data_A1L8A
# 
_chem_comp.id                                    A1L8A 
_chem_comp.name                                  "(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-methyl-phenyl-silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H42 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                        550.758 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L8A 
_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        9M1C 
_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 
A1L8A C10  C1  C  0 1 N N N N N N 16.327 4.423  26.050 0.738   -2.431 3.033  C10  A1L8A 1  
A1L8A C13  C2  C  0 1 Y N N N N N 12.647 1.513  26.046 3.544   -0.205 -1.043 C13  A1L8A 2  
A1L8A C15  C3  C  0 1 Y N N N N N 11.416 2.938  27.427 3.736   0.562  1.225  C15  A1L8A 3  
A1L8A C20  C4  C  0 1 N N N N N N 8.468  -0.913 26.756 6.208   3.988  -1.205 C20  A1L8A 4  
A1L8A C21  C5  C  0 1 N N N N N N 7.488  0.028  26.108 5.124   4.924  -0.666 C21  A1L8A 5  
A1L8A C22  C6  C  0 1 N N N N N N 7.830  -0.206 29.107 7.336   4.122  1.020  C22  A1L8A 6  
A1L8A C26  C7  C  0 1 N N S N N N 14.200 7.967  18.303 -6.530  0.992  -0.645 C26  A1L8A 7  
A1L8A C28  C8  C  0 1 N N N N N N 12.802 0.145  25.447 3.987   -0.149 -2.482 C28  A1L8A 8  
A1L8A C01  C9  C  0 1 Y N N N N N 13.713 5.780  21.927 -2.833  -0.365 0.875  C01  A1L8A 9  
A1L8A C02  C10 C  0 1 Y N N N N N 14.037 7.099  21.757 -3.293  -0.748 -0.377 C02  A1L8A 10 
A1L8A C03  C11 C  0 1 Y N N N N N 14.513 7.778  22.812 -2.531  -1.599 -1.163 C03  A1L8A 11 
A1L8A C04  C12 C  0 1 Y N N N N N 14.669 7.190  24.030 -1.316  -2.063 -0.699 C04  A1L8A 12 
A1L8A C05  C13 C  0 1 Y N N N N N 14.350 5.888  24.227 -0.859  -1.680 0.549  C05  A1L8A 13 
A1L8A C06  C14 C  0 1 Y N N N N N 13.868 5.190  23.162 -1.617  -0.832 1.335  C06  A1L8A 14 
A1L8A C09  C15 C  0 1 Y N N N N N 13.371 3.735  26.314 2.140   -1.131 0.661  C09  A1L8A 15 
A1L8A C11  C16 C  0 1 Y N N N N N 14.307 6.443  27.237 1.121   -3.999 0.449  C11  A1L8A 16 
A1L8A C12  C17 C  0 1 Y N N N N N 13.536 2.504  25.783 2.543   -1.076 -0.660 C12  A1L8A 17 
A1L8A C14  C18 C  0 1 Y N N N N N 11.592 1.724  26.872 4.146   0.615  -0.100 C14  A1L8A 18 
A1L8A C16  C19 C  0 1 Y N N N N N 12.307 3.944  27.159 2.730   -0.306 1.601  C16  A1L8A 19 
A1L8A C18  C20 C  0 1 N N N N N N 9.692  0.865  27.963 5.709   2.284  0.553  C18  A1L8A 20 
A1L8A C19  C21 C  0 1 N N N N N N 8.957  -0.440 28.111 6.798   3.173  -0.052 C19  A1L8A 21 
A1L8A C23  C22 C  0 1 N N N N N N 7.004  -1.432 29.390 8.334   5.094  0.387  C23  A1L8A 22 
A1L8A C25  C23 C  0 1 N N N N N N 13.454 7.307  19.432 -5.220  0.583  0.032  C25  A1L8A 23 
A1L8A C27  C24 C  0 1 N N N N N N 14.865 9.234  22.592 -3.028  -2.017 -2.523 C27  A1L8A 24 
A1L8A C29  C25 C  0 1 Y N N N N N 15.165 6.587  28.279 0.814   -5.135 1.174  C29  A1L8A 25 
A1L8A C30  C26 C  0 1 Y N N N N N 14.921 7.538  29.230 1.058   -6.385 0.635  C30  A1L8A 26 
A1L8A C31  C27 C  0 1 Y N N N N N 13.830 8.345  29.146 1.608   -6.498 -0.628 C31  A1L8A 27 
A1L8A C32  C28 C  0 1 Y N N N N N 12.963 8.191  28.111 1.914   -5.361 -1.353 C32  A1L8A 28 
