data_A1L76
# 
_chem_comp.id                                    A1L76 
_chem_comp.name                                  "(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-bis(prop-2-enyl)silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H44 O6 Si" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-27 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        540.763 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L76 
_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        9M18 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L76 C10  C1  C  0 1 N N N N N N 15.922 5.503  26.311 1.118   -4.133 0.964  C10  A1L76 1  
A1L76 C13  C2  C  0 1 Y N N N N N 12.534 2.128  25.888 3.350   0.031  -1.659 C13  A1L76 2  
A1L76 C15  C3  C  0 1 Y N N N N N 11.173 3.497  27.238 4.027   -0.550 0.571  C15  A1L76 3  
A1L76 C20  C4  C  0 1 N N N N N N 8.517  -0.568 26.581 6.537   3.533  -0.280 C20  A1L76 4  
A1L76 C21  C5  C  0 1 N N N N N N 7.485  0.333  25.940 5.661   4.111  0.834  C21  A1L76 5  
A1L76 C22  C6  C  0 1 N N N N N N 7.722  0.039  28.849 7.970   2.496  1.485  C22  A1L76 6  
A1L76 C26  C7  C  0 1 N N S N N N 14.810 6.948  17.409 -6.402  1.136  0.766  C26  A1L76 7  
A1L76 C28  C8  C  0 1 N N N N N N 13.648 7.815  16.999 -7.402  1.440  -0.352 C28  A1L76 8  
A1L76 C01  C9  C  0 1 Y N N N N N 14.705 7.859  22.114 -2.899  -0.880 -0.451 C01  A1L76 9  
A1L76 C02  C10 C  0 1 Y N N N N N 14.243 7.023  21.136 -3.165  -0.619 0.885  C02  A1L76 10 
A1L76 C03  C11 C  0 1 Y N N N N N 13.742 5.806  21.546 -2.266  -1.024 1.861  C03  A1L76 11 
A1L76 C04  C12 C  0 1 Y N N N N N 13.716 5.440  22.871 -1.109  -1.686 1.500  C04  A1L76 12 
A1L76 C05  C13 C  0 1 Y N N N N N 14.194 6.281  23.836 -0.845  -1.945 0.168  C05  A1L76 13 
A1L76 C06  C14 C  0 1 Y N N N N N 14.676 7.488  23.436 -1.740  -1.542 -0.807 C06  A1L76 14 
A1L76 C09  C15 C  0 1 Y N N N N N 13.063 4.430  26.110 2.129   -1.617 -0.425 C09  A1L76 15 
A1L76 C11  C16 C  0 1 N N N N N N 13.623 7.465  26.467 0.481   -3.659 -1.973 C11  A1L76 16 
A1L76 C12  C17 C  0 1 Y N N N N N 13.338 3.193  25.593 2.310   -0.874 -1.577 C12  A1L76 17 
A1L76 C14  C18 C  0 1 Y N N N N N 11.451 2.271  26.708 4.214   0.194  -0.586 C14  A1L76 18 
A1L76 C16  C19 C  0 1 Y N N N N N 11.974 4.577  26.942 2.981   -1.449 0.651  C16  A1L76 19 
A1L76 C18  C20 C  0 1 N N N N N N 9.637  1.269  27.862 6.090   1.194  0.477  C18  A1L76 20 
A1L76 C19  C21 C  0 1 N N N N N N 8.937  -0.069 27.948 7.181   2.231  0.201  C19  A1L76 21 
A1L76 C23  C22 C  0 1 N N N N N N 7.168  -1.338 29.153 8.977   3.622  1.241  C23  A1L76 22 
A1L76 C25  C23 C  0 1 N N N N N N 14.765 6.520  18.886 -5.184  0.420  0.180  C25  A1L76 23 
A1L76 C29  C24 C  0 1 N N N N N N 14.054 8.494  15.705 -8.673  2.042  0.250  C29  A1L76 24 
A1L76 C30  C25 C  0 1 N N N N N N 13.615 7.756  14.447 -9.657  2.341  -0.850 C30  A1L76 25 
A1L76 C33  C26 C  0 1 N N N N N N 13.203 4.810  20.553 -2.551  -0.741 3.313  C33  A1L76 26 
A1L76 C34  C27 C  0 1 N N N N N N 12.841 0.777  25.301 3.551   0.837  -2.916 C34  A1L76 27 
A1L76 C35  C28 C  0 1 N N N N N N 13.225 7.252  27.902 0.396   -2.606 -3.047 C35  A1L76 28 
