data_A1IRD
# 
_chem_comp.id                                    A1IRD 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(pyrimidin-2-ylmethoxy)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H15 Cl2 F3 N4 O4" 
_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                        587.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRD 
_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        9GZE 
_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 
A1IRD N1  N1  N  0 1 Y N N N N N -10.305 -6.690  37.512 0.020  -0.012 0.386  N1  A1IRD 1  
A1IRD C2  C1  C  0 1 Y N N N N N -11.517 -11.415 38.821 5.051  0.573  1.263  C2  A1IRD 2  
A1IRD O2  O1  O  0 1 N N N N N N -11.434 -13.533 39.811 7.098  1.596  2.127  O2  A1IRD 3  
A1IRD N3  N2  N  0 1 Y N N N N N -7.932  -8.754  43.115 2.408  -4.052 -2.115 N3  A1IRD 4  
A1IRD C4  C2  C  0 1 Y N N N N N -11.546 -9.302  37.684 3.054  1.870  0.937  C4  A1IRD 5  
A1IRD N4  N3  N  0 1 Y N N N N N -9.847  -7.537  43.822 1.611  -4.618 -0.030 N4  A1IRD 6  
A1IRD C5  C3  C  0 1 Y N N N N N -10.874 -8.693  38.738 2.394  0.731  0.472  C5  A1IRD 7  
A1IRD C6  C4  C  0 1 Y N N N N N -10.645 -7.239  38.678 0.978  0.817  0.051  C6  A1IRD 8  
A1IRD N2  N4  N  0 1 Y N N N N N -10.241 -5.333  37.696 -1.185 0.387  -0.202 N2  A1IRD 9  
A1IRD O4  O2  O  0 1 N N N N N N -9.909  -8.853  40.885 2.430  -1.603 -0.041 O4  A1IRD 10 
A1IRD C7  C5  C  0 1 N N N N N N -9.872  -4.481  36.655 -2.368 -0.243 -0.062 C7  A1IRD 11 
A1IRD C8  C6  C  0 1 Y N N N N N -10.027 -4.952  35.252 -3.322 0.200  0.973  C8  A1IRD 12 
A1IRD C1  C7  C  0 1 N N N N N N -11.886 -12.864 38.881 6.463  0.493  1.685  C1  A1IRD 13 
A1IRD C10 C8  C  0 1 Y N N N N N -11.472 -5.737  33.486 -3.851 1.594  2.859  C10 A1IRD 14 
A1IRD C11 C9  C  0 1 Y N N N N N -10.380 -5.833  32.651 -5.113 1.030  2.917  C11 A1IRD 15 
A1IRD C12 C10 C  0 1 Y N N N N N -9.110  -5.505  33.100 -5.483 0.051  2.012  C12 A1IRD 16 
A1IRD C13 C11 C  0 1 Y N N N N N -8.917  -5.063  34.401 -4.597 -0.368 1.042  C13 A1IRD 17 
A1IRD C14 C12 C  0 1 N N N N N N -7.540  -4.713  34.870 -5.003 -1.434 0.057  C14 A1IRD 18 
A1IRD C15 C13 C  0 1 Y N N N N N -10.639 -4.991  38.973 -0.970 1.527  -0.947 C15 A1IRD 19 
A1IRD C16 C14 C  0 1 Y N N N N N -10.769 -3.754  39.606 -1.794 2.335  -1.723 C16 A1IRD 20 
A1IRD C17 C15 C  0 1 Y N N N N N -11.207 -3.751  40.913 -1.272 3.437  -2.361 C17 A1IRD 21 
A1IRD C18 C16 C  0 1 Y N N N N N -11.505 -4.955  41.557 0.076  3.753  -2.238 C18 A1IRD 22 
A1IRD C19 C17 C  0 1 Y N N N N N -11.378 -6.187  40.946 0.909  2.965  -1.474 C19 A1IRD 23 
A1IRD C20 C18 C  0 1 Y N N N N N -10.928 -6.214  39.622 0.393  1.845  -0.821 C20 A1IRD 24 
A1IRD C21 C19 C  0 1 Y N N N N N -10.566 -9.469  39.869 3.071  -0.493 0.411  C21 A1IRD 25 
A1IRD C22 C20 C  0 1 N N N N N N -10.122 -9.346  42.215 3.213  -2.788 -0.192 C22 A1IRD 26 
