data_A1L8B
# 
_chem_comp.id                                    A1L8B 
_chem_comp.name                                  "(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-methyl-propyl-silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 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                        516.742 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L8B 
_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        9M1D 
_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 
A1L8B C10  C1  C  0 1 N N N N N N 16.142 4.504  25.736 1.084   4.351  -0.930 C10  A1L8B 1  
A1L8B C13  C2  C  0 1 Y N N N N N 12.412 1.832  26.135 3.800   0.581  -1.452 C13  A1L8B 2  
A1L8B C15  C3  C  0 1 Y N N N N N 11.185 3.297  27.466 3.680   0.018  0.879  C15  A1L8B 3  
A1L8B C20  C4  C  0 1 N N N N N N 7.583  -0.108 29.061 7.954   -1.944 -0.400 C20  A1L8B 4  
A1L8B C21  C5  C  0 1 N N N N N N 6.834  -1.394 29.297 8.534   -0.963 0.621  C21  A1L8B 5  
A1L8B C22  C6  C  0 1 N N N N N N 8.249  -0.764 26.714 7.330   -3.441 1.500  C22  A1L8B 6  
A1L8B C26  C7  C  0 1 N N S N N N 15.024 8.158  18.399 -6.373  -1.039 -0.701 C26  A1L8B 7  
A1L8B C28  C8  C  0 1 N N N N N N 12.600 0.474  25.549 4.423   0.391  -2.811 C28  A1L8B 8  
A1L8B C01  C9  C  0 1 Y N N N N N 14.611 7.823  22.566 -2.713  0.756  0.397  C01  A1L8B 9  
A1L8B C02  C10 C  0 1 Y N N N N N 14.018 7.044  21.633 -3.225  0.867  -0.887 C02  A1L8B 10 
A1L8B C03  C11 C  0 1 Y N N N N N 13.573 5.825  21.971 -2.529  1.584  -1.849 C03  A1L8B 11 
A1L8B C04  C12 C  0 1 Y N N N N N 13.673 5.326  23.207 -1.328  2.185  -1.527 C04  A1L8B 12 
A1L8B C05  C13 C  0 1 Y N N N N N 14.237 6.104  24.141 -0.819  2.072  -0.246 C05  A1L8B 13 
A1L8B C06  C14 C  0 1 Y N N N N N 14.707 7.338  23.827 -1.511  1.358  0.715  C06  A1L8B 14 
A1L8B C09  C15 C  0 1 Y N N N N N 13.150 4.077  26.338 2.196   1.658  -0.038 C09  A1L8B 15 
A1L8B C11  C16 C  0 1 N N N N N N 14.476 6.751  27.107 0.762   3.456  1.960  C11  A1L8B 16 
A1L8B C12  C17 C  0 1 Y N N N N N 13.303 2.829  25.842 2.771   1.488  -1.283 C12  A1L8B 17 
A1L8B C14  C18 C  0 1 Y N N N N N 11.350 2.038  26.964 4.255   -0.159 -0.371 C14  A1L8B 18 
A1L8B C16  C19 C  0 1 Y N N N N N 12.089 4.310  27.167 2.656   0.930  1.044  C16  A1L8B 19 
A1L8B C18  C20 C  0 1 N N N N N N 9.387  1.088  27.964 5.680   -1.782 0.622  C18  A1L8B 20 
A1L8B C19  C21 C  0 1 N N N N N N 8.735  -0.272 28.072 6.815   -2.737 0.243  C19  A1L8B 21 
A1L8B C23  C22 C  0 1 N N N N N N 7.330  0.221  26.037 8.544   -4.300 1.142  C23  A1L8B 22 
A1L8B C25  C23 C  0 1 N N N N N N 14.918 8.221  19.913 -5.069  -0.447 -0.161 C25  A1L8B 23 
A1L8B C27  C24 C  0 1 N N N N N N 12.952 4.985  20.914 -3.082  1.707  -3.246 C27  A1L8B 24 
A1L8B C29  C25 C  0 1 N N N N N N 14.144 6.576  15.597 -9.257  -2.843 1.056  C29  A1L8B 25 
A1L8B C30  C26 C  0 1 N N N N N N 13.833 7.920  16.239 -8.500  -2.187 -0.070 C30  A1L8B 26 
A1L8B C31  C27 C  0 1 N N N N N N 13.695 7.850  17.747 -7.141  -1.705 0.442  C31  A1L8B 27 