A1L76 C36  C29 C  0 1 N N N N N N 12.298 8.016  28.388 1.292   -2.571 -4.002 C36  A1L76 29 
A1L76 C37  C30 C  0 1 N N N N N N 16.613 4.500  25.410 1.073   -3.512 2.336  C37  A1L76 30 
A1L76 C38  C31 C  0 1 N N N N N N 16.701 3.247  25.736 0.283   -4.010 3.255  C38  A1L76 31 
A1L76 O07  O1  O  0 1 N N N N N N 14.295 7.453  19.804 -4.304  0.033  1.237  O07  A1L76 32 
A1L76 O17  O2  O  0 1 N N N N N N 10.681 1.153  26.972 5.241   1.079  -0.666 O17  A1L76 33 
A1L76 O24  O3  O  0 1 N N N N N N 9.791  -1.022 28.420 8.064   1.736  -0.807 O24  A1L76 34 
A1L76 O27  O4  O  0 1 N N N N N N 14.744 5.844  16.539 -5.988  2.358  1.380  O27  A1L76 35 
A1L76 O31  O5  O  0 1 N N N N N N 13.060 8.399  13.535 -9.372  2.098  -1.999 O31  A1L76 36 
A1L76 O32  O6  O  0 1 N N N N N N 13.824 6.536  14.297 -10.852 2.878  -0.555 O32  A1L76 37 
A1L76 SI08 SI1 SI 0 0 N N N N N N 14.189 5.870  25.681 0.721   -2.840 -0.317 SI08 A1L76 38 
A1L76 H102 H1  H  0 0 N N N N N N 16.505 6.435  26.329 2.115   -4.534 0.779  H102 A1L76 39 
A1L76 H101 H2  H  0 0 N N N N N N 15.857 5.091  27.329 0.387   -4.939 0.906  H101 A1L76 40 
A1L76 H151 H3  H  0 0 N N N N N N 10.322 3.621  27.892 4.692   -0.419 1.411  H151 A1L76 41 
A1L76 H202 H4  H  0 0 N N N N N N 9.403  -0.611 25.931 5.922   3.332  -1.158 H202 A1L76 42 
A1L76 H201 H5  H  0 0 N N N N N N 8.091  -1.577 26.687 7.316   4.250  -0.539 H201 A1L76 43 
A1L76 H213 H6  H  0 0 N N N N N N 7.211  -0.067 24.953 5.188   5.028  0.485  H213 A1L76 44 
A1L76 H211 H7  H  0 0 N N N N N N 6.590  0.378  26.579 4.893   3.386  1.105  H211 A1L76 45 
A1L76 H212 H8  H  0 0 N N N N N N 7.903  1.344  25.823 6.279   4.329  1.705  H212 A1L76 46 
A1L76 H221 H9  H  0 0 N N N N N N 8.011  0.530  29.790 7.283   2.789  2.279  H221 A1L76 47 
A1L76 H222 H10 H  0 0 N N N N N N 6.949  0.638  28.345 8.501   1.591  1.779  H222 A1L76 48 
A1L76 H261 H11 H  0 0 N N N N N N 15.743 7.506  17.240 -6.875  0.496  1.512  H261 A1L76 49 
A1L76 H282 H12 H  0 0 N N N N N N 12.751 7.198  16.840 -6.960  2.149  -1.051 H282 A1L76 50 
A1L76 H281 H13 H  0 0 N N N N N N 13.443 8.567  17.775 -7.650  0.518  -0.878 H281 A1L76 51 
A1L76 H011 H14 H  0 0 N N N N N N 15.099 8.827  21.843 -3.599  -0.570 -1.212 H011 A1L76 52 
A1L76 H041 H15 H  0 0 N N N N N N 13.314 4.478  23.152 -0.408  -2.001 2.260  H041 A1L76 53 
A1L76 H061 H16 H  0 0 N N N N N N 15.047 8.176  24.181 -1.532  -1.746 -1.847 H061 A1L76 54 
A1L76 H111 H17 H  0 0 N N N N N N 14.444 8.196  26.427 -0.441  -4.241 -1.961 H111 A1L76 55 
A1L76 H112 H18 H  0 0 N N N N N N 12.759 7.853  25.909 1.324   -4.320 -2.177 H112 A1L76 56 
A1L76 H121 H19 H  0 0 N N N N N N 14.194 3.058  24.949 1.638   -1.001 -2.412 H121 A1L76 57 
A1L76 H161 H20 H  0 0 N N N N N N 11.748 5.545  27.364 2.830   -2.022 1.554  H161 A1L76 58 
A1L76 H181 H21 H  0 0 N N N N N N 10.022 1.552  28.853 6.551   0.229  0.686  H181 A1L76 59 
A1L76 H182 H22 H  0 0 N N N N N N 8.932  2.036  27.510 5.500   1.508  1.338  H182 A1L76 60 
A1L76 H231 H23 H  0 0 N N N N N N 6.288  -1.244 29.807 8.446   4.527  0.947  H231 A1L76 61 
A1L76 H232 H24 H  0 0 N N N N N N 6.876  -1.831 28.214 9.539   3.810  2.156  H232 A1L76 62 