A1IRD C23 C21 C  0 1 Y N N N N N -9.253  -8.511  43.114 2.369  -3.873 -0.809 C23 A1IRD 27 
A1IRD C24 C22 C  0 1 Y N N N N N -7.180  -7.995  43.924 1.680  -4.994 -2.692 C24 A1IRD 28 
A1IRD C25 C23 C  0 1 Y N N N N N -7.706  -6.996  44.697 0.870  -5.798 -1.905 C25 A1IRD 29 
A1IRD C26 C24 C  0 1 Y N N N N N -9.058  -6.797  44.611 0.856  -5.580 -0.536 C26 A1IRD 30 
A1IRD C27 C25 C  0 1 Y N N N N N -10.876 -10.819 39.901 4.393  -0.571 0.805  C27 A1IRD 31 
A1IRD C3  C26 C  0 1 Y N N N N N -11.864 -10.648 37.724 4.371  1.793  1.329  C3  A1IRD 32 
A1IRD C9  C27 C  0 1 Y N N N N N -11.288 -5.308  34.788 -2.953 1.185  1.893  C9  A1IRD 33 
A1IRD F1  F1  F  0 1 N N N N N N -7.324  -5.086  36.138 -6.313 -1.842 0.326  F1  A1IRD 34 
A1IRD F2  F2  F  0 1 N N N N N N -7.300  -3.408  34.843 -4.931 -0.921 -1.242 F2  A1IRD 35 
A1IRD F3  F3  F  0 1 N N N N N N -6.583  -5.293  34.139 -4.140 -2.529 0.174  F3  A1IRD 36 
A1IRD O1  O3  O  0 1 N N N N N N -12.676 -13.296 38.028 7.053  -0.568 1.633  O1  A1IRD 37 
A1IRD O3  O4  O  0 1 N N N N N N -9.463  -3.367  36.903 -2.649 -1.176 -0.789 O3  A1IRD 38 
A1IRD CL1 CL1 CL 0 0 N N N N N N -12.670 -5.202  35.833 -1.369 1.893  1.823  CL1 A1IRD 39 
A1IRD CL2 CL2 CL 0 0 N N N N N N -12.056 -4.887  43.214 0.713  5.147  -3.052 CL2 A1IRD 40 
A1IRD H15 H1  H  0 1 N N N N N N -11.784 -14.415 39.766 8.023  1.494  2.392  H15 A1IRD 41 
A1IRD H2  H2  H  0 1 N N N N N N -11.824 -8.715  36.821 2.531  2.813  0.988  H2  A1IRD 42 
A1IRD H3  H3  H  0 1 N N N N N N -12.458 -5.993  33.129 -3.568 2.355  3.571  H3  A1IRD 43 
A1IRD H4  H4  H  0 1 N N N N N N -10.515 -6.168  31.633 -5.812 1.353  3.675  H4  A1IRD 44 
A1IRD H5  H5  H  0 1 N N N N N N -8.265  -5.594  32.433 -6.470 -0.385 2.063  H5  A1IRD 45 
A1IRD H6  H6  H  0 1 N N N N N N -10.535 -2.834  39.091 -2.843 2.097  -1.825 H6  A1IRD 46 
A1IRD H7  H7  H  0 1 N N N N N N -11.320 -2.816  41.441 -1.915 4.062  -2.963 H7  A1IRD 47 
A1IRD H8  H8  H  0 1 N N N N N N -11.618 -7.099  41.473 1.956  3.214  -1.381 H8  A1IRD 48 
A1IRD H9  H9  H  0 1 N N N N N N -11.179 -9.237  42.498 4.066  -2.580 -0.837 H9  A1IRD 49 
A1IRD H10 H10 H  0 1 N N N N N N -9.832  -10.405 42.280 3.568  -3.116 0.785  H10 A1IRD 50 
A1IRD H11 H11 H  0 1 N N N N N N -6.117  -8.179  43.968 1.717  -5.135 -3.762 H11 A1IRD 51 
A1IRD H12 H12 H  0 1 N N N N N N -7.085  -6.394  45.344 0.265  -6.575 -2.348 H12 A1IRD 52 
A1IRD H13 H13 H  0 1 N N N N N N -9.506  -6.012  45.203 0.237  -6.187 0.108  H13 A1IRD 53 
A1IRD H14 H14 H  0 1 N N N N N N -10.619 -11.410 40.768 4.917  -1.514 0.758  H14 A1IRD 54 
A1IRD H1  H15 H  0 1 N N N N N N -12.386 -11.102 36.894 4.879  2.675  1.687  H1  A1IRD 55 
# 
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 
A1IRD C11 C12 DOUB Y N 1  
A1IRD C11 C10 SING Y N 2  
A1IRD C12 C13 SING Y N 3  
A1IRD C10 C9  DOUB Y N 4  
