data_A1IPQ
# 
_chem_comp.id                                    A1IPQ 
_chem_comp.name                                  "4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-5-(trifluoromethyloxy)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 O5" 
_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                        634.910 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IPQ 
_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        9GVT 
_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 
A1IPQ C18 C1  C  0 1 Y N N N N N 35.182 -4.756  40.848 -0.584 -3.627 0.951  C18 A1IPQ 1  
A1IPQ C19 C2  C  0 1 N N N N N N 33.669 -3.770  42.208 -1.446 -5.673 1.803  C19 A1IPQ 2  
A1IPQ C20 C3  C  0 1 Y N N N N N 35.229 -6.012  40.250 0.437  -2.849 0.440  C20 A1IPQ 3  
A1IPQ C1  C4  C  0 1 N N N N N N 34.283 -12.718 38.348 6.569  -0.802 -1.828 C1  A1IPQ 4  
A1IPQ C17 C5  C  0 1 Y N N N N N 35.522 -3.590  40.150 -1.856 -3.089 1.127  C17 A1IPQ 5  
A1IPQ C16 C6  C  0 1 Y N N N N N 35.942 -3.650  38.849 -2.112 -1.776 0.799  C16 A1IPQ 6  
A1IPQ C15 C7  C  0 1 Y N N N N N 35.987 -4.904  38.246 -1.095 -0.977 0.288  C15 A1IPQ 7  
A1IPQ C14 C8  C  0 1 N N N N N N 39.016 -4.492  34.092 -4.419 2.885  0.074  C14 A1IPQ 8  
A1IPQ C13 C9  C  0 1 Y N N N N N 37.593 -4.778  33.678 -4.151 2.067  -1.163 C13 A1IPQ 9  
A1IPQ C12 C10 C  0 1 Y N N N N N 37.332 -5.116  32.354 -5.028 2.113  -2.226 C12 A1IPQ 10 
A1IPQ C11 C11 C  0 1 Y N N N N N 36.040 -5.389  31.934 -4.784 1.362  -3.363 C11 A1IPQ 11 
A1IPQ C10 C12 C  0 1 Y N N N N N 34.981 -5.325  32.811 -3.660 0.561  -3.443 C10 A1IPQ 12 
A1IPQ C6  C13 C  0 1 Y N N N N N 35.833 -7.163  37.978 1.017  -0.437 -0.447 C6  A1IPQ 13 
A1IPQ C7  C14 C  0 1 N N N N N N 36.730 -4.361  36.004 -2.066 1.209  -0.103 C7  A1IPQ 14 
A1IPQ C8  C15 C  0 1 Y N N N N N 36.517 -4.717  34.574 -3.010 1.264  -1.237 C8  A1IPQ 15 
A1IPQ C9  C16 C  0 1 Y N N N N N 35.217 -4.993  34.134 -2.772 0.505  -2.386 C9  A1IPQ 16 
A1IPQ C5  C17 C  0 1 Y N N N N N 35.535 -8.601  38.093 2.451  -0.530 -0.803 C5  A1IPQ 17 
A1IPQ C4  C18 C  0 1 Y N N N N N 34.905 -9.232  37.015 2.913  -1.606 -1.561 C4  A1IPQ 18 
A1IPQ C3  C19 C  0 1 Y N N N N N 34.512 -10.554 37.087 4.246  -1.693 -1.893 C3  A1IPQ 19 
A1IPQ C2  C20 C  0 1 Y N N N N N 34.725 -11.280 38.250 5.140  -0.705 -1.471 C2  A1IPQ 20 
A1IPQ C21 C21 C  0 1 Y N N N N N 35.640 -6.090  38.914 0.189  -1.518 0.104  C21 A1IPQ 21 
A1IPQ C22 C22 C  0 1 Y N N N N N 35.711 -9.333  39.284 3.343  0.466  -0.383 C22 A1IPQ 22 
A1IPQ C23 C23 C  0 1 N N N N N N 36.713 -9.508  41.473 3.875  2.428  0.848  C23 A1IPQ 23 
A1IPQ C24 C24 C  0 1 Y N N N N N 37.672 -8.710  42.308 3.208  3.453  1.730  C24 A1IPQ 24 
A1IPQ C25 C25 C  0 1 Y N N N N N 39.008 -9.067  42.389 3.166  3.265  3.098  C25 A1IPQ 25 
A1IPQ C26 C26 C  0 1 Y N N N N N 39.890 -8.326  43.162 2.555  4.205  3.907  C26 A1IPQ 26 
A1IPQ C27 C27 C  0 1 Y N N N N N 39.446 -7.223  43.853 1.986  5.333  3.347  C27 A1IPQ 27 
A1IPQ C28 C28 C  0 1 Y N N N N N 38.119 -6.860  43.782 2.028  5.522  1.978  C28 A1IPQ 28 