A1L76 H233 H25 H  0 0 N N N N N N 7.938  -1.939 29.659 9.664   3.329  0.447  H233 A1L76 63 
A1L76 H251 H26 H  0 0 N N N N N N 15.789 6.250  19.184 -5.510  -0.466 -0.365 H251 A1L76 64 
A1L76 H252 H27 H  0 0 N N N N N N 14.117 5.633  18.954 -4.660  1.092  -0.500 H252 A1L76 65 
A1L76 H292 H28 H  0 0 N N N N N N 13.608 9.499  15.688 -9.115  1.332  0.950  H292 A1L76 66 
A1L76 H291 H29 H  0 0 N N N N N N 15.151 8.579  15.690 -8.425  2.964  0.776  H291 A1L76 67 
A1L76 H331 H30 H  0 0 N N N N N N 14.016 4.150  20.217 -3.111  -1.573 3.742  H331 A1L76 68 
A1L76 H332 H31 H  0 0 N N N N N N 12.415 4.208  21.029 -1.611  -0.620 3.852  H332 A1L76 69 
A1L76 H333 H32 H  0 0 N N N N N N 12.784 5.345  19.688 -3.139  0.173  3.397  H333 A1L76 70 
A1L76 H342 H33 H  0 0 N N N N N N 13.509 0.225  25.979 4.206   0.293  -3.596 H342 A1L76 71 
A1L76 H341 H34 H  0 0 N N N N N N 11.906 0.213  25.170 2.587   1.006  -3.398 H341 A1L76 72 
A1L76 H343 H35 H  0 0 N N N N N N 13.332 0.904  24.325 4.004   1.796  -2.665 H343 A1L76 73 
A1L76 H351 H36 H  0 0 N N N N N N 13.695 6.490  28.506 -0.403  -1.880 -3.029 H351 A1L76 74 
A1L76 H361 H37 H  0 0 N N N N N N 11.982 7.896  29.414 2.091   -3.297 -4.020 H361 A1L76 75 
A1L76 H362 H38 H  0 0 N N N N N N 11.841 8.772  27.767 1.231   -1.816 -4.772 H362 A1L76 76 
A1L76 H371 H39 H  0 0 N N N N N N 17.041 4.835  24.477 1.692   -2.656 2.562  H371 A1L76 77 
A1L76 H382 H40 H  0 0 N N N N N N 17.199 2.551  25.077 -0.336  -4.865 3.029  H382 A1L76 78 
A1L76 H381 H41 H  0 0 N N N N N N 16.277 2.900  26.667 0.251   -3.564 4.238  H381 A1L76 79 
A1L76 H241 H42 H  0 0 N N N N N N 9.339  -1.856 28.469 8.509   0.911  -0.570 H241 A1L76 80 
A1L76 H271 H43 H  0 0 N N N N N N 14.774 6.147  15.639 -5.558  2.977  0.773  H271 A1L76 81 
A1L76 H1   H44 H  0 1 N N N N N N 13.504 6.262  13.446 -11.450 3.053  -1.295 H1   A1L76 82 
# 
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 
A1L76 C01  C02  DOUB Y N 1  
A1L76 C01  C06  SING Y N 2  
A1L76 C02  C03  SING Y N 3  
A1L76 C02  O07  SING N N 4  
A1L76 C03  C04  DOUB Y N 5  
A1L76 C03  C33  SING N N 6  
A1L76 C04  C05  SING Y N 7  
A1L76 C05  C06  DOUB Y N 8  
A1L76 C05  SI08 SING N N 9  
A1L76 O07  C25  SING N N 10 
A1L76 SI08 C09  SING N N 11 
A1L76 SI08 C10  SING N N 12 
A1L76 SI08 C11  SING N N 13 
A1L76 C09  C12  DOUB Y N 14 
A1L76 C09  C16  SING Y N 15 
A1L76 C10  C37  SING N N 16 
A1L76 C11  C35  SING N N 17 
A1L76 C12  C13  SING Y N 18 
A1L76 C13  C14  DOUB Y N 19 
A1L76 C13  C34  SING N N 20 
A1L76 C14  C15  SING Y N 21 
A1L76 C14  O17  SING N N 22 
A1L76 C15  C16  DOUB Y N 23 
A1L76 O17  C18  SING N N 24 
A1L76 C18  C19  SING N N 25 
A1L76 C19  C20  SING N N 26 
A1L76 C19  C22  SING N N 27 
A1L76 C19  O24  SING N N 28 
A1L76 C20  C21  SING N N 29 
A1L76 C22  C23  SING N N 30 
A1L76 C25  C26  SING N N 31 
A1L76 C26  O27  SING N N 32 
A1L76 C26  C28  SING N N 33 
A1L76 C28  C29  SING N N 34 
A1L76 C29  C30  SING N N 35 
A1L76 C30  O31  DOUB N N 36 
A1L76 C30  O32  SING N N 37 
A1L76 C35  C36  DOUB N N 38 
A1L76 C37  C38  DOUB N N 39 
A1L76 C10  H102 SING N N 40 
A1L76 C10  H101 SING N N 41 
