data_A1L7Z
# 
_chem_comp.id                                    A1L7Z 
_chem_comp.name                                  "(4~{S})-5-[2-ethyl-4-[[3-ethyl-4-(2-ethyl-2-oxidanyl-butoxy)phenyl]-dimethyl-silyl]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                     2025-02-26 
_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                     A1L7Z 
_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        9M12 
_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 
A1L7Z C10  C1  C  0 1 Y N N N N N 7.131  -2.032  22.107 -3.520 -0.039 1.701  C10  A1L7Z 1  
A1L7Z C13  C2  C  0 1 Y N N N N N 7.561  -4.574  23.155 -2.934 1.805  -0.278 C13  A1L7Z 2  
A1L7Z C15  C3  C  0 1 N N N N N N 6.185  -7.393  21.629 -0.589 3.361  2.937  C15  A1L7Z 3  
A1L7Z C20  C4  C  0 1 N N N N N N 14.649 -8.403  16.848 7.109  -1.616 0.188  C20  A1L7Z 4  
A1L7Z C21  C5  C  0 1 N N N N N N 15.503 -8.976  15.695 8.288  -2.241 -0.560 C21  A1L7Z 5  
A1L7Z C22  C6  C  0 1 N N N N N N 16.818 -8.200  15.479 9.054  -3.142 0.374  C22  A1L7Z 6  
A1L7Z C24  C7  C  0 1 N N N N N N 8.138  0.363   26.095 -7.105 -1.884 -0.889 C24  A1L7Z 7  
A1L7Z C26  C8  C  0 1 N N N N N N 9.510  0.856   25.640 -6.485 -3.260 -0.635 C26  A1L7Z 8  
A1L7Z C28  C9  C  0 1 N N N N N N 10.615 -0.080  26.133 -7.585 -4.323 -0.638 C28  A1L7Z 9  
A1L7Z C01  C10 C  0 1 Y N N N N N 10.647 -5.891  18.893 2.779  0.936  0.828  C01  A1L7Z 10 
A1L7Z C02  C11 C  0 1 Y N N N N N 10.681 -7.144  18.302 3.145  1.130  -0.496 C02  A1L7Z 11 
A1L7Z C03  C12 C  0 1 Y N N N N N 9.572  -7.968  18.411 2.333  1.879  -1.335 C03  A1L7Z 12 
A1L7Z C04  C13 C  0 1 Y N N N N N 8.444  -7.601  19.124 1.163  2.431  -0.850 C04  A1L7Z 13 
A1L7Z C05  C14 C  0 1 Y N N N N N 8.405  -6.356  19.713 0.801  2.236  0.470  C05  A1L7Z 14 
A1L7Z C06  C15 C  0 1 Y N N N N N 9.498  -5.493  19.603 1.608  1.489  1.308  C06  A1L7Z 15 
A1L7Z C08  C16 C  0 1 Y N N N N N 7.132  -4.418  21.838 -2.186 1.774  0.884  C08  A1L7Z 16 
A1L7Z C09  C17 C  0 1 Y N N N N N 6.917  -3.148  21.311 -2.482 0.857  1.875  C09  A1L7Z 17 
A1L7Z C11  C18 C  0 1 Y N N N N N 7.558  -2.165  23.424 -4.265 -0.017 0.531  C11  A1L7Z 18 
A1L7Z C12  C19 C  0 1 Y N N N N N 7.779  -3.434  23.961 -3.969 0.909  -0.459 C12  A1L7Z 19 
A1L7Z C14  C20 C  0 1 N N N N N N 5.510  -5.371  19.384 -1.154 4.556  0.197  C14  A1L7Z 20 
A1L7Z C18  C21 C  0 1 N N N N N N 12.833 -6.676  17.375 5.083  -0.173 -0.050 C18  A1L7Z 21 
A1L7Z C19  C22 C  0 1 N N S N N N 13.904 -7.159  16.374 6.332  -0.701 -0.760 C19  A1L7Z 22 
A1L7Z C23  C23 C  0 1 N N N N N N 7.866  -1.060  25.551 -6.007 -0.819 -0.873 C23  A1L7Z 23 
A1L7Z C25  C24 C  0 1 N N N N N N 8.066  0.314   27.629 -7.799 -1.881 -2.253 C25  A1L7Z 24 
A1L7Z C27  C25 C  0 1 N N N N N N 8.225  1.717   28.220 -8.406 -0.501 -2.513 C27  A1L7Z 25 
A1L7Z C31  C26 C  0 1 N N N N N N 9.623  -9.332  17.808 2.728  2.092  -2.773 C31  A1L7Z 26 
