data_A1AIZ
# 
_chem_comp.id                                    A1AIZ 
_chem_comp.name                                  "(1r,4r)-N-[4-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy}phenoxy)butyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H32 F3 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-27 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        599.660 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AIZ 
_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        9B25 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AIZ C10 C1  C 0 1 Y N N N N N 30.401 -8.475  17.888 -6.678 2.815  -0.932 C10 A1AIZ 1  
A1AIZ C13 C2  C 0 1 Y N N N N N 31.750 -8.147  20.121 -5.884 3.965  1.469  C13 A1AIZ 2  
A1AIZ C15 C3  C 0 1 Y N N N N N 31.201 -5.432  14.834 -8.141 -1.633 -0.135 C15 A1AIZ 3  
A1AIZ C17 C4  C 0 1 Y N N N N N 31.400 -3.929  18.967 -4.048 -0.205 0.795  C17 A1AIZ 4  
A1AIZ C20 C5  C 0 1 Y N N N N N 29.205 -3.358  19.593 -2.856 -0.512 -1.263 C20 A1AIZ 5  
A1AIZ C21 C6  C 0 1 Y N N N N N 30.048 -3.972  18.743 -4.049 -0.462 -0.569 C21 A1AIZ 6  
A1AIZ C22 C7  C 0 1 N N N N N N 25.370 1.643   21.362 6.839  0.108  -1.440 C22 A1AIZ 7  
A1AIZ C24 C8  C 0 1 N N N N N N 21.053 1.094   21.371 10.710 -0.572 0.320  C24 A1AIZ 8  
A1AIZ C26 C9  C 0 1 N N N N N N 23.363 0.333   20.703 9.311  0.249  -1.581 C26 A1AIZ 9  
A1AIZ C28 C10 C 0 1 Y N N N N N 31.677 -4.584  15.786 -6.962 -1.678 0.614  C28 A1AIZ 10 
A1AIZ C01 C11 C 0 1 N N N N N N 28.223 1.278   20.282 3.205  0.011  -0.660 C01 A1AIZ 11 
A1AIZ C02 C12 C 0 1 Y N N N N N 31.283 -6.499  16.857 -7.057 0.631  0.203  C02 A1AIZ 12 
A1AIZ C03 C13 C 0 1 Y N N N N N 31.839 -3.268  20.071 -2.849 0.002  1.461  C03 A1AIZ 13 
A1AIZ C04 C14 C 0 1 Y N N N N N 31.750 -5.201  16.988 -6.375 -0.359 0.783  C04 A1AIZ 14 
A1AIZ C05 C15 C 0 1 N N N N N N 28.006 -0.222  20.462 1.924  -0.228 -1.462 C05 A1AIZ 15 
A1AIZ C06 C16 C 0 1 N N N N N N 24.017 1.120   21.855 8.101  0.343  -0.650 C06 A1AIZ 16 
A1AIZ C07 C17 C 0 1 Y N N N N N 31.206 -7.406  17.910 -6.657 2.052  0.238  C07 A1AIZ 17 
A1AIZ C08 C18 C 0 1 N N N N N N 28.733 -0.723  21.722 0.714  -0.133 -0.530 C08 A1AIZ 18 
A1AIZ C09 C19 C 0 1 N N N N N N 23.115 2.247   22.353 8.219  -0.715 0.449  C09 A1AIZ 19 
A1AIZ C11 C20 C 0 1 Y N N N N N 30.274 -9.354  18.902 -6.304 4.141  -0.895 C11 A1AIZ 20 
A1AIZ C12 C21 C 0 1 Y N N N N N 30.958 -9.206  20.058 -5.906 4.719  0.303  C12 A1AIZ 21 
A1AIZ C14 C22 C 0 1 Y N N N N N 31.848 -7.285  19.092 -6.257 2.638  1.441  C14 A1AIZ 22 
A1AIZ C16 C23 C 0 1 N N N N N N 21.678 1.793   22.588 9.500  -0.477 1.251  C16 A1AIZ 23 
A1AIZ C18 C24 C 0 1 Y N N N N N 30.985 -2.673  20.917 -1.656 -0.048 0.766  C18 A1AIZ 24 
A1AIZ C19 C25 C 0 1 Y N N N N N 29.643 -2.690  20.667 -1.657 -0.306 -0.596 C19 A1AIZ 25 
A1AIZ C23 C26 C 0 1 N N N N N N 27.859 1.947   21.609 4.415  -0.084 -1.591 C23 A1AIZ 26 