A1L8B C35  C28 C  0 1 N N N N N N 13.269 7.571  26.804 -0.289  4.557  2.115  C35  A1L8B 28 
A1L8B C36  C29 C  0 1 N N N N N N 12.699 7.864  28.152 -0.251  5.100  3.546  C36  A1L8B 29 
A1L8B O07  O1  O  0 1 N N N N N N 13.878 7.453  20.344 -4.407  0.275  -1.202 O07  A1L8B 30 
A1L8B O17  O2  O  0 1 N N N N N N 10.521 0.973  27.194 5.263   -1.056 -0.536 O17  A1L8B 31 
A1L8B O24  O3  O  0 1 N N N N N N 9.615  -1.227 28.485 6.329   -3.710 -0.683 O24  A1L8B 32 
A1L8B O32  O4  O  0 1 N N N N N N 13.959 6.495  14.382 -8.761  -2.918 2.155  O32  A1L8B 33 
A1L8B O33  O5  O  0 1 N N N N N N 14.566 5.622  16.283 -10.483 -3.345 0.837  O33  A1L8B 34 
A1L8B O34  O6  O  0 1 N N N N N N 15.880 7.152  18.136 -6.075  -2.011 -1.705 O34  A1L8B 35 
A1L8B SI08 SI1 SI 0 0 N N R N N N 14.463 5.386  25.868 0.806   2.886  0.187  SI08 A1L8B 36 
A1L8B H101 H1  H  0 0 N N N N N N 16.388 4.037  26.701 0.273   5.067  -0.799 H101 A1L8B 37 
A1L8B H103 H2  H  0 0 N N N N N N 16.089 3.730  24.957 2.032   4.825  -0.677 H103 A1L8B 38 
A1L8B H102 H3  H  0 0 N N N N N N 16.921 5.235  25.474 1.110   4.017  -1.967 H102 A1L8B 39 
A1L8B H151 H4  H  0 0 N N N N N N 10.340 3.509  28.104 4.038   -0.550 1.725  H151 A1L8B 40 
A1L8B H201 H5  H  0 0 N N N N N N 7.990  0.244  30.021 7.573   -1.391 -1.259 H201 A1L8B 41 
A1L8B H202 H6  H  0 0 N N N N N N 6.882  0.640  28.664 8.735   -2.631 -0.728 H202 A1L8B 42 
A1L8B H211 H7  H  0 0 N N N N N N 6.019  -1.218 30.014 8.931   -1.517 1.472  H211 A1L8B 43 
A1L8B H213 H8  H  0 0 N N N N N N 6.414  -1.753 28.346 9.334   -0.387 0.157  H213 A1L8B 44 
A1L8B H212 H9  H  0 0 N N N N N N 7.522  -2.150 29.703 7.750   -0.288 0.962  H212 A1L8B 45 
A1L8B H222 H10 H  0 0 N N N N N N 9.122  -0.933 26.067 7.618   -2.695 2.242  H222 A1L8B 46 
A1L8B H221 H11 H  0 0 N N N N N N 7.708  -1.711 26.855 6.544   -4.075 1.909  H221 A1L8B 47 
A1L8B H261 H12 H  0 0 N N N N N N 15.399 9.121  18.022 -6.981  -0.244 -1.133 H261 A1L8B 48 
A1L8B H282 H13 H  0 0 N N N N N N 13.225 -0.132 26.221 3.885   -0.388 -3.352 H282 A1L8B 49 
A1L8B H281 H14 H  0 0 N N N N N N 11.620 -0.010 25.424 4.366   1.326  -3.370 H281 A1L8B 50 
A1L8B H283 H15 H  0 0 N N N N N N 13.093 0.562  24.570 5.466   0.100  -2.695 H283 A1L8B 51 
A1L8B H011 H16 H  0 0 N N N N N N 14.996 8.800  22.314 -3.255  0.202  1.149  H011 A1L8B 52 
A1L8B H041 H17 H  0 0 N N N N N N 13.314 4.335  23.443 -0.785  2.743  -2.276 H041 A1L8B 53 
A1L8B H061 H18 H  0 0 N N N N N N 15.165 7.943  24.595 -1.111  1.271  1.714  H061 A1L8B 54 
A1L8B H111 H19 H  0 0 N N N N N N 14.419 6.345  28.128 1.741   3.845  2.241  H111 A1L8B 55 
A1L8B H112 H20 H  0 0 N N N N N N 15.389 7.356  27.003 0.506   2.616  2.606  H112 A1L8B 56 
A1L8B H121 H21 H  0 0 N N N N N N 14.145 2.614  25.201 2.416   2.064  -2.125 H121 A1L8B 57 
A1L8B H161 H22 H  0 0 N N N N N N 11.951 5.292  27.595 2.214   1.075  2.019  H161 A1L8B 58 
A1L8B H181 H23 H  0 0 N N N N N N 9.656  1.450  28.967 4.840   -2.355 1.014  H181 A1L8B 59 
A1L8B H182 H24 H  0 0 N N N N N N 8.690  1.796  27.493 6.031   -1.084 1.382  H182 A1L8B 60 