A1L7Z C32  C27 C  0 1 N N N N N N 6.887  -0.652  21.529 -3.839 -1.043 2.779  C32  A1L7Z 27 
A1L7Z C35  C28 C  0 1 N N N N N N 5.387  -0.365  21.572 -3.126 -2.362 2.474  C35  A1L7Z 28 
A1L7Z C36  C29 C  0 1 N N N N N N 10.189 -10.032 19.015 3.775  3.205  -2.856 C36  A1L7Z 29 
A1L7Z O16  O1  O  0 1 N N N N N N 7.760  -0.962  24.159 -5.283 -0.900 0.356  O16  A1L7Z 30 
A1L7Z O17  O2  O  0 1 N N N N N N 11.805 -7.622  17.568 4.297  0.586  -0.970 O17  A1L7Z 31 
A1L7Z O29  O3  O  0 1 N N N N N N 7.171  1.242   25.592 -8.062 -1.597 0.133  O29  A1L7Z 32 
A1L7Z O30  O4  O  0 1 N N N N N N 17.915 -8.821  15.392 8.694  -3.271 1.520  O30  A1L7Z 33 
A1L7Z O33  O5  O  0 1 N N N N N N 16.807 -6.943  15.375 10.137 -3.802 -0.067 O33  A1L7Z 34 
A1L7Z O34  O6  O  0 1 N N N N N N 14.839 -6.135  16.254 7.159  0.398  -1.148 O34  A1L7Z 35 
A1L7Z SI07 SI1 SI 0 0 N N N N N N 6.804  -5.895  20.659 -0.782 2.983  1.122  SI07 A1L7Z 36 
A1L7Z H131 H1  H  0 0 N N N N N N 7.726  -5.562  23.558 -2.701 2.523  -1.051 H131 A1L7Z 37 
A1L7Z H153 H2  H  0 0 N N N N N N 5.266  -7.125  22.171 0.230  4.067  3.076  H153 A1L7Z 38 
A1L7Z H151 H3  H  0 0 N N N N N N 5.973  -8.218  20.933 -1.513 3.797  3.317  H151 A1L7Z 39 
A1L7Z H152 H4  H  0 0 N N N N N N 6.956  -7.708  22.348 -0.372 2.440  3.478  H152 A1L7Z 40 
A1L7Z H201 H5  H  0 0 N N N N N N 15.305 -8.137  17.690 6.451  -2.404 0.554  H201 A1L7Z 41 
A1L7Z H202 H6  H  0 0 N N N N N N 13.922 -9.161  17.175 7.481  -1.033 1.031  H202 A1L7Z 42 
A1L7Z H211 H7  H  0 0 N N N N N N 15.747 -10.023 15.926 7.916  -2.824 -1.403 H211 A1L7Z 43 
A1L7Z H212 H8  H  0 0 N N N N N N 14.914 -8.933  14.767 8.946  -1.453 -0.925 H212 A1L7Z 44 
A1L7Z H262 H9  H  0 0 N N N N N N 9.533  0.894   24.541 -5.762 -3.483 -1.420 H262 A1L7Z 45 
A1L7Z H261 H10 H  0 0 N N N N N N 9.684  1.864   26.045 -5.983 -3.259 0.332  H261 A1L7Z 46 
A1L7Z H283 H11 H  0 0 N N N N N N 11.592 0.295   25.794 -8.366 -4.041 0.068  H283 A1L7Z 47 
A1L7Z H282 H12 H  0 0 N N N N N N 10.599 -0.119  27.232 -8.012 -4.402 -1.638 H282 A1L7Z 48 
A1L7Z H281 H13 H  0 0 N N N N N N 10.449 -1.089  25.728 -7.162 -5.285 -0.347 H281 A1L7Z 49 
A1L7Z H011 H14 H  0 0 N N N N N N 11.494 -5.226  18.810 3.407  0.349  1.482  H011 A1L7Z 50 
A1L7Z H041 H15 H  0 0 N N N N N N 7.609  -8.279  19.217 0.531  3.014  -1.503 H041 A1L7Z 51 
A1L7Z H061 H16 H  0 0 N N N N N N 9.462  -4.517  20.064 1.323  1.339  2.339  H061 A1L7Z 52 
A1L7Z H091 H17 H  0 0 N N N N N N 6.586  -3.032  20.290 -1.902 0.840  2.786  H091 A1L7Z 53 
A1L7Z H121 H18 H  0 0 N N N N N N 8.113  -3.544  24.982 -4.548 0.928  -1.371 H121 A1L7Z 54 
A1L7Z H141 H19 H  0 0 N N N N N N 4.576  -5.099  19.899 -1.267 4.335  -0.865 H141 A1L7Z 55 
A1L7Z H143 H20 H  0 0 N N N N N N 5.883  -4.504  18.819 -2.078 4.992  0.577  H143 A1L7Z 56 
A1L7Z H142 H21 H  0 0 N N N N N N 5.318  -6.205  18.692 -0.335 5.262  0.336  H142 A1L7Z 57 
A1L7Z H182 H22 H  0 0 N N N N N N 12.388 -5.745  16.993 4.496  -1.012 0.324  H182 A1L7Z 58 
