data_A1D86
# 
_chem_comp.id                                    A1D86 
_chem_comp.name                                  "6-[2-[[2-[4-(trifluoromethyloxy)phenyl]benzimidazol-1-yl]methyl]phenoxy]hexanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H25 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                     2024-06-12 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        498.494 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D86 
_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        8ZNN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D86 C1   C1  C 0 1 N N N N N N 19.028 21.093 13.030 -0.219 -0.574 0.317  C1   A1D86 1  
A1D86 C2   C2  C 0 1 Y N N N N N 19.850 22.244 12.494 0.215  -1.538 -0.757 C2   A1D86 2  
A1D86 C3   C3  C 0 1 Y N N N N N 21.164 21.994 12.095 1.566  -1.761 -0.984 C3   A1D86 3  
A1D86 C4   C4  C 0 1 Y N N N N N 21.961 23.001 11.571 1.963  -2.649 -1.973 C4   A1D86 4  
A1D86 C5   C5  C 0 1 Y N N N N N 21.462 24.283 11.476 1.013  -3.309 -2.728 C5   A1D86 5  
A1D86 C6   C6  C 0 1 Y N N N N N 20.181 24.561 11.892 -0.332 -3.084 -2.501 C6   A1D86 6  
A1D86 C7   C7  C 0 1 Y N N N N N 19.379 23.548 12.392 -0.730 -2.204 -1.512 C7   A1D86 7  
A1D86 C9   C8  C 0 1 N N N N N N 22.985 20.457 12.060 3.867  -1.437 -0.484 C9   A1D86 8  
A1D86 C10  C9  C 0 1 N N N N N N 23.256 19.068 12.516 4.760  -0.630 0.461  C10  A1D86 9  
A1D86 C11  C10 C 0 1 N N N N N N 22.341 17.988 11.938 6.229  -0.928 0.153  C11  A1D86 10 
A1D86 C12  C11 C 0 1 N N N N N N 22.839 16.650 12.475 7.119  -0.219 1.175  C12  A1D86 11 
A1D86 C13  C12 C 0 1 N N N N N N 22.017 15.429 12.154 8.588  -0.415 0.795  C13  A1D86 12 
A1D86 C14  C13 C 0 1 N N N N N N 22.056 15.007 10.699 9.467  0.182  1.864  C14  A1D86 13 
A1D86 C18  C14 C 0 1 Y N N N N N 16.882 21.239 11.700 0.376  1.623  -0.815 C18  A1D86 14 
A1D86 C19  C15 C 0 1 Y N N N N N 17.287 21.031 10.386 1.757  1.631  -0.943 C19  A1D86 15 
A1D86 C20  C16 C 0 1 Y N N N N N 16.297 21.060 9.430  2.386  2.711  -1.526 C20  A1D86 16 
A1D86 C21  C17 C 0 1 Y N N N N N 14.961 21.284 9.760  1.647  3.792  -1.985 C21  A1D86 17 
A1D86 C22  C18 C 0 1 Y N N N N N 14.562 21.480 11.064 0.276  3.802  -1.867 C22  A1D86 18 
A1D86 C23  C19 C 0 1 Y N N N N N 15.546 21.456 12.048 -0.379 2.715  -1.279 C23  A1D86 19 
A1D86 C25  C20 C 0 1 Y N N N N N 16.668 21.509 13.875 -1.778 1.270  -0.439 C25  A1D86 20 
A1D86 C26  C21 C 0 1 Y N N N N N 17.021 21.604 15.301 -3.042 0.637  -0.010 C26  A1D86 21 
A1D86 C27  C22 C 0 1 Y N N N N N 16.196 20.922 16.193 -3.098 -0.743 0.198  C27  A1D86 22 
A1D86 C28  C23 C 0 1 Y N N N N N 16.476 20.907 17.542 -4.279 -1.330 0.599  C28  A1D86 23 
A1D86 C29  C24 C 0 1 Y N N N N N 17.531 21.652 18.034 -5.412 -0.552 0.795  C29  A1D86 24 
A1D86 C30  C25 C 0 1 Y N N N N N 18.373 22.329 17.162 -5.361 0.821  0.589  C30  A1D86 25 
A1D86 C31  C26 C 0 1 Y N N N N N 18.107 22.319 15.808 -4.182 1.417  0.194  C31  A1D86 26 
A1D86 C33  C27 C 0 1 N N N N N N 17.780 22.679 20.116 -7.724 -0.291 1.280  C33  A1D86 27 
A1D86 F34  F1  F 0 1 N N N N N N 18.530 23.627 19.647 -7.520 0.672  2.274  F34  A1D86 28 
A1D86 F35  F2  F 0 1 N N N N N N 16.551 23.147 20.078 -8.845 -1.064 1.603  F35  A1D86 29 