A1L8B H233 H25 H  0 0 N N N N N N 7.011  -0.183 25.065 8.911   -4.801 2.038  H233 A1L8B 61 
A1L8B H231 H26 H  0 0 N N N N N N 6.447  0.394  26.670 8.256   -5.045 0.401  H231 A1L8B 62 
A1L8B H232 H27 H  0 0 N N N N N N 7.862  1.172  25.882 9.330   -3.665 0.733  H232 A1L8B 63 
A1L8B H252 H28 H  0 0 N N N N N N 14.753 9.263  20.223 -5.291  0.228  0.665  H252 A1L8B 64 
A1L8B H251 H29 H  0 0 N N N N N N 15.853 7.850  20.359 -4.423  -1.252 0.190  H251 A1L8B 65 
A1L8B H271 H30 H  0 0 N N N N N N 13.728 4.380  20.423 -3.717  2.591  -3.309 H271 A1L8B 66 
A1L8B H272 H31 H  0 0 N N N N N N 12.202 4.321  21.367 -2.260  1.798  -3.956 H272 A1L8B 67 
A1L8B H273 H32 H  0 0 N N N N N N 12.466 5.633  20.169 -3.670  0.820  -3.483 H273 A1L8B 68 
A1L8B H301 H33 H  0 0 N N N N N N 14.647 8.619  15.996 -8.351  -2.906 -0.875 H301 A1L8B 69 
A1L8B H302 H34 H  0 0 N N N N N N 12.888 8.296  15.820 -9.070  -1.336 -0.444 H302 A1L8B 70 
A1L8B H312 H35 H  0 0 N N N N N N 13.372 6.840  18.037 -6.571  -2.556 0.816  H312 A1L8B 71 
A1L8B H311 H36 H  0 0 N N N N N N 12.946 8.584  18.079 -7.291  -0.986 1.248  H311 A1L8B 72 
A1L8B H351 H37 H  0 0 N N N N N N 13.545 8.500  26.284 -0.075  5.365  1.415  H351 A1L8B 73 
A1L8B H352 H38 H  0 0 N N N N N N 12.554 7.005  26.189 -1.277  4.148  1.908  H352 A1L8B 74 
A1L8B H362 H39 H  0 0 N N N N N N 11.790 8.474  28.042 -0.465  4.292  4.246  H362 A1L8B 75 
A1L8B H361 H40 H  0 0 N N N N N N 12.448 6.920  28.657 0.737   5.509  3.754  H361 A1L8B 76 
A1L8B H363 H41 H  0 0 N N N N N N 13.439 8.414  28.751 -1.000  5.884  3.657  H363 A1L8B 77 
A1L8B H241 H42 H  0 0 N N N N N N 9.171  -2.065 28.541 5.604   -4.251 -0.341 H241 A1L8B 78 
A1L8B H1   H43 H  0 1 N N N N N N 14.709 4.868  15.723 -10.929 -3.757 1.590  H1   A1L8B 79 
A1L8B H341 H44 H  0 0 N N N N N N 15.987 7.064  17.196 -5.535  -2.749 -1.390 H341 A1L8B 80 
# 
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 
A1L8B C01  C02  DOUB Y N 1  
A1L8B C01  C06  SING Y N 2  
A1L8B C02  C03  SING Y N 3  
A1L8B C02  O07  SING N N 4  
A1L8B C03  C04  DOUB Y N 5  
A1L8B C03  C27  SING N N 6  
A1L8B C04  C05  SING Y N 7  
A1L8B C05  C06  DOUB Y N 8  
A1L8B C05  SI08 SING N N 9  
A1L8B O07  C25  SING N N 10 
A1L8B SI08 C09  SING N N 11 
A1L8B SI08 C10  SING N N 12 
A1L8B SI08 C11  SING N N 13 
A1L8B C09  C12  DOUB Y N 14 
A1L8B C09  C16  SING Y N 15 
A1L8B C11  C35  SING N N 16 
A1L8B C12  C13  SING Y N 17 
A1L8B C13  C14  DOUB Y N 18 
A1L8B C13  C28  SING N N 19 
A1L8B C14  C15  SING Y N 20 
A1L8B C14  O17  SING N N 21 
A1L8B C15  C16  DOUB Y N 22 
A1L8B O17  C18  SING N N 23 
A1L8B C18  C19  SING N N 24 
A1L8B C19  C20  SING N N 25 
A1L8B C19  C22  SING N N 26 
A1L8B C19  O24  SING N N 27 
A1L8B C20  C21  SING N N 28 
A1L8B C22  C23  SING N N 29 
A1L8B C25  C26  SING N N 30 
A1L8B C31  C26  SING N N 31 
A1L8B C26  O34  SING N N 32 
A1L8B C29  C30  SING N N 33 
A1L8B C29  O32  DOUB N N 34 
A1L8B C29  O33  SING N N 35 
A1L8B C30  C31  SING N N 36 
A1L8B C35  C36  SING N N 37 
A1L8B C10  H101 SING N N 38 