A1AIZ C25 C27 C 0 1 N N N N N N 21.930 -0.092  20.958 10.592 0.487  -0.779 C25 A1AIZ 27 
A1AIZ C27 C28 C 0 1 N N N N N N 19.634 0.740   21.557 11.991 -0.334 1.122  C27 A1AIZ 28 
A1AIZ C29 C29 C 0 1 Y N N N N N 32.022 -3.290  15.494 -6.503 -2.926 1.092  C29 A1AIZ 29 
A1AIZ C30 C30 C 0 1 Y N N N N N 31.881 -2.836  14.215 -7.198 -4.065 0.827  C30 A1AIZ 30 
A1AIZ C31 C31 C 0 1 Y N N N N N 31.376 -3.651  13.210 -8.372 -4.020 0.080  C31 A1AIZ 31 
A1AIZ C32 C32 C 0 1 Y N N N N N 31.036 -4.941  13.562 -8.840 -2.815 -0.402 C32 A1AIZ 32 
A1AIZ F01 F1  F 0 1 N N N N N N 19.496 -0.137  22.527 11.948 0.938  1.703  F01 A1AIZ 33 
A1AIZ F02 F2  F 0 1 N N N N N N 18.905 1.771   21.880 12.099 -1.301 2.126  F02 A1AIZ 34 
A1AIZ F03 F3  F 0 1 N N N N N N 19.132 0.222   20.455 13.097 -0.420 0.270  F03 A1AIZ 35 
A1AIZ N01 N1  N 0 1 N N N N N N 26.534 1.461   22.068 5.641  0.144  -0.823 N01 A1AIZ 36 
A1AIZ O01 O1  O 0 1 N N N N N N 30.851 -10.118 21.076 -5.538 6.027  0.336  O01 A1AIZ 37 
A1AIZ O02 O2  O 0 1 N N N N N N 28.768 -2.100  21.557 -0.482 -0.356 -1.280 O02 A1AIZ 38 
A1AIZ O03 O3  O 0 1 N N N N N N 32.246 -4.557  18.121 -5.223 -0.150 1.477  O03 A1AIZ 39 
A1AIZ O04 O4  O 0 1 N N N N N N 25.448 2.241   20.317 6.902  -0.113 -2.631 O04 A1AIZ 40 
A1AIZ O05 O5  O 0 1 N N N N N N 31.228 -3.135  11.952 -9.054 -5.167 -0.182 O05 A1AIZ 41 
A1AIZ S01 S1  S 0 1 Y N N N N N 30.900 -6.852  15.383 -8.489 0.025  -0.607 S01 A1AIZ 42 
A1AIZ H10 H1  H 0 1 N N N N N N 29.814 -8.645  16.998 -6.983 2.365  -1.865 H10 A1AIZ 43 
A1AIZ H07 H2  H 0 1 N N N N N N 32.329 -7.971  21.016 -5.574 4.418  2.399  H07 A1AIZ 44 
A1AIZ H20 H3  H 0 1 N N N N N N 28.143 -3.406  19.403 -2.857 -0.713 -2.324 H20 A1AIZ 45 
A1AIZ H05 H4  H 0 1 N N N N N N 29.660 -4.499  17.884 -4.983 -0.624 -1.087 H05 A1AIZ 46 
A1AIZ H02 H5  H 0 1 N N N N N N 21.099 1.816   20.543 10.744 -1.563 -0.133 H02 A1AIZ 47 
A1AIZ H32 H6  H 0 1 N N N N N N 23.962 -0.572  20.523 9.345  -0.743 -2.034 H32 A1AIZ 48 
A1AIZ H31 H7  H 0 1 N N N N N N 23.377 0.967   19.804 9.227  1.003  -2.364 H31 A1AIZ 49 
A1AIZ H01 H8  H 0 1 N N N N N N 29.275 1.480   20.034 3.171  1.002  -0.207 H01 A1AIZ 50 
A1AIZ H12 H9  H 0 1 N N N N N N 27.577 1.659   19.477 3.289  -0.743 0.123  H12 A1AIZ 51 
A1AIZ H18 H10 H 0 1 N N N N N N 32.899 -3.221  20.271 -2.848 0.203  2.522  H18 A1AIZ 52 
A1AIZ H09 H11 H 0 1 N N N N N N 26.929 -0.423  20.561 1.840  0.527  -2.244 H09 A1AIZ 53 
A1AIZ H13 H12 H 0 1 N N N N N N 28.398 -0.753  19.582 1.958  -1.219 -1.914 H13 A1AIZ 54 
A1AIZ H14 H13 H 0 1 N N N N N N 24.197 0.425   22.688 8.067  1.334  -0.197 H14 A1AIZ 55 
A1AIZ H17 H14 H 0 1 N N N N N N 29.751 -0.309  21.778 0.798  -0.887 0.252  H17 A1AIZ 56 
A1AIZ H16 H15 H 0 1 N N N N N N 28.176 -0.451  22.630 0.680  0.858  -0.078 H16 A1AIZ 57 
A1AIZ H23 H16 H 0 1 N N N N N N 23.522 2.630   23.300 7.357  -0.648 1.112  H23 A1AIZ 58 
A1AIZ H22 H17 H 0 1 N N N N N N 23.111 3.052   21.603 8.253  -1.707 -0.004 H22 A1AIZ 59 