A1IRD F3  C14 SING N N 5  
A1IRD C13 C14 SING N N 6  
A1IRD C13 C8  DOUB Y N 7  
A1IRD C9  C8  SING Y N 8  
A1IRD C9  CL1 SING N N 9  
A1IRD F2  C14 SING N N 10 
A1IRD C14 F1  SING N N 11 
A1IRD C8  C7  SING N N 12 
A1IRD C7  O3  DOUB N N 13 
A1IRD C7  N2  SING N N 14 
A1IRD N1  N2  SING Y N 15 
A1IRD N1  C6  DOUB Y N 16 
A1IRD C4  C3  DOUB Y N 17 
A1IRD C4  C5  SING Y N 18 
A1IRD N2  C15 SING Y N 19 
A1IRD C3  C2  SING Y N 20 
A1IRD O1  C1  DOUB N N 21 
A1IRD C6  C5  SING N N 22 
A1IRD C6  C20 SING Y N 23 
A1IRD C5  C21 DOUB Y N 24 
A1IRD C2  C1  SING N N 25 
A1IRD C2  C27 DOUB Y N 26 
A1IRD C1  O2  SING N N 27 
A1IRD C15 C16 DOUB Y N 28 
A1IRD C15 C20 SING Y N 29 
A1IRD C16 C17 SING Y N 30 
A1IRD C20 C19 DOUB Y N 31 
A1IRD C21 C27 SING Y N 32 
A1IRD C21 O4  SING N N 33 
A1IRD O4  C22 SING N N 34 
A1IRD C17 C18 DOUB Y N 35 
A1IRD C19 C18 SING Y N 36 
A1IRD C18 CL2 SING N N 37 
A1IRD C22 C23 SING N N 38 
A1IRD C23 N3  DOUB Y N 39 
A1IRD C23 N4  SING Y N 40 
A1IRD N3  C24 SING Y N 41 
A1IRD N4  C26 DOUB Y N 42 
A1IRD C24 C25 DOUB Y N 43 
A1IRD C26 C25 SING Y N 44 
A1IRD O2  H15 SING N N 45 
A1IRD C4  H2  SING N N 46 
A1IRD C10 H3  SING N N 47 
A1IRD C11 H4  SING N N 48 
A1IRD C12 H5  SING N N 49 
A1IRD C16 H6  SING N N 50 
A1IRD C17 H7  SING N N 51 
A1IRD C19 H8  SING N N 52 
A1IRD C22 H9  SING N N 53 
A1IRD C22 H10 SING N N 54 
A1IRD C24 H11 SING N N 55 
A1IRD C25 H12 SING N N 56 
A1IRD C26 H13 SING N N 57 
A1IRD C27 H14 SING N N 58 
A1IRD C3  H1  SING N N 59 
# 
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 
A1IRD InChI            InChI                1.06  "InChI=1S/C27H15Cl2F3N4O4/c28-15-6-8-20-17(12-15)24(35-36(20)25(37)23-18(27(30,31)32)3-1-4-19(23)29)16-7-5-14(26(38)39)11-21(16)40-13-22-33-9-2-10-34-22/h1-12H,13H2,(H,38,39)" 
A1IRD InChIKey         InChI                1.06  RDQDRNZBJPMAKJ-UHFFFAOYSA-N                                                                                                                                                     
A1IRD SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ncccn2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                      
A1IRD SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ncccn2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                      
A1IRD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCc5ncccn5)C(=O)O)Cl)C(F)(F)F"                                                                                                    
A1IRD SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCc5ncccn5)C(=O)O)Cl)C(F)(F)F"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IRD 
_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-(pyrimidin-2-ylmethoxy)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 
A1IRD "Create component" 2024-10-04 PDBE 
A1IRD "Initial release"  2025-10-15 RCSB 
# 