A1IPQ C29 C29 C  0 1 Y N N N N N 37.234 -7.598  43.007 2.643  4.584  1.170  C29 A1IPQ 29 
A1IPQ C30 C30 C  0 1 Y N N N N N 35.316 -10.658 39.350 4.681  0.374  -0.711 C30 A1IPQ 30 
A1IPQ F1  F1  F  0 1 N N N N N N 39.365 -3.222  33.924 -5.608 3.604  -0.091 F1  A1IPQ 31 
A1IPQ F2  F2  F  0 1 N N N N N N 39.270 -4.747  35.374 -4.538 2.035  1.179  F2  A1IPQ 32 
A1IPQ F3  F3  F  0 1 N N N N N N 39.900 -5.208  33.410 -3.360 3.776  0.282  F3  A1IPQ 33 
A1IPQ F4  F4  F  0 1 N N N N N N 33.888 -2.483  41.972 -2.479 -5.706 0.860  F4  A1IPQ 34 
A1IPQ F5  F5  F  0 1 N N N N N N 33.067 -3.889  43.378 -1.905 -5.066 2.977  F5  A1IPQ 35 
A1IPQ F6  F6  F  0 1 N N N N N N 32.815 -4.138  41.266 -1.029 -6.978 2.084  F6  A1IPQ 36 
A1IPQ N1  N1  N  0 1 Y N N N N N 36.202 -6.664  36.808 0.260  0.628  -0.556 N1  A1IPQ 37 
A1IPQ N2  N2  N  0 1 Y N N N N N 36.341 -5.292  36.968 -1.038 0.339  -0.124 N2  A1IPQ 38 
A1IPQ O1  O1  O  0 1 N N N N N N 33.442 -13.142 37.517 7.346  0.057  -1.462 O1  A1IPQ 39 
A1IPQ O2  O2  O  0 1 N N N N N N 34.724 -13.406 39.292 7.011  -1.842 -2.561 O2  A1IPQ 40 
A1IPQ O3  O3  O  0 1 N N N N N N 37.227 -3.311  36.348 -2.217 1.949  0.849  O3  A1IPQ 41 
A1IPQ O4  O4  O  0 1 N N N N N N 34.758 -4.532  42.168 -0.347 -4.925 1.279  O4  A1IPQ 42 
A1IPQ O5  O5  O  0 1 N N N N N N 36.313 -8.715  40.343 2.893  1.517  0.351  O5  A1IPQ 43 
A1IPQ CL1 CL1 CL 0 0 N N N N N N 33.836 -4.928  35.223 -1.364 -0.507 -2.485 CL1 A1IPQ 44 
A1IPQ H8  H1  H  0 1 N N N N N N 34.956 -6.900  40.800 1.422  -3.270 0.301  H8  A1IPQ 45 
A1IPQ H7  H2  H  0 1 N N N N N N 35.452 -2.632  40.644 -2.648 -3.706 1.523  H7  A1IPQ 46 
A1IPQ H6  H3  H  0 1 N N N N N N 36.228 -2.758  38.311 -3.102 -1.368 0.939  H6  A1IPQ 47 
A1IPQ H5  H4  H  0 1 N N N N N N 38.146 -5.166  31.645 -5.908 2.736  -2.170 H5  A1IPQ 48 
A1IPQ H4  H5  H  0 1 N N N N N N 35.861 -5.656  30.903 -5.475 1.402  -4.192 H4  A1IPQ 49 
A1IPQ H3  H6  H  0 1 N N N N N N 33.977 -5.532  32.471 -3.476 -0.023 -4.333 H3  A1IPQ 50 
A1IPQ H2  H7  H  0 1 N N N N N N 34.722 -8.674  36.108 2.225  -2.371 -1.888 H2  A1IPQ 51 
A1IPQ H1  H8  H  0 1 N N N N N N 34.038 -11.023 36.237 4.602  -2.527 -2.480 H1  A1IPQ 52 
A1IPQ H10 H9  H  0 1 N N N N N N 35.829 -9.769  42.073 4.361  2.930  0.012  H10 A1IPQ 53 
A1IPQ H9  H10 H  0 1 N N N N N N 37.204 -10.428 41.124 4.619  1.881  1.426  H9  A1IPQ 54 
A1IPQ H11 H11 H  0 1 N N N N N N 39.366 -9.929  41.846 3.611  2.384  3.536  H11 A1IPQ 55 
A1IPQ H12 H12 H  0 1 N N N N N N 40.929 -8.616  43.221 2.522  4.057  4.976  H12 A1IPQ 56 
A1IPQ H13 H13 H  0 1 N N N N N N 40.135 -6.643  44.449 1.507  6.067  3.978  H13 A1IPQ 57 
A1IPQ H14 H14 H  0 1 N N N N N N 37.766 -5.999  44.330 1.583  6.403  1.540  H14 A1IPQ 58 
A1IPQ H15 H15 H  0 1 N N N N N N 36.197 -7.302  42.949 2.680  4.733  0.101  H15 A1IPQ 59 
A1IPQ H16 H16 H  0 1 N N N N N N 35.467 -11.216 40.262 5.372  1.138  -0.385 H16 A1IPQ 60 
A1IPQ H17 H17 H  0 1 N N N N N N 34.326 -14.268 39.269 7.955  -1.862 -2.770 H17 A1IPQ 61 
# 
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 
A1IPQ O1  C1  DOUB N N 1  
A1IPQ C1  O2  SING N N 2  
A1IPQ C1  C2  SING N N 3  
