data_A1IPV
# 
_chem_comp.id                                    A1IPV 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[3-(trifluoromethyloxy)phenyl]methoxy]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H16 Cl2 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                     2024-09-27 
_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                        669.355 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IPV 
_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        9GWE 
_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 
A1IPV O2  O1  O  0 1 N N N N N N 11.459 17.862 11.804 -5.476 -5.216 -2.319 O2  A1IPV 1  
A1IPV C17 C1  C  0 1 Y N N N N N 21.287 17.090 11.810 -3.327 2.811  2.670  C17 A1IPV 2  
A1IPV C18 C2  C  0 1 Y N N N N N 20.154 16.900 11.016 -4.193 1.734  2.526  C18 A1IPV 3  
A1IPV C2  C3  C  0 1 Y N N N N N 13.440 17.313 12.944 -3.651 -3.871 -1.403 C2  A1IPV 4  
A1IPV C3  C4  C  0 1 Y N N N N N 14.008 16.880 14.134 -4.451 -2.724 -1.396 C3  A1IPV 5  
A1IPV C16 C5  C  0 1 Y N N N N N 21.160 17.487 13.122 -2.149 2.863  1.958  C16 A1IPV 6  
A1IPV O3  O2  O  0 1 N N N N N N 21.292 18.617 15.968 1.251  2.343  0.887  O3  A1IPV 7  
A1IPV N1  N1  N  0 1 Y N N N N N 18.022 18.088 14.888 -0.931 0.375  -0.402 N1  A1IPV 8  
A1IPV C1  C6  C  0 1 N N N N N N 11.968 17.140 12.692 -4.203 -5.152 -1.885 C1  A1IPV 9  
A1IPV N2  N2  N  0 1 Y N N N N N 19.402 18.066 14.878 -0.743 1.593  0.259  N2  A1IPV 10 
A1IPV C6  C7  C  0 1 Y N N N N N 17.609 17.789 13.668 -2.066 -0.166 -0.031 C6  A1IPV 11 
A1IPV C7  C8  C  0 1 N N N N N N 20.118 18.338 16.059 0.320  2.407  0.108  C7  A1IPV 12 
A1IPV C8  C9  C  0 1 Y N N N N N 19.411 18.239 17.377 0.355  3.378  -1.004 C8  A1IPV 13 
A1IPV C9  C10 C  0 1 Y N N N N N 18.825 17.031 17.755 -0.754 3.526  -1.842 C9  A1IPV 14 
A1IPV C5  C11 C  0 1 Y N N N N N 16.165 17.689 13.410 -2.616 -1.454 -0.508 C5  A1IPV 15 
A1IPV C4  C12 C  0 1 Y N N N N N 15.357 17.053 14.359 -3.937 -1.526 -0.953 C4  A1IPV 16 
A1IPV C10 C13 C  0 1 Y N N N N N 18.164 16.895 18.962 -0.714 4.437  -2.880 C10 A1IPV 17 
A1IPV C11 C14 C  0 1 Y N N N N N 18.088 17.970 19.814 0.420  5.199  -3.091 C11 A1IPV 18 
A1IPV C26 C15 C  0 1 Y N N N N N 18.692 21.507 7.878  4.036  -3.033 1.738  C26 A1IPV 19 
A1IPV C12 C16 C  0 1 Y N N N N N 18.668 19.175 19.473 1.522  5.057  -2.265 C12 A1IPV 20 
A1IPV C13 C17 C  0 1 Y N N N N N 19.326 19.326 18.258 1.495  4.157  -1.221 C13 A1IPV 21 
A1IPV C14 C18 C  0 1 N N N N N N 19.956 20.654 17.952 2.693  4.009  -0.319 C14 A1IPV 22 
A1IPV C15 C19 C  0 1 Y N N N N N 19.875 17.677 13.627 -1.818 1.829  1.088  C15 A1IPV 23 
A1IPV C19 C20 C  0 1 Y N N N N N 18.879 17.100 11.491 -3.880 0.697  1.674  C19 A1IPV 24 
A1IPV C20 C21 C  0 1 Y N N N N N 18.734 17.492 12.831 -2.693 0.739  0.943  C20 A1IPV 25 
A1IPV C21 C22 C  0 1 Y N N N N N 15.587 18.095 12.199 -1.812 -2.601 -0.512 C21 A1IPV 26 
A1IPV C22 C23 C  0 1 N N N N N N 15.782 19.355 10.165 0.200  -3.760 -0.004 C22 A1IPV 27 
A1IPV C23 C24 C  0 1 Y N N N N N 16.814 20.106 9.373  1.554  -3.507 0.607  C23 A1IPV 28 