A1L7Z H181 H23 H  0 0 N N N N N N 13.318 -6.480  18.343 5.381  0.462  0.784  H181 A1L7Z 59 
A1L7Z H191 H24 H  0 0 N N N N N N 13.422 -7.371  15.408 6.035  -1.263 -1.646 H191 A1L7Z 60 
A1L7Z H232 H25 H  0 0 N N N N N N 6.928  -1.451  25.973 -5.326 -0.987 -1.708 H232 A1L7Z 61 
A1L7Z H231 H26 H  0 0 N N N N N N 8.696  -1.730  25.819 -6.458 0.169  -0.965 H231 A1L7Z 62 
A1L7Z H252 H27 H  0 0 N N N N N N 7.092  -0.098  27.932 -7.071 -2.111 -3.031 H252 A1L7Z 63 
A1L7Z H251 H28 H  0 0 N N N N N N 8.872  -0.332  28.008 -8.588 -2.633 -2.260 H251 A1L7Z 64 
A1L7Z H272 H29 H  0 0 N N N N N N 8.171  1.662   29.317 -9.180 -0.299 -1.772 H272 A1L7Z 65 
A1L7Z H273 H30 H  0 0 N N N N N N 9.199  2.132   27.922 -7.628 0.258  -2.441 H273 A1L7Z 66 
A1L7Z H271 H31 H  0 0 N N N N N N 7.420  2.366   27.846 -8.845 -0.479 -3.511 H271 A1L7Z 67 
A1L7Z H312 H32 H  0 0 N N N N N N 8.628  -9.708  17.529 3.146  1.170  -3.176 H312 A1L7Z 68 
A1L7Z H311 H33 H  0 0 N N N N N N 10.292 -9.384  16.937 1.849  2.377  -3.353 H311 A1L7Z 69 
A1L7Z H321 H34 H  0 0 N N N N N N 7.426  0.100   22.124 -3.500 -0.661 3.743  H321 A1L7Z 70 
A1L7Z H322 H35 H  0 0 N N N N N N 7.241  -0.618  20.488 -4.915 -1.211 2.813  H322 A1L7Z 71 
A1L7Z H351 H36 H  0 0 N N N N N N 5.192  0.634   21.155 -3.356 -3.088 3.254  H351 A1L7Z 72 
A1L7Z H352 H37 H  0 0 N N N N N N 4.852  -1.120  20.978 -3.465 -2.743 1.511  H352 A1L7Z 73 
A1L7Z H353 H38 H  0 0 N N N N N N 5.036  -0.403  22.614 -2.049 -2.194 2.441  H353 A1L7Z 74 
A1L7Z H363 H39 H  0 0 N N N N N N 10.318 -11.101 18.792 4.061  3.359  -3.896 H363 A1L7Z 75 
A1L7Z H362 H40 H  0 0 N N N N N N 11.164 -9.591  19.271 3.357  4.128  -2.453 H362 A1L7Z 76 
A1L7Z H361 H41 H  0 0 N N N N N N 9.499  -9.915  19.864 4.653  2.921  -2.276 H361 A1L7Z 77 
A1L7Z H291 H42 H  0 0 N N N N N N 7.335  2.117   25.924 -8.496 -0.738 0.035  H291 A1L7Z 78 
A1L7Z H1   H43 H  0 1 N N N N N N 17.693 -6.629  15.236 10.595 -4.368 0.569  H1   A1L7Z 79 
A1L7Z H341 H44 H  0 0 N N N N N N 15.518 -6.396  15.643 7.461  0.943  -0.408 H341 A1L7Z 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 
A1L7Z C01  C02  DOUB Y N 1  
A1L7Z C01  C06  SING Y N 2  
A1L7Z C02  C03  SING Y N 3  
A1L7Z C02  O17  SING N N 4  
A1L7Z C03  C04  DOUB Y N 5  
A1L7Z C03  C31  SING N N 6  
A1L7Z C04  C05  SING Y N 7  
A1L7Z C05  C06  DOUB Y N 8  
A1L7Z C05  SI07 SING N N 9  
A1L7Z SI07 C08  SING N N 10 
A1L7Z SI07 C14  SING N N 11 
A1L7Z SI07 C15  SING N N 12 
A1L7Z C08  C09  DOUB Y N 13 
A1L7Z C08  C13  SING Y N 14 
A1L7Z C09  C10  SING Y N 15 
A1L7Z C10  C11  DOUB Y N 16 
A1L7Z C10  C32  SING N N 17 
A1L7Z C11  C12  SING Y N 18 
A1L7Z C11  O16  SING N N 19 
A1L7Z C12  C13  DOUB Y N 20 
A1L7Z O16  C23  SING N N 21 
A1L7Z O17  C18  SING N N 22 
A1L7Z C18  C19  SING N N 23 
A1L7Z C19  C20  SING N N 24 
A1L7Z C19  O34  SING N N 25 
A1L7Z C20  C21  SING N N 26 
A1L7Z C21  C22  SING N N 27 
A1L7Z C22  O30  DOUB N N 28 