A1L76 C15  H151 SING N N 42 
A1L76 C20  H202 SING N N 43 
A1L76 C20  H201 SING N N 44 
A1L76 C21  H213 SING N N 45 
A1L76 C21  H211 SING N N 46 
A1L76 C21  H212 SING N N 47 
A1L76 C22  H221 SING N N 48 
A1L76 C22  H222 SING N N 49 
A1L76 C26  H261 SING N N 50 
A1L76 C28  H282 SING N N 51 
A1L76 C28  H281 SING N N 52 
A1L76 C01  H011 SING N N 53 
A1L76 C04  H041 SING N N 54 
A1L76 C06  H061 SING N N 55 
A1L76 C11  H111 SING N N 56 
A1L76 C11  H112 SING N N 57 
A1L76 C12  H121 SING N N 58 
A1L76 C16  H161 SING N N 59 
A1L76 C18  H181 SING N N 60 
A1L76 C18  H182 SING N N 61 
A1L76 C23  H231 SING N N 62 
A1L76 C23  H232 SING N N 63 
A1L76 C23  H233 SING N N 64 
A1L76 C25  H251 SING N N 65 
A1L76 C25  H252 SING N N 66 
A1L76 C29  H292 SING N N 67 
A1L76 C29  H291 SING N N 68 
A1L76 C33  H331 SING N N 69 
A1L76 C33  H332 SING N N 70 
A1L76 C33  H333 SING N N 71 
A1L76 C34  H342 SING N N 72 
A1L76 C34  H341 SING N N 73 
A1L76 C34  H343 SING N N 74 
A1L76 C35  H351 SING N N 75 
A1L76 C36  H361 SING N N 76 
A1L76 C36  H362 SING N N 77 
A1L76 C37  H371 SING N N 78 
A1L76 C38  H382 SING N N 79 
A1L76 C38  H381 SING N N 80 
A1L76 O24  H241 SING N N 81 
A1L76 O27  H271 SING N N 82 
A1L76 O32  H1   SING N N 83 
# 
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 
A1L76 InChI            InChI                1.06  "InChI=1S/C31H44O6Si/c1-7-17-38(18-8-2,27-13-15-29(24(6)20-27)37-22-31(35,9-3)10-4)26-12-14-28(23(5)19-26)36-21-25(32)11-16-30(33)34/h7-8,12-15,19-20,25,32,35H,1-2,9-11,16-18,21-22H2,3-6H3,(H,33,34)/t25-/m1/s1" 
A1L76 InChIKey         InChI                1.06  ACVDDFOGQPPGOI-RUZDIDTESA-N                                                                                                                                                                                        
A1L76 SMILES_CANONICAL CACTVS               3.385 "CCC(O)(CC)COc1ccc(cc1C)[Si](CC=C)(CC=C)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2"                                                                                                                                          
A1L76 SMILES           CACTVS               3.385 "CCC(O)(CC)COc1ccc(cc1C)[Si](CC=C)(CC=C)c2ccc(OC[CH](O)CCC(O)=O)c(C)c2"                                                                                                                                            
A1L76 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(cc1C)[Si](CC=C)(CC=C)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O)O"                                                                                                                                           
A1L76 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(cc1C)[Si](CC=C)(CC=C)c2ccc(c(c2)C)OCC(CCC(=O)O)O)O"                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1L76 
_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~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-bis(prop-2-enyl)silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic 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 
A1L76 "Create component" 2025-02-27 PDBJ 
A1L76 "Initial release"  2025-06-11 RCSB 
# 