A1D86 F36  F3  F 0 1 N N N N N N 18.134 22.472 21.372 -7.935 0.345  0.052  F36  A1D86 30 
A1D86 N17  N1  N 0 1 Y N N N N N 17.588 21.297 12.887 -0.532 0.723  -0.288 N17  A1D86 31 
A1D86 N24  N2  N 0 1 Y N N N N N 15.435 21.617 13.424 -1.681 2.441  -1.021 N24  A1D86 32 
A1D86 O15  O1  O 0 1 N N N N N N 23.079 15.242 10.008 8.974  0.627  2.873  O15  A1D86 33 
A1D86 O16  O2  O 0 1 N N N N N N 21.041 14.444 10.264 10.798 0.219  1.695  O16  A1D86 34 
A1D86 O32  O3  O 0 1 N N N N N N 17.753 21.574 19.430 -6.574 -1.134 1.189  O32  A1D86 35 
A1D86 O8   O4  O 0 1 N N N N N N 21.579 20.704 12.246 2.498  -1.110 -0.239 O8   A1D86 36 
A1D86 H1   H1  H 0 1 N N N N N N 19.307 20.180 12.484 -1.105 -0.964 0.818  H1   A1D86 37 
A1D86 H11  H2  H 0 1 N N N N N N 19.259 20.967 14.098 0.584  -0.451 1.043  H11  A1D86 38 
A1D86 H4   H3  H 0 1 N N N N N N 22.965 22.783 11.240 3.013  -2.824 -2.151 H4   A1D86 39 
A1D86 H5   H4  H 0 1 N N N N N N 22.080 25.072 11.073 1.322  -4.001 -3.498 H5   A1D86 40 
A1D86 H6   H5  H 0 1 N N N N N N 19.800 25.570 11.829 -1.073 -3.601 -3.093 H6   A1D86 41 
A1D86 H7   H6  H 0 1 N N N N N N 18.371 23.775 12.708 -1.781 -2.030 -1.336 H7   A1D86 42 
A1D86 H9   H7  H 0 1 N N N N N N 23.248 20.562 10.997 4.119  -1.196 -1.516 H9   A1D86 43 
A1D86 H91  H8  H 0 1 N N N N N N 23.574 21.170 12.655 4.023  -2.501 -0.311 H91  A1D86 44 
A1D86 H101 H9  H 0 0 N N N N N N 23.154 19.046 13.611 4.569  0.434  0.322  H101 A1D86 45 
A1D86 H10  H10 H 0 1 N N N N N N 24.291 18.818 12.239 4.542  -0.907 1.492  H10  A1D86 46 
A1D86 H112 H11 H 0 0 N N N N N N 22.392 17.997 10.839 6.401  -2.003 0.206  H112 A1D86 47 
A1D86 H111 H12 H 0 0 N N N N N N 21.303 18.161 12.258 6.470  -0.571 -0.849 H111 A1D86 48 
A1D86 H12  H13 H 0 1 N N N N N N 23.848 16.486 12.069 6.885  0.846  1.184  H12  A1D86 49 
A1D86 H121 H14 H 0 0 N N N N N N 22.894 16.733 13.570 6.941  -0.638 2.165  H121 A1D86 50 
A1D86 H131 H15 H 0 0 N N N N N N 20.971 15.639 12.422 8.801  -1.480 0.703  H131 A1D86 51 
A1D86 H13  H16 H 0 1 N N N N N N 22.391 14.593 12.764 8.787  0.079  -0.156 H13  A1D86 52 
A1D86 H19  H17 H 0 1 N N N N N N 18.321 20.856 10.130 2.339  0.793  -0.587 H19  A1D86 53 
A1D86 H20  H18 H 0 1 N N N N N N 16.563 20.905 8.395  3.461  2.716  -1.626 H20  A1D86 54 
A1D86 H21  H19 H 0 1 N N N N N N 14.221 21.304 8.974  2.152  4.632  -2.439 H21  A1D86 55 
A1D86 H22  H20 H 0 1 N N N N N N 13.524 21.646 11.313 -0.293 4.647  -2.226 H22  A1D86 56 
A1D86 H27  H21 H 0 1 N N N N N N 15.327 20.399 15.823 -2.217 -1.349 0.045  H27  A1D86 57 
A1D86 H28  H22 H 0 1 N N N N N N 15.872 20.314 18.213 -4.323 -2.397 0.759  H28  A1D86 58 
A1D86 H30  H23 H 0 1 N N N N N N 19.233 22.861 17.542 -6.244 1.423  0.742  H30  A1D86 59 
A1D86 H31  H24 H 0 1 N N N N N N 18.746 22.870 15.134 -4.141 2.485  0.039  H31  A1D86 60 
A1D86 H2   H25 H 0 1 N N N N N N 21.166 14.228 9.347  11.321 0.611  2.408  H2   A1D86 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 
A1D86 C20 C21  DOUB Y N 1  
A1D86 C20 C19  SING Y N 2  
A1D86 C21 C22  SING Y N 3  
A1D86 O15 C14  DOUB N N 4  
A1D86 O16 C14  SING N N 5  
A1D86 C19 C18  DOUB Y N 6  
A1D86 C14 C13  SING N N 7  
A1D86 C22 C23  DOUB Y N 8  
A1D86 C5  C4   DOUB Y N 9  
