data_A1IPW
# 
_chem_comp.id                                    A1IPW 
_chem_comp.name                                  "4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-5-methyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H20 Cl F3 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-27 
_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                        564.939 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IPW 
_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        9GW3 
_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 
A1IPW C1  C1  C  0 1 N N N N N N 20.353 16.365 9.666  0.743  4.849  3.626  C1  A1IPW 1  
A1IPW C2  C2  C  0 1 Y N N N N N 20.196 16.801 11.111 0.166  3.726  2.803  C2  A1IPW 2  
A1IPW C3  C3  C  0 1 Y N N N N N 21.314 16.950 11.945 -1.188 3.434  2.890  C3  A1IPW 3  
A1IPW C4  C4  C  0 1 Y N N N N N 21.215 17.376 13.256 -1.735 2.412  2.146  C4  A1IPW 4  
A1IPW C11 C5  C  0 1 Y N N N N N 14.129 16.780 14.203 4.422  2.023  -0.973 C11 A1IPW 5  
A1IPW C13 C6  C  0 1 N N N N N N 12.084 16.967 12.738 6.508  0.728  -1.377 C13 A1IPW 6  
A1IPW C14 C7  C  0 1 Y N N N N N 14.318 17.870 12.071 4.429  -0.361 -0.549 C14 A1IPW 7  
A1IPW C15 C8  C  0 1 Y N N N N N 15.666 18.096 12.295 3.106  -0.293 -0.157 C15 A1IPW 8  
A1IPW C16 C9  C  0 1 N N N N N N 15.860 19.313 10.245 3.166  -2.652 0.126  C16 A1IPW 9  
A1IPW C18 C10 C  0 1 Y N N N N N 17.839 19.592 8.750  1.566  -4.476 -0.488 C18 A1IPW 10 
A1IPW C20 C11 C  0 1 Y N N N N N 18.571 21.754 8.042  0.589  -5.893 1.176  C20 A1IPW 11 
A1IPW C21 C12 C  0 1 Y N N N N N 17.572 22.334 8.781  1.267  -5.202 2.162  C21 A1IPW 12 
A1IPW C19 C13 C  0 1 Y N N N N N 18.723 20.387 8.032  0.734  -5.527 -0.149 C19 A1IPW 13 
A1IPW C17 C14 C  0 1 Y N N N N N 16.824 20.171 9.492  2.254  -3.793 0.497  C17 A1IPW 14 
A1IPW C22 C15 C  0 1 Y N N N N N 16.692 21.550 9.505  2.104  -4.156 1.822  C22 A1IPW 15 
A1IPW C5  C16 C  0 1 Y N N N N N 19.940 17.635 13.757 -0.923 1.665  1.299  C5  A1IPW 16 
A1IPW C6  C17 C  0 1 Y N N N N N 18.800 17.494 12.956 0.448  1.964  1.214  C6  A1IPW 17 
A1IPW C7  C18 C  0 1 Y N N N N N 18.941 17.099 11.616 0.979  3.008  1.973  C7  A1IPW 18 
A1IPW C8  C19 C  0 1 Y N N N N N 17.680 17.830 13.781 1.019  1.012  0.251  C8  A1IPW 19 
A1IPW C9  C20 C  0 1 Y N N N N N 16.246 17.716 13.513 2.436  0.937  -0.168 C9  A1IPW 20 
A1IPW C10 C21 C  0 1 Y N N N N N 15.474 16.988 14.428 3.103  2.091  -0.583 C10 A1IPW 21 
A1IPW C12 C22 C  0 1 Y N N N N N 13.539 17.230 13.030 5.094  0.798  -0.959 C12 A1IPW 22 
A1IPW O1  O1  O  0 1 N N N N N N 11.606 17.501 11.706 7.093  -0.337 -1.364 O1  A1IPW 23 
A1IPW O2  O2  O  0 1 N N N N N N 11.444 16.177 13.485 7.150  1.844  -1.773 O2  A1IPW 24 
A1IPW O3  O3  O  0 1 N N N N N N 16.466 18.756 11.412 2.456  -1.418 0.242  O3  A1IPW 25 
A1IPW N1  N1  N  0 1 Y N N N N N 18.079 18.107 15.011 0.046  0.242  -0.170 N1  A1IPW 26 
A1IPW N2  N2  N  0 1 Y N N N N N 19.458 18.025 15.001 -1.155 0.608  0.446  N2  A1IPW 27 
A1IPW C23 C23 C  0 1 N N N N N N 20.152 18.232 16.178 -2.350 0.020  0.239  C23 A1IPW 28 
