data_A1IPR
# 
_chem_comp.id                                    A1IPR 
_chem_comp.name                                  "4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-6-(trifluoromethyl)indazol-3-yl]-3-phenylmethoxy-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H17 Cl F6 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-26 
_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                        618.910 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IPR 
_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        9GVS 
_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 
A1IPR CL1 CL1 CL 0 0 N N N N N N -13.252 -5.170  35.851 1.190  -1.097 2.325  CL1 A1IPR 1  
A1IPR C2  C1  C  0 1 Y N N N N N -11.805 -11.816 38.507 -5.252 -1.522 1.076  C2  A1IPR 2  
A1IPR C3  C2  C  0 1 Y N N N N N -12.078 -11.022 37.399 -4.310 -2.513 1.365  C3  A1IPR 3  
A1IPR C4  C3  C  0 1 Y N N N N N -11.714 -9.689  37.407 -2.978 -2.300 1.092  C4  A1IPR 4  
A1IPR C1  C4  C  0 1 N N N N N N -12.210 -13.264 38.542 -6.679 -1.751 1.376  C1  A1IPR 5  
A1IPR C10 C5  C  0 1 Y N N N N N -12.007 -5.528  33.497 3.389  -0.054 3.509  C10 A1IPR 6  
A1IPR C11 C6  C  0 1 Y N N N N N -10.907 -5.577  32.666 4.469  0.807  3.583  C11 A1IPR 7  
A1IPR C12 C7  C  0 1 Y N N N N N -9.637  -5.315  33.160 4.699  1.727  2.574  C12 A1IPR 8  
A1IPR C13 C8  C  0 1 Y N N N N N -9.443  -5.010  34.503 3.853  1.791  1.487  C13 A1IPR 9  
A1IPR C14 C9  C  0 1 N N N N N N -8.047  -4.725  34.994 4.107  2.793  0.391  C14 A1IPR 10 
A1IPR C15 C10 C  0 1 Y N N N N N -11.034 -5.471  39.056 1.030  -1.172 -0.496 C15 A1IPR 11 
A1IPR C16 C11 C  0 1 Y N N N N N -11.264 -4.347  39.840 2.105  -1.831 -1.083 C16 A1IPR 12 
A1IPR C17 C12 C  0 1 Y N N N N N -11.685 -4.540  41.141 1.931  -3.098 -1.597 C17 A1IPR 13 
A1IPR C18 C13 C  0 1 N N N N N N -12.009 -3.374  41.990 3.097  -3.812 -2.232 C18 A1IPR 14 
A1IPR C19 C14 C  0 1 Y N N N N N -11.819 -5.820  41.675 0.693  -3.722 -1.535 C19 A1IPR 15 
A1IPR C20 C15 C  0 1 Y N N N N N -11.565 -6.938  40.918 -0.375 -3.091 -0.962 C20 A1IPR 16 
A1IPR C21 C16 C  0 1 Y N N N N N -11.173 -6.769  39.571 -0.222 -1.808 -0.435 C21 A1IPR 17 
A1IPR C22 C17 C  0 1 Y N N N N N -10.826 -9.927  39.635 -3.506 -0.099 0.233  C22 A1IPR 18 
A1IPR C23 C18 C  0 1 N N N N N N -9.353  -10.239 41.513 -4.128 1.999  -0.695 C23 A1IPR 19 
A1IPR C24 C19 C  0 1 Y N N N N N -8.468  -9.432  42.420 -3.507 3.182  -1.392 C24 A1IPR 20 
A1IPR C25 C20 C  0 1 Y N N N N N -7.209  -9.893  42.761 -3.431 3.211  -2.772 C25 A1IPR 21 
A1IPR C26 C21 C  0 1 Y N N N N N -6.390  -9.153  43.602 -2.861 4.296  -3.410 C26 A1IPR 22 
A1IPR C27 C22 C  0 1 Y N N N N N -6.822  -7.944  44.103 -2.367 5.353  -2.669 C27 A1IPR 23 
A1IPR C28 C23 C  0 1 Y N N N N N -8.072  -7.477  43.772 -2.444 5.325  -1.289 C28 A1IPR 24 
A1IPR C29 C24 C  0 1 Y N N N N N -8.893  -8.217  42.932 -3.018 4.242  -0.651 C29 A1IPR 25 
A1IPR C30 C25 C  0 1 Y N N N N N -11.189 -11.259 39.624 -4.843 -0.313 0.508  C30 A1IPR 26 
A1IPR C5  C26 C  0 1 Y N N N N N -11.020 -9.134  38.489 -2.564 -1.094 0.525  C5  A1IPR 27 
A1IPR C6  C27 C  0 1 Y N N N N N -10.830 -7.680  38.516 -1.132 -0.867 0.232  C6  A1IPR 28 