A1L8A C33  C29 C  0 1 Y N N N N N 13.206 7.239  27.166 1.671   -4.111 -0.814 C33  A1L8A 29 
A1L8A C34  C30 C  0 1 N N N N N N 13.764 7.784  14.477 -9.213  3.538  0.345  C34  A1L8A 30 
A1L8A C35  C31 C  0 1 N N N N N N 14.185 8.347  15.831 -8.500  2.523  -0.511 C35  A1L8A 31 
A1L8A C36  C32 C  0 1 N N N N N N 13.611 7.544  16.972 -7.254  2.022  0.223  C36  A1L8A 32 
A1L8A O07  O1  O  0 1 N N N N N N 13.945 7.825  20.588 -4.489  -0.289 -0.831 O07  A1L8A 33 
A1L8A O17  O2  O  0 1 N N N N N N 10.743 0.679  27.096 5.135   1.469  -0.472 O17  A1L8A 34 
A1L8A O24  O3  O  0 1 N N N N N N 9.790  -1.422 28.567 7.862   2.355  -0.543 O24  A1L8A 35 
A1L8A O37  O4  O  0 1 N N N N N N 13.909 6.589  14.274 -8.770  3.831  1.430  O37  A1L8A 36 
A1L8A O38  O5  O  0 1 N N N N N N 13.302 8.498  13.575 -10.340 4.117  -0.099 O38  A1L8A 37 
A1L8A O39  O6  O  0 1 N N N N N N 15.496 7.541  18.420 -7.360  -0.160 -0.810 O39  A1L8A 38 
A1L8A SI08 SI1 SI 0 0 N N R N N N 14.597 5.121  25.939 0.785   -2.310 1.174  SI08 A1L8A 39 
A1L8A H101 H1  H  0 0 N N N N N N 16.479 3.975  27.043 -0.053  -3.118 3.332  H101 A1L8A 40 
A1L8A H103 H2  H  0 0 N N N N N N 16.462 3.653  25.276 1.697   -2.798 3.398  H103 A1L8A 41 
A1L8A H102 H3  H  0 0 N N N N N N 17.058 5.230  25.896 0.541   -1.445 3.456  H102 A1L8A 42 
A1L8A H151 H4  H  0 0 N N N N N N 10.576 3.118  28.081 4.197   1.206  1.960  H151 A1L8A 43 
A1L8A H202 H5  H  0 0 N N N N N N 9.337  -1.022 26.091 5.772   3.313  -1.942 H202 A1L8A 44 
A1L8A H201 H6  H  0 0 N N N N N N 7.979  -1.890 26.884 6.996   4.577  -1.674 H201 A1L8A 45 
A1L8A H213 H7  H  0 0 N N N N N N 7.178  -0.378 25.134 4.750   5.550  -1.475 H213 A1L8A 46 
A1L8A H211 H8  H  0 0 N N N N N N 6.606  0.141  26.755 4.305   4.333  -0.256 H211 A1L8A 47 
A1L8A H212 H9  H  0 0 N N N N N N 7.964  1.009  25.962 5.545   5.554  0.117  H212 A1L8A 48 
A1L8A H221 H10 H  0 0 N N N N N N 8.270  0.141  30.053 6.509   4.683  1.457  H221 A1L8A 49 
A1L8A H222 H11 H  0 0 N N N N N N 7.167  0.573  28.703 7.835   3.545  1.799  H222 A1L8A 50 
A1L8A H261 H12 H  0 0 N N N N N N 14.125 9.060  18.403 -6.314  1.426  -1.621 H261 A1L8A 51 
A1L8A H282 H13 H  0 0 N N N N N N 13.413 -0.481 26.114 4.794   -0.865 -2.642 H282 A1L8A 52 
A1L8A H281 H14 H  0 0 N N N N N N 11.810 -0.314 25.320 3.147   -0.398 -3.131 H281 A1L8A 53 
A1L8A H283 H15 H  0 0 N N N N N N 13.296 0.228  24.468 4.341   0.855  -2.715 H283 A1L8A 54 
A1L8A H011 H16 H  0 0 N N N N N N 13.337 5.203  21.095 -3.423  0.302  1.487  H011 A1L8A 55 
A1L8A H041 H17 H  0 0 N N N N N N 15.054 7.772  24.854 -0.722  -2.726 -1.311 H041 A1L8A 56 
A1L8A H061 H18 H  0 0 N N N N N N 13.601 4.151  23.288 -1.258  -0.534 2.309  H061 A1L8A 57 
A1L8A H121 H19 H  0 0 N N N N N N 14.383 2.307  25.143 2.074   -1.715 -1.394 H121 A1L8A 58 
A1L8A H161 H20 H  0 0 N N N N N N 12.172 4.913  27.617 2.405   -0.342 2.630  H161 A1L8A 59 
A1L8A H181 H21 H  0 0 N N N N N N 10.072 1.190  28.943 6.146   1.646  1.321  H181 A1L8A 60 
A1L8A H182 H22 H  0 0 N N N N N N 9.011  1.631  27.562 4.935   2.909  0.996  H182 A1L8A 61 