A1IPW O4  O4  O  0 1 N N N N N N 21.344 18.428 16.113 -2.725 -0.870 0.976  O4  A1IPW 29 
A1IPW C24 C24 C  0 1 Y N N N N N 19.398 18.106 17.461 -3.203 0.457  -0.884 C24 A1IPW 30 
A1IPW C25 C25 C  0 1 Y N N N N N 18.784 16.895 17.771 -2.735 1.413  -1.791 C25 A1IPW 31 
A1IPW CL1 CL1 CL 0 0 N N N N N N 18.854 15.522 16.682 -1.148 2.089  -1.600 CL1 A1IPW 32 
A1IPW C26 C26 C  0 1 Y N N N N N 18.111 16.728 18.970 -3.539 1.816  -2.839 C26 A1IPW 33 
A1IPW C27 C27 C  0 1 Y N N N N N 18.045 17.777 19.867 -4.804 1.278  -2.991 C27 A1IPW 34 
A1IPW C28 C28 C  0 1 Y N N N N N 18.650 18.986 19.581 -5.273 0.331  -2.096 C28 A1IPW 35 
A1IPW C29 C29 C  0 1 Y N N N N N 19.317 19.170 18.374 -4.479 -0.086 -1.048 C29 A1IPW 36 
A1IPW C30 C30 C  0 1 N N N N N N 19.981 20.492 18.116 -4.990 -1.121 -0.080 C30 A1IPW 37 
A1IPW F1  F1  F  0 1 N N N N N N 21.282 20.444 18.361 -6.282 -1.509 -0.451 F1  A1IPW 38 
A1IPW F2  F2  F  0 1 N N N N N N 19.525 21.458 18.888 -4.145 -2.235 -0.099 F2  A1IPW 39 
A1IPW F3  F3  F  0 1 N N N N N N 19.826 20.920 16.866 -5.018 -0.579 1.210  F3  A1IPW 40 
A1IPW H1  H1  H  0 1 N N N N N N 20.493 17.250 9.029  0.686  5.780  3.062  H1  A1IPW 41 
A1IPW H2  H2  H  0 1 N N N N N N 21.229 15.705 9.575  0.175  4.950  4.551  H2  A1IPW 42 
A1IPW H3  H3  H  0 1 N N N N N N 19.451 15.823 9.347  1.784  4.629  3.861  H3  A1IPW 43 
A1IPW H4  H4  H  0 1 N N N N N N 22.292 16.723 11.546 -1.819 4.014  3.548  H4  A1IPW 44 
A1IPW H5  H5  H  0 1 N N N N N N 22.094 17.504 13.870 -2.789 2.191  2.220  H5  A1IPW 45 
A1IPW H6  H6  H  0 1 N N N N N N 13.533 16.265 14.942 4.935  2.917  -1.295 H6  A1IPW 46 
A1IPW H7  H7  H  0 1 N N N N N N 13.868 18.193 11.144 4.948  -1.308 -0.541 H7  A1IPW 47 
A1IPW H8  H8  H  0 1 N N N N N N 14.996 19.923 10.546 4.025  -2.642 0.798  H8  A1IPW 48 
A1IPW H9  H9  H  0 1 N N N N N N 15.521 18.495 9.592  3.509  -2.780 -0.900 H9  A1IPW 49 
A1IPW H10 H10 H  0 1 N N N N N N 17.944 18.517 8.729  1.683  -4.193 -1.524 H10 A1IPW 50 
A1IPW H11 H11 H  0 1 N N N N N N 19.242 22.374 7.465  -0.065 -6.710 1.441  H11 A1IPW 51 
A1IPW H12 H12 H  0 1 N N N N N N 17.472 23.409 8.798  1.143  -5.480 3.199  H12 A1IPW 52 
A1IPW H13 H13 H  0 1 N N N N N N 19.526 19.934 7.469  0.197  -6.060 -0.919 H13 A1IPW 53 
A1IPW H14 H14 H  0 1 N N N N N N 15.903 22.012 10.080 2.635  -3.617 2.593  H14 A1IPW 54 
A1IPW H15 H15 H  0 1 N N N N N N 18.071 17.028 10.979 2.031  3.244  1.908  H15 A1IPW 55 
A1IPW H16 H16 H  0 1 N N N N N N 15.936 16.586 15.318 2.584  3.038  -0.599 H16 A1IPW 56 
A1IPW H17 H17 H  0 1 N N N N N N 10.565 16.059 13.143 8.075  1.749  -2.037 H17 A1IPW 57 
A1IPW H18 H18 H  0 1 N N N N N N 17.641 15.784 19.202 -3.180 2.555  -3.540 H18 A1IPW 58 
A1IPW H19 H19 H  0 1 N N N N N N 17.516 17.651 20.800 -5.428 1.597  -3.812 H19 A1IPW 59 
A1IPW H20 H20 H  0 1 N N N N N N 18.605 19.792 20.298 -6.261 -0.085 -2.222 H20 A1IPW 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 
A1IPW C19 C20 DOUB Y N 1  
A1IPW C19 C18 SING Y N 2  
A1IPW C20 C21 SING Y N 3  
A1IPW C18 C17 DOUB Y N 4  
A1IPW C21 C22 DOUB Y N 5  
A1IPW C17 C22 SING Y N 6  
A1IPW C17 C16 SING N N 7  
A1IPW C1  C2  SING N N 8  