A1IPR C7  C28 C  0 1 N N N N N N -10.422 -4.616  36.799 1.854  0.983  0.241  C7  A1IPR 29 
A1IPR C8  C29 C  0 1 Y N N N N N -10.558 -4.958  35.351 2.760  0.925  1.405  C8  A1IPR 30 
A1IPR C9  C30 C  0 1 Y N N N N N -11.830 -5.223  34.836 2.536  -0.006 2.423  C9  A1IPR 31 
A1IPR F1  F1  F  0 1 N N N N N N -7.775  -3.426  35.018 5.250  3.540  0.697  F1  A1IPR 32 
A1IPR F2  F2  F  0 1 N N N N N N -7.104  -5.245  34.204 4.301  2.120  -0.820 F2  A1IPR 33 
A1IPR F3  F3  F  0 1 N N N N N N -7.808  -5.196  36.228 3.007  3.649  0.277  F3  A1IPR 34 
A1IPR F4  F4  F  0 1 N N N N N N -11.127 -3.069  42.935 3.777  -4.551 -1.259 F4  A1IPR 35 
A1IPR F5  F5  F  0 1 N N N N N N -13.161 -3.568  42.597 2.628  -4.674 -3.230 F5  A1IPR 36 
A1IPR F6  F6  F  0 1 N N N N N N -12.238 -2.295  41.263 3.966  -2.873 -2.798 F6  A1IPR 37 
A1IPR N1  N1  N  0 1 Y N N N N N -10.604 -6.996  37.404 -0.444 0.211  0.522  N1  A1IPR 38 
A1IPR N2  N2  N  0 1 Y N N N N N -10.648 -5.641  37.730 0.880  0.062  0.098  N2  A1IPR 39 
A1IPR O1  O1  O  0 1 N N N N N N -11.756 -13.961 39.471 -7.498 -0.889 1.125  O1  A1IPR 40 
A1IPR O2  O2  O  0 1 N N N N N N -13.049 -13.671 37.705 -7.073 -2.915 1.929  O2  A1IPR 41 
A1IPR O3  O3  O  0 1 N N N N N N -10.171 -3.491  37.172 1.986  1.862  -0.588 O3  A1IPR 42 
A1IPR O4  O4  O  0 1 N N N N N N -10.191 -9.387  40.713 -3.105 1.076  -0.318 O4  A1IPR 43 
A1IPR H1  H1  H  0 1 N N N N N N -12.572 -11.445 36.537 -4.627 -3.447 1.804  H1  A1IPR 44 
A1IPR H2  H2  H  0 1 N N N N N N -11.969 -9.064  36.564 -2.252 -3.068 1.316  H2  A1IPR 45 
A1IPR H3  H3  H  0 1 N N N N N N -12.995 -5.725  33.108 3.215  -0.769 4.299  H3  A1IPR 46 
A1IPR H4  H4  H  0 1 N N N N N N -11.035 -5.821  31.622 5.135  0.762  4.432  H4  A1IPR 47 
A1IPR H5  H5  H  0 1 N N N N N N -8.788  -5.348  32.493 5.544  2.397  2.639  H5  A1IPR 48 
A1IPR H6  H6  H  0 1 N N N N N N -11.118 -3.353  39.444 3.071  -1.352 -1.136 H6  A1IPR 49 
A1IPR H7  H7  H  0 1 N N N N N N -12.128 -5.935  42.703 0.573  -4.715 -1.942 H7  A1IPR 50 
A1IPR H8  H8  H  0 1 N N N N N N -11.663 -7.926  41.344 -1.335 -3.584 -0.918 H8  A1IPR 51 
A1IPR H9  H9  H  0 1 N N N N N N -9.989  -10.897 42.124 -4.658 2.338  0.195  H9  A1IPR 52 
A1IPR H10 H10 H  0 1 N N N N N N -8.724  -10.850 40.849 -4.830 1.508  -1.370 H10 A1IPR 53 
A1IPR H11 H11 H  0 1 N N N N N N -6.860  -10.837 42.369 -3.816 2.384  -3.351 H11 A1IPR 54 
A1IPR H12 H12 H  0 1 N N N N N N -5.411  -9.526  43.865 -2.800 4.318  -4.488 H12 A1IPR 55 
A1IPR H13 H13 H  0 1 N N N N N N -6.181  -7.366  44.753 -1.921 6.201  -3.168 H13 A1IPR 56 
A1IPR H14 H14 H  0 1 N N N N N N -8.416  -6.532  44.166 -2.059 6.151  -0.710 H14 A1IPR 57 
A1IPR H15 H15 H  0 1 N N N N N N -9.873  -7.842  42.675 -3.082 4.222  0.427  H15 A1IPR 58 
A1IPR H16 H16 H  0 1 N N N N N N -10.993 -11.874 40.490 -5.570 0.453  0.284  H16 A1IPR 59 
A1IPR H17 H17 H  0 1 N N N N N N -13.273 -14.575 37.894 -8.018 -3.018 2.107  H17 A1IPR 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 
A1IPR O1  C1  DOUB N N 1  
A1IPR C1  O2  SING N N 2  
A1IPR C1  C2  SING N N 3  
A1IPR C2  C3  DOUB Y N 4  
A1IPR C3  C4  SING Y N 5  
A1IPR C4  C5  DOUB Y N 6  
A1IPR C5  C6  SING N N 7  