A1L8A H231 H23 H  0 0 N N N N N N 6.215  -1.184 30.115 9.160   4.533  -0.049 H231 A1L8A 62 
A1L8A H233 H24 H  0 0 N N N N N N 6.545  -1.788 28.456 7.835   5.671  -0.391 H233 A1L8A 63 
A1L8A H232 H25 H  0 0 N N N N N N 7.649  -2.220 29.806 8.717   5.770  1.151  H232 A1L8A 64 
A1L8A H251 H26 H  0 0 N N N N N N 13.615 6.219  19.407 -4.625  1.473  0.238  H251 A1L8A 65 
A1L8A H252 H27 H  0 0 N N N N N N 12.378 7.520  19.349 -5.440  0.069  0.968  H252 A1L8A 66 
A1L8A H271 H28 H  0 0 N N N N N N 13.984 9.860  22.797 -2.677  -1.308 -3.272 H271 A1L8A 67 
A1L8A H273 H29 H  0 0 N N N N N N 15.683 9.520  23.270 -2.649  -3.012 -2.759 H273 A1L8A 68 
A1L8A H272 H30 H  0 0 N N N N N N 15.184 9.380  21.550 -4.118  -2.035 -2.521 H272 A1L8A 69 
A1L8A H291 H31 H  0 0 N N N N N N 16.036 5.953  28.356 0.385   -5.047 2.161  H291 A1L8A 70 
A1L8A H301 H32 H  0 0 N N N N N N 15.604 7.650  30.059 0.819   -7.273 1.201  H301 A1L8A 71 
A1L8A H311 H33 H  0 0 N N N N N N 13.654 9.102  29.896 1.799   -7.474 -1.049 H311 A1L8A 72 
A1L8A H321 H34 H  0 0 N N N N N N 12.087 8.819  28.038 2.344   -5.449 -2.340 H321 A1L8A 73 
A1L8A H331 H35 H  0 0 N N N N N N 12.513 7.115  26.347 1.911   -3.223 -1.380 H331 A1L8A 74 
A1L8A H351 H36 H  0 0 N N N N N N 15.283 8.329  15.899 -9.166  1.683  -0.710 H351 A1L8A 75 
A1L8A H352 H37 H  0 0 N N N N N N 13.830 9.385  15.911 -8.205  2.985  -1.453 H352 A1L8A 76 
A1L8A H361 H38 H  0 0 N N N N N N 13.832 6.479  16.806 -7.549  1.560  1.166  H361 A1L8A 77 
A1L8A H362 H39 H  0 0 N N N N N N 12.521 7.692  17.000 -6.588  2.862  0.423  H362 A1L8A 78 
A1L8A H241 H40 H  0 0 N N N N N N 9.305  -2.235 28.652 8.284   1.810  0.135  H241 A1L8A 79 
A1L8A H1   H41 H  0 1 N N N N N N 13.119 7.965  12.810 -10.761 4.762  0.485  H1   A1L8A 80 
A1L8A H391 H42 H  0 0 N N N N N N 16.021 7.928  17.729 -7.593  -0.599 0.020  H391 A1L8A 81 
# 
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 
A1L8A C01  C02  DOUB Y N 1  
A1L8A C01  C06  SING Y N 2  
A1L8A C02  C03  SING Y N 3  
A1L8A C02  O07  SING N N 4  
A1L8A C03  C04  DOUB Y N 5  
A1L8A C03  C27  SING N N 6  
A1L8A C04  C05  SING Y N 7  
A1L8A C05  C06  DOUB Y N 8  
A1L8A C05  SI08 SING N N 9  
A1L8A O07  C25  SING N N 10 
A1L8A SI08 C09  SING N N 11 
A1L8A SI08 C10  SING N N 12 
A1L8A SI08 C11  SING N N 13 
A1L8A C09  C12  DOUB Y N 14 
A1L8A C09  C16  SING Y N 15 
A1L8A C11  C29  DOUB Y N 16 
A1L8A C11  C33  SING Y N 17 
A1L8A C12  C13  SING Y N 18 
A1L8A C13  C14  DOUB Y N 19 
A1L8A C13  C28  SING N N 20 
A1L8A C14  C15  SING Y N 21 
A1L8A C14  O17  SING N N 22 
A1L8A C15  C16  DOUB Y N 23 
A1L8A O17  C18  SING N N 24 
A1L8A C18  C19  SING N N 25 
A1L8A C19  C20  SING N N 26 
A1L8A C19  C22  SING N N 27 
A1L8A C19  O24  SING N N 28 
A1L8A C20  C21  SING N N 29 
A1L8A C22  C23  SING N N 30 
A1L8A C25  C26  SING N N 31 
A1L8A C36  C26  SING N N 32 
A1L8A C26  O39  SING N N 33 
A1L8A C29  C30  SING Y N 34 
A1L8A C30  C31  DOUB Y N 35 
A1L8A C31  C32  SING Y N 36 
A1L8A C32  C33  DOUB Y N 37 
A1L8A C34  C35  SING N N 38 
A1L8A C34  O37  DOUB N N 39 