A1AIZ H11 H18 H 0 1 N N N N N N 29.609 -10.197 18.788 -6.319 4.731  -1.799 H11 A1AIZ 60 
A1AIZ H08 H19 H 0 1 N N N N N N 32.492 -6.428  19.222 -6.239 2.052  2.348  H08 A1AIZ 61 
A1AIZ H25 H20 H 0 1 N N N N N N 21.069 2.675   22.834 9.584  -1.231 2.034  H25 A1AIZ 62 
A1AIZ H15 H21 H 0 1 N N N N N N 21.668 1.092   23.436 9.466  0.514  1.704  H15 A1AIZ 63 
A1AIZ H03 H22 H 0 1 N N N N N N 31.361 -2.178  21.800 -0.722 0.113  1.285  H03 A1AIZ 64 
A1AIZ H19 H23 H 0 1 N N N N N N 28.620 1.700   22.364 4.449  -1.075 -2.044 H19 A1AIZ 65 
A1AIZ H21 H24 H 0 1 N N N N N N 27.820 3.038   21.470 4.331  0.670  -2.374 H21 A1AIZ 66 
A1AIZ H06 H25 H 0 1 N N N N N N 21.520 -0.535  20.038 10.558 1.478  -0.326 H06 A1AIZ 67 
A1AIZ H30 H26 H 0 1 N N N N N N 21.918 -0.842  21.763 11.454 0.419  -1.442 H30 A1AIZ 68 
A1AIZ H26 H27 H 0 1 N N N N N N 32.401 -2.638  16.267 -5.593 -2.976 1.672  H26 A1AIZ 69 
A1AIZ H27 H28 H 0 1 N N N N N N 32.168 -1.822  13.979 -6.835 -5.012 1.199  H27 A1AIZ 70 
A1AIZ H29 H29 H 0 1 N N N N N N 30.623 -5.592  12.806 -9.751 -2.783 -0.981 H29 A1AIZ 71 
A1AIZ H24 H30 H 0 1 N N N N N N 26.486 0.974   22.940 5.591  0.321  0.129  H24 A1AIZ 72 
A1AIZ H04 H31 H 0 1 N N N N N N 31.401 -9.849  21.802 -6.268 6.637  0.511  H04 A1AIZ 73 
A1AIZ H28 H32 H 0 1 N N N N N N 31.526 -2.233  11.942 -8.780 -5.610 -0.996 H28 A1AIZ 74 
# 
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 
A1AIZ O05 C31 SING N N 1  
A1AIZ C31 C32 DOUB Y N 2  
A1AIZ C31 C30 SING Y N 3  
A1AIZ C32 C15 SING Y N 4  
A1AIZ C30 C29 DOUB Y N 5  
A1AIZ C15 S01 SING Y N 6  
A1AIZ C15 C28 DOUB Y N 7  
A1AIZ S01 C02 SING Y N 8  
A1AIZ C29 C28 SING Y N 9  
A1AIZ C28 C04 SING Y N 10 
A1AIZ C02 C04 DOUB Y N 11 
A1AIZ C02 C07 SING N N 12 
A1AIZ C04 O03 SING N N 13 
A1AIZ C10 C07 DOUB Y N 14 
A1AIZ C10 C11 SING Y N 15 
A1AIZ C07 C14 SING Y N 16 
A1AIZ O03 C17 SING N N 17 
A1AIZ C21 C17 DOUB Y N 18 
A1AIZ C21 C20 SING Y N 19 
A1AIZ C11 C12 DOUB Y N 20 
A1AIZ C17 C03 SING Y N 21 
A1AIZ C14 C13 DOUB Y N 22 
A1AIZ C20 C19 DOUB Y N 23 
A1AIZ C12 C13 SING Y N 24 
A1AIZ C12 O01 SING N N 25 
A1AIZ C03 C18 DOUB Y N 26 
A1AIZ C01 C05 SING N N 27 
A1AIZ C01 C23 SING N N 28 
A1AIZ O04 C22 DOUB N N 29 
A1AIZ F03 C27 SING N N 30 
A1AIZ C05 C08 SING N N 31 
A1AIZ C19 C18 SING Y N 32 
A1AIZ C19 O02 SING N N 33 
A1AIZ C26 C25 SING N N 34 
A1AIZ C26 C06 SING N N 35 
A1AIZ C25 C24 SING N N 36 
A1AIZ C22 C06 SING N N 37 
A1AIZ C22 N01 SING N N 38 
A1AIZ C24 C27 SING N N 39 
A1AIZ C24 C16 SING N N 40 
A1AIZ O02 C08 SING N N 41 
A1AIZ C27 F02 SING N N 42 
A1AIZ C27 F01 SING N N 43 
A1AIZ C23 N01 SING N N 44 
A1AIZ C06 C09 SING N N 45 
A1AIZ C09 C16 SING N N 46 
A1AIZ C10 H10 SING N N 47 
A1AIZ C13 H07 SING N N 48 
A1AIZ C20 H20 SING N N 49 
A1AIZ C21 H05 SING N N 50 
A1AIZ C24 H02 SING N N 51 
A1AIZ C26 H32 SING N N 52 
A1AIZ C26 H31 SING N N 53 
A1AIZ C01 H01 SING N N 54 
A1AIZ C01 H12 SING N N 55 