A1IPQ C2  C3  DOUB Y N 4  
A1IPQ C3  C4  SING Y N 5  
A1IPQ C4  C5  DOUB Y N 6  
A1IPQ C5  C6  SING N N 7  
A1IPQ C6  N1  DOUB Y N 8  
A1IPQ N1  N2  SING Y N 9  
A1IPQ N2  C7  SING N N 10 
A1IPQ C7  O3  DOUB N N 11 
A1IPQ C7  C8  SING N N 12 
A1IPQ C8  C9  DOUB Y N 13 
A1IPQ C9  CL1 SING N N 14 
A1IPQ C9  C10 SING Y N 15 
A1IPQ C10 C11 DOUB Y N 16 
A1IPQ C11 C12 SING Y N 17 
A1IPQ C12 C13 DOUB Y N 18 
A1IPQ C13 C14 SING N N 19 
A1IPQ C14 F1  SING N N 20 
A1IPQ C14 F2  SING N N 21 
A1IPQ C14 F3  SING N N 22 
A1IPQ N2  C15 SING Y N 23 
A1IPQ C15 C16 DOUB Y N 24 
A1IPQ C16 C17 SING Y N 25 
A1IPQ C17 C18 DOUB Y N 26 
A1IPQ C18 O4  SING N N 27 
A1IPQ O4  C19 SING N N 28 
A1IPQ C19 F4  SING N N 29 
A1IPQ C19 F5  SING N N 30 
A1IPQ C19 F6  SING N N 31 
A1IPQ C18 C20 SING Y N 32 
A1IPQ C20 C21 DOUB Y N 33 
A1IPQ C5  C22 SING Y N 34 
A1IPQ C22 O5  SING N N 35 
A1IPQ O5  C23 SING N N 36 
A1IPQ C23 C24 SING N N 37 
A1IPQ C24 C25 DOUB Y N 38 
A1IPQ C25 C26 SING Y N 39 
A1IPQ C26 C27 DOUB Y N 40 
A1IPQ C27 C28 SING Y N 41 
A1IPQ C28 C29 DOUB Y N 42 
A1IPQ C22 C30 DOUB Y N 43 
A1IPQ C2  C30 SING Y N 44 
A1IPQ C6  C21 SING Y N 45 
A1IPQ C24 C29 SING Y N 46 
A1IPQ C8  C13 SING Y N 47 
A1IPQ C15 C21 SING Y N 48 
A1IPQ C20 H8  SING N N 49 
A1IPQ C17 H7  SING N N 50 
A1IPQ C16 H6  SING N N 51 
A1IPQ C12 H5  SING N N 52 
A1IPQ C11 H4  SING N N 53 
A1IPQ C10 H3  SING N N 54 
A1IPQ C4  H2  SING N N 55 
A1IPQ C3  H1  SING N N 56 
A1IPQ C23 H10 SING N N 57 
A1IPQ C23 H9  SING N N 58 
A1IPQ C25 H11 SING N N 59 
A1IPQ C26 H12 SING N N 60 
A1IPQ C27 H13 SING N N 61 
A1IPQ C28 H14 SING N N 62 
A1IPQ C29 H15 SING N N 63 
A1IPQ C30 H16 SING N N 64 
A1IPQ O2  H17 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 
A1IPQ InChI            InChI                1.06  "InChI=1S/C30H17ClF6N2O5/c31-22-8-4-7-21(29(32,33)34)25(22)27(40)39-23-12-10-18(44-30(35,36)37)14-20(23)26(38-39)19-11-9-17(28(41)42)13-24(19)43-15-16-5-2-1-3-6-16/h1-14H,15H2,(H,41,42)" 
A1IPQ InChIKey         InChI                1.06  BNWWFROHJONVBL-UHFFFAOYSA-N                                                                                                                                                                
A1IPQ SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(OC(F)(F)F)cc35"                                                                                                          
A1IPQ SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(OC(F)(F)F)cc35"                                                                                                          
A1IPQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)OC(F)(F)F)C(=O)O"                                                                                                          
A1IPQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)OC(F)(F)F)C(=O)O"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IPQ 
_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-5-(trifluoromethyloxy)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 
A1IPQ "Create component" 2024-09-26 PDBE 
A1IPQ "Initial release"  2025-10-08 RCSB 
# 