A1L8A C34  O38  SING N N 40 
A1L8A C35  C36  SING N N 41 
A1L8A C10  H101 SING N N 42 
A1L8A C10  H103 SING N N 43 
A1L8A C10  H102 SING N N 44 
A1L8A C15  H151 SING N N 45 
A1L8A C20  H202 SING N N 46 
A1L8A C20  H201 SING N N 47 
A1L8A C21  H213 SING N N 48 
A1L8A C21  H211 SING N N 49 
A1L8A C21  H212 SING N N 50 
A1L8A C22  H221 SING N N 51 
A1L8A C22  H222 SING N N 52 
A1L8A C26  H261 SING N N 53 
A1L8A C28  H282 SING N N 54 
A1L8A C28  H281 SING N N 55 
A1L8A C28  H283 SING N N 56 
A1L8A C01  H011 SING N N 57 
A1L8A C04  H041 SING N N 58 
A1L8A C06  H061 SING N N 59 
A1L8A C12  H121 SING N N 60 
A1L8A C16  H161 SING N N 61 
A1L8A C18  H181 SING N N 62 
A1L8A C18  H182 SING N N 63 
A1L8A C23  H231 SING N N 64 
A1L8A C23  H233 SING N N 65 
A1L8A C23  H232 SING N N 66 
A1L8A C25  H251 SING N N 67 
A1L8A C25  H252 SING N N 68 
A1L8A C27  H271 SING N N 69 
A1L8A C27  H273 SING N N 70 
A1L8A C27  H272 SING N N 71 
A1L8A C29  H291 SING N N 72 
A1L8A C30  H301 SING N N 73 
A1L8A C31  H311 SING N N 74 
A1L8A C32  H321 SING N N 75 
A1L8A C33  H331 SING N N 76 
A1L8A C35  H351 SING N N 77 
A1L8A C35  H352 SING N N 78 
A1L8A C36  H361 SING N N 79 
A1L8A C36  H362 SING N N 80 
A1L8A O24  H241 SING N N 81 
A1L8A O38  H1   SING N N 82 
A1L8A O39  H391 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 
A1L8A InChI            InChI                1.06  "InChI=1S/C32H42O6Si/c1-6-32(36,7-2)22-38-30-17-15-28(20-24(30)4)39(5,26-11-9-8-10-12-26)27-14-16-29(23(3)19-27)37-21-25(33)13-18-31(34)35/h8-12,14-17,19-20,25,33,36H,6-7,13,18,21-22H2,1-5H3,(H,34,35)/t25?,39-/m1/s1" 
A1L8A InChIKey         InChI                1.06  OGWGETOGIMXEHG-DGXSBJFJSA-N                                                                                                                                                                                              
A1L8A SMILES_CANONICAL CACTVS               3.385 "CCC(O)(CC)COc1ccc(cc1C)[Si@](C)(c2ccccc2)c3ccc(OC[C@@H](O)CCC(O)=O)c(C)c3"                                                                                                                                              
A1L8A SMILES           CACTVS               3.385 "CCC(O)(CC)COc1ccc(cc1C)[Si](C)(c2ccccc2)c3ccc(OC[CH](O)CCC(O)=O)c(C)c3"                                                                                                                                                 
A1L8A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(cc1C)[Si@](C)(c2ccccc2)c3ccc(c(c3)C)OC[C@H](CCC(=O)O)O)O"                                                                                                                                               
A1L8A SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(cc1C)[Si](C)(c2ccccc2)c3ccc(c(c3)C)OCC(CCC(=O)O)O)O"                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1L8A 
_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]-methyl-phenyl-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 
A1L8A "Create component" 2025-02-27 PDBJ 
A1L8A "Initial release"  2025-06-11 RCSB 
# 