A1AIZ C03 H18 SING N N 56 
A1AIZ C05 H09 SING N N 57 
A1AIZ C05 H13 SING N N 58 
A1AIZ C06 H14 SING N N 59 
A1AIZ C08 H17 SING N N 60 
A1AIZ C08 H16 SING N N 61 
A1AIZ C09 H23 SING N N 62 
A1AIZ C09 H22 SING N N 63 
A1AIZ C11 H11 SING N N 64 
A1AIZ C14 H08 SING N N 65 
A1AIZ C16 H25 SING N N 66 
A1AIZ C16 H15 SING N N 67 
A1AIZ C18 H03 SING N N 68 
A1AIZ C23 H19 SING N N 69 
A1AIZ C23 H21 SING N N 70 
A1AIZ C25 H06 SING N N 71 
A1AIZ C25 H30 SING N N 72 
A1AIZ C29 H26 SING N N 73 
A1AIZ C30 H27 SING N N 74 
A1AIZ C32 H29 SING N N 75 
A1AIZ N01 H24 SING N N 76 
A1AIZ O01 H04 SING N N 77 
A1AIZ O05 H28 SING N N 78 
# 
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 
A1AIZ SMILES           ACDLabs              12.01 "FC(F)(F)C1CCC(CC1)C(=O)NCCCCOc1ccc(cc1)Oc1c2ccc(O)cc2sc1c1ccc(O)cc1"                                                                                                                                                     
A1AIZ InChI            InChI                1.06  "InChI=1S/C32H32F3NO5S/c33-32(34,35)22-7-3-21(4-8-22)31(39)36-17-1-2-18-40-25-12-14-26(15-13-25)41-29-27-16-11-24(38)19-28(27)42-30(29)20-5-9-23(37)10-6-20/h5-6,9-16,19,21-22,37-38H,1-4,7-8,17-18H2,(H,36,39)/t21-,22-" 
A1AIZ InChIKey         InChI                1.06  MVWQFGVVPQWODY-HZCBDIJESA-N                                                                                                                                                                                               
A1AIZ SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)c2sc3cc(O)ccc3c2Oc4ccc(OCCCCNC(=O)[C@@H]5CC[C@H](CC5)C(F)(F)F)cc4"                                                                                                                                            
A1AIZ SMILES           CACTVS               3.385 "Oc1ccc(cc1)c2sc3cc(O)ccc3c2Oc4ccc(OCCCCNC(=O)[CH]5CC[CH](CC5)C(F)(F)F)cc4"                                                                                                                                               
A1AIZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)OCCCCNC(=O)C5CCC(CC5)C(F)(F)F)O"                                                                                                                                                   
A1AIZ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)OCCCCNC(=O)C5CCC(CC5)C(F)(F)F)O"                                                                                                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AIZ "SYSTEMATIC NAME" ACDLabs              12.01 "(1r,4r)-N-[4-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy}phenoxy)butyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide" 
A1AIZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]butyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AIZ "Create component" 2024-03-27 RCSB 
A1AIZ "Initial release"  2025-08-27 RCSB 
# 