A1IPR C6  N1  DOUB Y N 8  
A1IPR N1  N2  SING Y N 9  
A1IPR N2  C7  SING N N 10 
A1IPR C7  O3  DOUB N N 11 
A1IPR C7  C8  SING N N 12 
A1IPR C8  C9  DOUB Y N 13 
A1IPR C9  CL1 SING N N 14 
A1IPR C9  C10 SING Y N 15 
A1IPR C10 C11 DOUB Y N 16 
A1IPR C11 C12 SING Y N 17 
A1IPR C12 C13 DOUB Y N 18 
A1IPR C13 C14 SING N N 19 
A1IPR C14 F1  SING N N 20 
A1IPR C14 F2  SING N N 21 
A1IPR C14 F3  SING N N 22 
A1IPR N2  C15 SING Y N 23 
A1IPR C15 C16 DOUB Y N 24 
A1IPR C16 C17 SING Y N 25 
A1IPR C17 C18 SING N N 26 
A1IPR C18 F4  SING N N 27 
A1IPR C18 F5  SING N N 28 
A1IPR C18 F6  SING N N 29 
A1IPR C17 C19 DOUB Y N 30 
A1IPR C19 C20 SING Y N 31 
A1IPR C20 C21 DOUB Y N 32 
A1IPR C5  C22 SING Y N 33 
A1IPR C22 O4  SING N N 34 
A1IPR O4  C23 SING N N 35 
A1IPR C23 C24 SING N N 36 
A1IPR C24 C25 DOUB Y N 37 
A1IPR C25 C26 SING Y N 38 
A1IPR C26 C27 DOUB Y N 39 
A1IPR C27 C28 SING Y N 40 
A1IPR C28 C29 DOUB Y N 41 
A1IPR C22 C30 DOUB Y N 42 
A1IPR C2  C30 SING Y N 43 
A1IPR C6  C21 SING Y N 44 
A1IPR C24 C29 SING Y N 45 
A1IPR C8  C13 SING Y N 46 
A1IPR C15 C21 SING Y N 47 
A1IPR C3  H1  SING N N 48 
A1IPR C4  H2  SING N N 49 
A1IPR C10 H3  SING N N 50 
A1IPR C11 H4  SING N N 51 
A1IPR C12 H5  SING N N 52 
A1IPR C16 H6  SING N N 53 
A1IPR C19 H7  SING N N 54 
A1IPR C20 H8  SING N N 55 
A1IPR C23 H9  SING N N 56 
A1IPR C23 H10 SING N N 57 
A1IPR C25 H11 SING N N 58 
A1IPR C26 H12 SING N N 59 
A1IPR C27 H13 SING N N 60 
A1IPR C28 H14 SING N N 61 
A1IPR C29 H15 SING N N 62 
A1IPR C30 H16 SING N N 63 
A1IPR O2  H17 SING N N 64 
# 
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 
A1IPR InChI            InChI                1.06  "InChI=1S/C30H17ClF6N2O4/c31-22-8-4-7-21(30(35,36)37)25(22)27(40)39-23-14-18(29(32,33)34)10-12-19(23)26(38-39)20-11-9-17(28(41)42)13-24(20)43-15-16-5-2-1-3-6-16/h1-14H,15H2,(H,41,42)" 
A1IPR InChIKey         InChI                1.06  CGJLEBFMPUVSCF-UHFFFAOYSA-N                                                                                                                                                             
A1IPR SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5cc(ccc35)C(F)(F)F"                                                                                                        
A1IPR SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5cc(ccc35)C(F)(F)F"                                                                                                        
A1IPR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4ccc(cc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)C(F)(F)F)C(=O)O"                                                                                                        
A1IPR SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4ccc(cc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)C(F)(F)F)C(=O)O"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1IPR 
_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-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-6-(trifluoromethyl)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 
A1IPR "Create component" 2024-09-26 PDBE 
A1IPR "Initial release"  2025-10-08 RCSB 
# 