A1D86 C5  C6   SING Y N 10 
A1D86 C4  C3   SING Y N 11 
A1D86 C18 C23  SING Y N 12 
A1D86 C18 N17  SING Y N 13 
A1D86 C6  C7   DOUB Y N 14 
A1D86 C11 C12  SING N N 15 
A1D86 C11 C10  SING N N 16 
A1D86 C23 N24  SING Y N 17 
A1D86 C9  O8   SING N N 18 
A1D86 C9  C10  SING N N 19 
A1D86 C3  O8   SING N N 20 
A1D86 C3  C2   DOUB Y N 21 
A1D86 C13 C12  SING N N 22 
A1D86 C7  C2   SING Y N 23 
A1D86 C2  C1   SING N N 24 
A1D86 N17 C1   SING N N 25 
A1D86 N17 C25  SING Y N 26 
A1D86 N24 C25  DOUB Y N 27 
A1D86 C25 C26  SING N N 28 
A1D86 C26 C31  DOUB Y N 29 
A1D86 C26 C27  SING Y N 30 
A1D86 C31 C30  SING Y N 31 
A1D86 C27 C28  DOUB Y N 32 
A1D86 C30 C29  DOUB Y N 33 
A1D86 C28 C29  SING Y N 34 
A1D86 C29 O32  SING N N 35 
A1D86 O32 C33  SING N N 36 
A1D86 F34 C33  SING N N 37 
A1D86 F35 C33  SING N N 38 
A1D86 C33 F36  SING N N 39 
A1D86 C1  H1   SING N N 40 
A1D86 C1  H11  SING N N 41 
A1D86 C4  H4   SING N N 42 
A1D86 C5  H5   SING N N 43 
A1D86 C6  H6   SING N N 44 
A1D86 C7  H7   SING N N 45 
A1D86 C9  H9   SING N N 46 
A1D86 C9  H91  SING N N 47 
A1D86 C10 H101 SING N N 48 
A1D86 C10 H10  SING N N 49 
A1D86 C11 H112 SING N N 50 
A1D86 C11 H111 SING N N 51 
A1D86 C12 H12  SING N N 52 
A1D86 C12 H121 SING N N 53 
A1D86 C13 H131 SING N N 54 
A1D86 C13 H13  SING N N 55 
A1D86 C19 H19  SING N N 56 
A1D86 C20 H20  SING N N 57 
A1D86 C21 H21  SING N N 58 
A1D86 C22 H22  SING N N 59 
A1D86 C27 H27  SING N N 60 
A1D86 C28 H28  SING N N 61 
A1D86 C30 H30  SING N N 62 
A1D86 C31 H31  SING N N 63 
A1D86 O16 H2   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 
A1D86 InChI            InChI                1.06  "InChI=1S/C27H25F3N2O4/c28-27(29,30)36-21-15-13-19(14-16-21)26-31-22-9-4-5-10-23(22)32(26)18-20-8-3-6-11-24(20)35-17-7-1-2-12-25(33)34/h3-6,8-11,13-16H,1-2,7,12,17-18H2,(H,33,34)" 
A1D86 InChIKey         InChI                1.06  CIJJQZAOSIHXTJ-UHFFFAOYSA-N                                                                                                                                                         
A1D86 SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCCCCOc1ccccc1Cn2c3ccccc3nc2c4ccc(OC(F)(F)F)cc4"                                                                                                                             
A1D86 SMILES           CACTVS               3.385 "OC(=O)CCCCCOc1ccccc1Cn2c3ccccc3nc2c4ccc(OC(F)(F)F)cc4"                                                                                                                             
A1D86 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)Cn2c3ccccc3nc2c4ccc(cc4)OC(F)(F)F)OCCCCCC(=O)O"                                                                                                                         
A1D86 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)Cn2c3ccccc3nc2c4ccc(cc4)OC(F)(F)F)OCCCCCC(=O)O"                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1D86 
_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        "6-[2-[[2-[4-(trifluoromethyloxy)phenyl]benzimidazol-1-yl]methyl]phenoxy]hexanoic 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 
A1D86 "Create component" 2024-06-12 PDBC 
A1D86 "Initial release"  2025-12-24 RCSB 
# 