A1L8B C10  H103 SING N N 39 
A1L8B C10  H102 SING N N 40 
A1L8B C15  H151 SING N N 41 
A1L8B C20  H201 SING N N 42 
A1L8B C20  H202 SING N N 43 
A1L8B C21  H211 SING N N 44 
A1L8B C21  H213 SING N N 45 
A1L8B C21  H212 SING N N 46 
A1L8B C22  H222 SING N N 47 
A1L8B C22  H221 SING N N 48 
A1L8B C26  H261 SING N N 49 
A1L8B C28  H282 SING N N 50 
A1L8B C28  H281 SING N N 51 
A1L8B C28  H283 SING N N 52 
A1L8B C01  H011 SING N N 53 
A1L8B C04  H041 SING N N 54 
A1L8B C06  H061 SING N N 55 
A1L8B C11  H111 SING N N 56 
A1L8B C11  H112 SING N N 57 
A1L8B C12  H121 SING N N 58 
A1L8B C16  H161 SING N N 59 
A1L8B C18  H181 SING N N 60 
A1L8B C18  H182 SING N N 61 
A1L8B C23  H233 SING N N 62 
A1L8B C23  H231 SING N N 63 
A1L8B C23  H232 SING N N 64 
A1L8B C25  H252 SING N N 65 
A1L8B C25  H251 SING N N 66 
A1L8B C27  H271 SING N N 67 
A1L8B C27  H272 SING N N 68 
A1L8B C27  H273 SING N N 69 
A1L8B C30  H301 SING N N 70 
A1L8B C30  H302 SING N N 71 
A1L8B C31  H312 SING N N 72 
A1L8B C31  H311 SING N N 73 
A1L8B C35  H351 SING N N 74 
A1L8B C35  H352 SING N N 75 
A1L8B C36  H362 SING N N 76 
A1L8B C36  H361 SING N N 77 
A1L8B C36  H363 SING N N 78 
A1L8B O24  H241 SING N N 79 
A1L8B O33  H1   SING N N 80 
A1L8B O34  H341 SING N N 81 
# 
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 
A1L8B InChI            InChI                1.06  "InChI=1S/C29H44O6Si/c1-7-16-36(6,25-12-14-27(22(5)18-25)35-20-29(33,8-2)9-3)24-11-13-26(21(4)17-24)34-19-23(30)10-15-28(31)32/h11-14,17-18,23,30,33H,7-10,15-16,19-20H2,1-6H3,(H,31,32)/t23-,36+/m0/s1" 
A1L8B InChIKey         InChI                1.06  QIPUEXXIUNZLGD-RJVOLCHMSA-N                                                                                                                                                                              
A1L8B SMILES_CANONICAL CACTVS               3.385 "CCC[Si@](C)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1)c2ccc(OCC(O)(CC)CC)c(C)c2"                                                                                                                                 
A1L8B SMILES           CACTVS               3.385 "CCC[Si](C)(c1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2ccc(OCC(O)(CC)CC)c(C)c2"                                                                                                                                    
A1L8B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[Si@](C)(c1ccc(c(c1)C)OC[C@H](CCC(=O)O)O)c2ccc(c(c2)C)OCC(CC)(CC)O"                                                                                                                                  
A1L8B SMILES           "OpenEye OEToolkits" 2.0.7 "CCC[Si](C)(c1ccc(c(c1)C)OCC(CCC(=O)O)O)c2ccc(c(c2)C)OCC(CC)(CC)O"                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1L8B 
_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-propyl-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 
A1L8B "Create component" 2025-02-27 PDBJ 
A1L8B "Initial release"  2025-06-11 RCSB 
# 