A1IPW C16 O3  SING N N 9  
A1IPW C2  C7  DOUB Y N 10 
A1IPW C2  C3  SING Y N 11 
A1IPW O3  C15 SING N N 12 
A1IPW C7  C6  SING Y N 13 
A1IPW O1  C13 DOUB N N 14 
A1IPW C3  C4  DOUB Y N 15 
A1IPW C14 C15 DOUB Y N 16 
A1IPW C14 C12 SING Y N 17 
A1IPW C15 C9  SING Y N 18 
A1IPW C13 C12 SING N N 19 
A1IPW C13 O2  SING N N 20 
A1IPW C6  C5  DOUB Y N 21 
A1IPW C6  C8  SING Y N 22 
A1IPW C12 C11 DOUB Y N 23 
A1IPW C4  C5  SING Y N 24 
A1IPW C9  C8  SING N N 25 
A1IPW C9  C10 DOUB Y N 26 
A1IPW C5  N2  SING Y N 27 
A1IPW C8  N1  DOUB Y N 28 
A1IPW C11 C10 SING Y N 29 
A1IPW N2  N1  SING Y N 30 
A1IPW N2  C23 SING N N 31 
A1IPW O4  C23 DOUB N N 32 
A1IPW C23 C24 SING N N 33 
A1IPW CL1 C25 SING N N 34 
A1IPW F3  C30 SING N N 35 
A1IPW C24 C25 DOUB Y N 36 
A1IPW C24 C29 SING Y N 37 
A1IPW C25 C26 SING Y N 38 
A1IPW C30 F1  SING N N 39 
A1IPW C30 C29 SING N N 40 
A1IPW C30 F2  SING N N 41 
A1IPW C29 C28 DOUB Y N 42 
A1IPW C26 C27 DOUB Y N 43 
A1IPW C28 C27 SING Y N 44 
A1IPW C1  H1  SING N N 45 
A1IPW C1  H2  SING N N 46 
A1IPW C1  H3  SING N N 47 
A1IPW C3  H4  SING N N 48 
A1IPW C4  H5  SING N N 49 
A1IPW C11 H6  SING N N 50 
A1IPW C14 H7  SING N N 51 
A1IPW C16 H8  SING N N 52 
A1IPW C16 H9  SING N N 53 
A1IPW C18 H10 SING N N 54 
A1IPW C20 H11 SING N N 55 
A1IPW C21 H12 SING N N 56 
A1IPW C19 H13 SING N N 57 
A1IPW C22 H14 SING N N 58 
A1IPW C7  H15 SING N N 59 
A1IPW C10 H16 SING N N 60 
A1IPW O2  H17 SING N N 61 
A1IPW C26 H18 SING N N 62 
A1IPW C27 H19 SING N N 63 
A1IPW C28 H20 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 
A1IPW InChI            InChI                1.06  "InChI=1S/C30H20ClF3N2O4/c1-17-10-13-24-21(14-17)27(35-36(24)28(37)26-22(30(32,33)34)8-5-9-23(26)31)20-12-11-19(29(38)39)15-25(20)40-16-18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,38,39)" 
A1IPW InChIKey         InChI                1.06  AVEDTSBKJVFTOY-UHFFFAOYSA-N                                                                                                                                                        
A1IPW SMILES_CANONICAL CACTVS               3.385 "Cc1ccc2n(nc(c3ccc(cc3OCc4ccccc4)C(O)=O)c2c1)C(=O)c5c(Cl)cccc5C(F)(F)F"                                                                                                            
A1IPW SMILES           CACTVS               3.385 "Cc1ccc2n(nc(c3ccc(cc3OCc4ccccc4)C(O)=O)c2c1)C(=O)c5c(Cl)cccc5C(F)(F)F"                                                                                                            
A1IPW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(nn2C(=O)c3c(cccc3Cl)C(F)(F)F)c4ccc(cc4OCc5ccccc5)C(=O)O"                                                                                                            
A1IPW SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(nn2C(=O)c3c(cccc3Cl)C(F)(F)F)c4ccc(cc4OCc5ccccc5)C(=O)O"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IPW 
_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-methyl-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 
A1IPW "Create component" 2024-09-27 PDBE 
A1IPW "Initial release"  2025-10-08 RCSB 
# 
