6  A1IRG 50 
A1IRG H7  H8  H  0 1 N N N N N N 22.286 16.811 11.467 -3.943 3.491  2.693  H7  A1IRG 51 
A1IRG H8  H9  H  0 1 N N N N N N 18.031 16.891 10.934 0.014  4.213  1.273  H8  A1IRG 52 
A1IRG H10 H10 H  0 1 N N N N N N 15.431 18.291 9.502  4.365  -0.620 0.786  H10 A1IRG 53 
A1IRG H9  H11 H  0 1 N N N N N N 14.905 19.731 10.438 4.006  -0.995 -0.916 H9  A1IRG 54 
A1IRG H11 H12 H  0 1 N N N N N N 18.194 18.324 9.179  1.122  -1.906 0.627  H11 A1IRG 55 
A1IRG H12 H13 H  0 1 N N N N N N 19.868 19.682 8.020  0.456  -4.186 1.268  H12 A1IRG 56 
A1IRG H13 H14 H  0 1 N N N N N N 19.497 22.113 7.660  2.156  -5.951 1.495  H13 A1IRG 57 
A1IRG H15 H15 H  0 1 N N N N N N 15.055 23.623 8.363  5.904  -5.030 -0.755 H15 A1IRG 58 
A1IRG H14 H16 H  0 1 N N N N N N 15.804 24.046 9.940  6.896  -4.884 0.729  H14 A1IRG 59 
A1IRG H16 H17 H  0 1 N N N N N N 13.809 18.048 11.057 4.736  0.932  -0.586 H16 A1IRG 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 
A1IRG O1  C1  DOUB N N 1  
A1IRG C1  O2  SING N N 2  
A1IRG C1  C2  SING N N 3  
A1IRG C2  C3  DOUB Y N 4  
A1IRG C3  C4  SING Y N 5  
A1IRG C4  C5  DOUB Y N 6  
A1IRG C5  C6  SING N N 7  
A1IRG C6  N1  DOUB Y N 8  
A1IRG N1  N2  SING Y N 9  
A1IRG N2  C7  SING N N 10 
A1IRG C7  O3  DOUB N N 11 
A1IRG C7  C8  SING N N 12 
A1IRG C8  C9  DOUB Y N 13 
A1IRG C9  CL1 SING N N 14 
A1IRG C9  C10 SING Y N 15 
A1IRG C10 C11 DOUB Y N 16 
A1IRG C11 C12 SING Y N 17 
A1IRG C12 C13 DOUB Y N 18 
A1IRG C13 C14 SING N N 19 
A1IRG C14 F1  SING N N 20 
A1IRG C14 F2  SING N N 21 
A1IRG C14 F3  SING N N 22 
A1IRG N2  C15 SING Y N 23 
A1IRG C15 C16 DOUB Y N 24 
A1IRG C16 C17 SING Y N 25 
A1IRG C17 C18 DOUB Y N 26 
A1IRG C18 CL2 SING N N 27 
A1IRG C18 C19 SING Y N 28 
A1IRG C19 C20 DOUB Y N 29 
A1IRG C5  C21 SING Y N 30 
A1IRG C21 O4  SING N N 31 
A1IRG O4  C22 SING N N 32 
A1IRG C22 C23 SING N N 33 
A1IRG C23 C24 DOUB Y N 34 
A1IRG C24 C25 SING Y N 35 
A1IRG C25 C26 DOUB Y N 36 
A1IRG C26 C27 SING Y N 37 
A1IRG C27 C28 DOUB Y N 38 
A1IRG C28 O5  SING N N 39 
A1IRG O5  C29 SING N N 40 
A1IRG C29 O6  SING N N 41 
A1IRG C21 C30 DOUB Y N 42 
A1IRG C2  C30 SING Y N 43 
A1IRG C6  C20 SING Y N 44 
A1IRG C23 C28 SING Y N 45 
A1IRG C8  C13 SING Y N 46 
A1IRG C15 C20 SING Y N 47 
A1IRG C27 O6  SING N N 48 
A1IRG C3  H1  SING N N 49 
A1IRG C4  H2  SING N N 50 
A1IRG C10 H3  SING N N 51 
A1IRG C11 H4  SING N N 52 
A1IRG O2  H17 SING N N 53 
A1IRG C12 H5  SING N N 54 
A1IRG C16 H6  SING N N 55 
A1IRG C17 H7  SING N N 56 
A1IRG C19 H8  SING N N 57 
A1IRG C22 H10 SING N N 58 
A1IRG C22 H9  SING N N 59 
A1IRG C24 H11 SING N N 60 
A1IRG C25 H12 SING N N 61 
A1IRG C26 H13 SING N N 62 
A1IRG C29 H15 SING N N 63 
A1IRG C29 H14 SING N N 64 
A1IRG C30 H16 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 
A1IRG InChI            InChI                1.06  "InChI=1S/C30H17Cl2F3N2O6/c31-17-8-10-22-19(12-17)26(36-37(22)28(38)25-20(30(33,34)35)4-2-5-21(25)32)18-9-7-15(29(39)40)11-24(18)41-13-16-3-1-6-23-27(16)43-14-42-23/h1-12H,13-14H2,(H,39,40)" 
A1IRG InChIKey         InChI                1.06  TYVMOSTVNXQUSK-UHFFFAOYSA-N                                                                                                                                                                    
A1IRG SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2cccc3OCOc23)c1)c4nn(C(=O)c5c(Cl)cccc5C(F)(F)F)c6ccc(Cl)cc46"                                                                                                                
A1IRG SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2cccc3OCOc23)c1)c4nn(C(=O)c5c(Cl)cccc5C(F)(F)F)c6ccc(Cl)cc46"                                                                                                                
A1IRG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1)OCO2)COc3cc(ccc3c4c5cc(ccc5n(n4)C(=O)c6c(cccc6Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                              
A1IRG SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1)OCO2)COc3cc(ccc3c4c5cc(ccc5n(n4)C(=O)c6c(cccc6Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IRG 
_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        "3-(1,3-benzodioxol-4-ylmethoxy)-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 
A1IRG "Create component" 2024-10-06 PDBE 
A1IRG "Initial release"  2025-10-08 RCSB 
# 