A1IPV C24 C25 C  0 1 Y N N N N N 17.811 19.431 8.693  1.745  -3.694 1.963  C24 A1IPV 29 
A1IPV C25 C26 C  0 1 Y N N N N N 18.745 20.128 7.951  2.986  -3.462 2.527  C25 A1IPV 30 
A1IPV C27 C27 C  0 1 Y N N N N N 17.698 22.192 8.565  3.843  -2.834 0.379  C27 A1IPV 31 
A1IPV C28 C28 C  0 1 N N N N N N 17.269 24.191 7.355  6.126  -2.181 0.250  C28 A1IPV 32 
A1IPV C29 C29 C  0 1 Y N N N N N 16.759 21.492 9.297  2.599  -3.072 -0.186 C29 A1IPV 33 
A1IPV C30 C30 C  0 1 Y N N N N N 14.231 17.941 11.984 -2.329 -3.803 -0.957 C30 A1IPV 34 
A1IPV F1  F1  F  0 1 N N N N N N 21.274 20.646 18.152 3.700  4.887  -0.734 F1  A1IPV 35 
A1IPV F2  F2  F  0 1 N N N N N N 19.750 21.041 16.696 2.326  4.307  0.997  F2  A1IPV 36 
A1IPV F3  F3  F  0 1 N N N N N N 19.505 21.617 18.748 3.166  2.694  -0.384 F3  A1IPV 37 
A1IPV F4  F4  F  0 1 N N N N N N 18.004 23.811 6.323  6.568  -3.371 0.837  F4  A1IPV 38 
A1IPV F5  F5  F  0 1 N N N N N N 17.381 25.505 7.436  5.970  -1.203 1.239  F5  A1IPV 39 
A1IPV F6  F6  F  0 1 N N N N N N 16.004 23.922 7.062  7.066  -1.747 -0.691 F6  A1IPV 40 
A1IPV O1  O3  O  0 1 N N N N N N 11.342 16.285 13.376 -3.508 -6.148 -1.890 O1  A1IPV 41 
A1IPV O4  O4  O  0 1 N N N N N N 16.393 18.714 11.297 -0.527 -2.532 -0.079 O4  A1IPV 42 
A1IPV O5  O5  O  0 1 N N N N N N 17.628 23.613 8.493  4.872  -2.406 -0.399 O5  A1IPV 43 
A1IPV CL1 CL1 CL 0 0 N N N N N N 18.883 15.642 16.719 -2.178 2.569  -1.578 CL1 A1IPV 44 
A1IPV CL2 CL2 CL 0 0 N N N N N N 20.380 16.398 9.352  -5.676 1.692  3.428  CL2 A1IPV 45 
A1IPV H16 H1  H  0 1 N N N N N N 10.533 17.665 11.728 -5.793 -6.077 -2.625 H16 A1IPV 46 
A1IPV H7  H2  H  0 1 N N N N N N 22.269 16.924 11.392 -3.583 3.617  3.341  H7  A1IPV 47 
A1IPV H1  H3  H  0 1 N N N N N N 13.392 16.407 14.885 -5.473 -2.778 -1.741 H1  A1IPV 48 
A1IPV H6  H4  H  0 1 N N N N N N 22.030 17.646 13.741 -1.483 3.704  2.076  H6  A1IPV 49 
A1IPV H2  H5  H  0 1 N N N N N N 15.795 16.694 15.278 -4.556 -0.642 -0.950 H2  A1IPV 50 
A1IPV H3  H6  H  0 1 N N N N N N 17.712 15.952 19.232 -1.569 4.553  -3.528 H3  A1IPV 51 
A1IPV H4  H7  H  0 1 N N N N N N 17.571 17.871 20.757 0.447  5.909  -3.904 H4  A1IPV 52 
A1IPV H13 H8  H  0 1 N N N N N N 19.419 22.049 7.291  5.004  -2.848 2.180  H13 A1IPV 53 
A1IPV H5  H9  H  0 1 N N N N N N 18.610 20.009 20.157 2.404  5.656  -2.436 H5  A1IPV 54 
A1IPV H8  H10 H  0 1 N N N N N N 18.018 16.960 10.854 -4.556 -0.138 1.566  H8  A1IPV 55 
A1IPV H10 H11 H  0 1 N N N N N N 15.316 18.592 9.524  0.325  -4.170 -1.007 H10 A1IPV 56 
A1IPV H9  H12 H  0 1 N N N N N N 15.012 20.058 10.517 -0.350 -4.471 0.612  H9  A1IPV 57 
A1IPV H11 H13 H  0 1 N N N N N N 17.860 18.353 8.742  0.924  -4.021 2.583  H11 A1IPV 58 
A1IPV H12 H14 H  0 1 N N N N N N 19.521 19.592 7.425  3.136  -3.618 3.586  H12 A1IPV 59 
A1IPV H14 H15 H  0 1 N N N N N N 15.976 22.026 9.814  2.449  -2.926 -1.245 H14 A1IPV 60 
A1IPV H15 H16 H  0 1 N N N N N N 13.784 18.307 11.072 -1.711 -4.688 -0.962 H15 A1IPV 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 
A1IPV O1  C1  DOUB N N 1  
A1IPV C1  O2  SING N N 2  
A1IPV C1  C2  SING N N 3  
A1IPV C2  C3  DOUB Y N 4  
A1IPV C3  C4  SING Y N 5  
A1IPV C4  C5  DOUB Y N 6  
A1IPV C5  C6  SING N N 7  
A1IPV C6  N1  DOUB Y N 8  
A1IPV N1  N2  SING Y N 9  
A1IPV N2  C7  SING N N 10 
A1IPV C7  O3  DOUB N N 11 
A1IPV C7  C8  SING N N 12 
A1IPV C8  C9  DOUB Y N 13 
A1IPV C9  CL1 SING N N 14 
A1IPV C9  C10 SING Y N 15 
A1IPV C10 C11 DOUB Y N 16 
A1IPV C11 C12 SING Y N 17 
A1IPV C12 C13 DOUB Y N 18 
A1IPV C13 C14 SING N N 19 
A1IPV C14 F1  SING N N 20 
A1IPV C14 F2  SING N N 21 
A1IPV C14 F3  SING N N 22 
A1IPV N2  C15 SING Y N 23 
A1IPV C15 C16 DOUB Y N 24 
A1IPV C16 C17 SING Y N 25 
A1IPV C17 C18 DOUB Y N 26 
A1IPV C18 CL2 SING N N 27 
A1IPV C18 C19 SING Y N 28 
A1IPV C19 C20 DOUB Y N 29 
A1IPV C5  C21 SING Y N 30 
A1IPV C21 O4  SING N N 31 
A1IPV O4  C22 SING N N 32 
A1IPV C22 C23 SING N N 33 
A1IPV C23 C24 DOUB Y N 34 
A1IPV C24 C25 SING Y N 35 
A1IPV C25 C26 DOUB Y N 36 
A1IPV C26 C27 SING Y N 37 
A1IPV C27 O5  SING N N 38 
A1IPV O5  C28 SING N N 39 
A1IPV C28 F4  SING N N 40 
A1IPV C28 F5  SING N N 41 
A1IPV C28 F6  SING N N 42 
A1IPV C27 C29 DOUB Y N 43 
A1IPV C21 C30 DOUB Y N 44 
A1IPV C2  C30 SING Y N 45 
A1IPV C6  C20 SING Y N 46 
A1IPV C23 C29 SING Y N 47 
A1IPV C8  C13 SING Y N 48 
A1IPV C15 C20 SING Y N 49 
A1IPV O2  H16 SING N N 50 
A1IPV C17 H7  SING N N 51 
A1IPV C3  H1  SING N N 52 
A1IPV C16 H6  SING N N 53 
A1IPV C4  H2  SING N N 54 
A1IPV C10 H3  SING N N 55 
A1IPV C11 H4  SING N N 56 
A1IPV C26 H13 SING N N 57 
A1IPV C12 H5  SING N N 58 
A1IPV C19 H8  SING N N 59 
A1IPV C22 H10 SING N N 60 
A1IPV C22 H9  SING N N 61 
A1IPV C24 H11 SING N N 62 
A1IPV C25 H12 SING N N 63 
A1IPV C29 H14 SING N N 64 
A1IPV C30 H15 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 
A1IPV InChI            InChI                1.06  "InChI=1S/C30H16Cl2F6N2O5/c31-17-8-10-23-20(13-17)26(39-40(23)27(41)25-21(29(33,34)35)5-2-6-22(25)32)19-9-7-16(28(42)43)12-24(19)44-14-15-3-1-4-18(11-15)45-30(36,37)38/h1-13H,14H2,(H,42,43)" 
A1IPV InChIKey         InChI                1.06  OYWMVGCZKHNEKM-UHFFFAOYSA-N                                                                                                                                                                    
A1IPV SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2cccc(OC(F)(F)F)c2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                          
A1IPV SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2cccc(OC(F)(F)F)c2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                          
A1IPV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)OC(F)(F)F)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                          
A1IPV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)OC(F)(F)F)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IPV 
_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-[[3-(trifluoromethyloxy)phenyl]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 
A1IPV "Create component" 2024-09-27 PDBE 
A1IPV "Initial release"  2025-10-08 RCSB 
# 