A1L7Z C22  O33  SING N N 29 
A1L7Z C23  C24  SING N N 30 
A1L7Z C24  C25  SING N N 31 
A1L7Z C24  C26  SING N N 32 
A1L7Z C24  O29  SING N N 33 
A1L7Z C25  C27  SING N N 34 
A1L7Z C26  C28  SING N N 35 
A1L7Z C31  C36  SING N N 36 
A1L7Z C32  C35  SING N N 37 
A1L7Z C13  H131 SING N N 38 
A1L7Z C15  H153 SING N N 39 
A1L7Z C15  H151 SING N N 40 
A1L7Z C15  H152 SING N N 41 
A1L7Z C20  H201 SING N N 42 
A1L7Z C20  H202 SING N N 43 
A1L7Z C21  H211 SING N N 44 
A1L7Z C21  H212 SING N N 45 
A1L7Z C26  H262 SING N N 46 
A1L7Z C26  H261 SING N N 47 
A1L7Z C28  H283 SING N N 48 
A1L7Z C28  H282 SING N N 49 
A1L7Z C28  H281 SING N N 50 
A1L7Z C01  H011 SING N N 51 
A1L7Z C04  H041 SING N N 52 
A1L7Z C06  H061 SING N N 53 
A1L7Z C09  H091 SING N N 54 
A1L7Z C12  H121 SING N N 55 
A1L7Z C14  H141 SING N N 56 
A1L7Z C14  H143 SING N N 57 
A1L7Z C14  H142 SING N N 58 
A1L7Z C18  H182 SING N N 59 
A1L7Z C18  H181 SING N N 60 
A1L7Z C19  H191 SING N N 61 
A1L7Z C23  H232 SING N N 62 
A1L7Z C23  H231 SING N N 63 
A1L7Z C25  H252 SING N N 64 
A1L7Z C25  H251 SING N N 65 
A1L7Z C27  H272 SING N N 66 
A1L7Z C27  H273 SING N N 67 
A1L7Z C27  H271 SING N N 68 
A1L7Z C31  H312 SING N N 69 
A1L7Z C31  H311 SING N N 70 
A1L7Z C32  H321 SING N N 71 
A1L7Z C32  H322 SING N N 72 
A1L7Z C35  H351 SING N N 73 
A1L7Z C35  H352 SING N N 74 
A1L7Z C35  H353 SING N N 75 
A1L7Z C36  H363 SING N N 76 
A1L7Z C36  H362 SING N N 77 
A1L7Z C36  H361 SING N N 78 
A1L7Z O29  H291 SING N N 79 
A1L7Z O33  H1   SING N N 80 
A1L7Z 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 
A1L7Z InChI            InChI                1.06  "InChI=1S/C29H44O6Si/c1-7-21-17-24(12-14-26(21)34-19-23(30)11-16-28(31)32)36(5,6)25-13-15-27(22(8-2)18-25)35-20-29(33,9-3)10-4/h12-15,17-18,23,30,33H,7-11,16,19-20H2,1-6H3,(H,31,32)/t23-/m0/s1" 
A1L7Z InChIKey         InChI                1.06  GKOWYUYIKZRUDT-QHCPKHFHSA-N                                                                                                                                                                       
A1L7Z SMILES_CANONICAL CACTVS               3.385 "CCc1cc(ccc1OC[C@@H](O)CCC(O)=O)[Si](C)(C)c2ccc(OCC(O)(CC)CC)c(CC)c2"                                                                                                                             
A1L7Z SMILES           CACTVS               3.385 "CCc1cc(ccc1OC[CH](O)CCC(O)=O)[Si](C)(C)c2ccc(OCC(O)(CC)CC)c(CC)c2"                                                                                                                               
A1L7Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1cc(ccc1OC[C@H](CCC(=O)O)O)[Si](C)(C)c2ccc(c(c2)CC)OCC(CC)(CC)O"                                                                                                                              
A1L7Z SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1cc(ccc1OCC(CCC(=O)O)O)[Si](C)(C)c2ccc(c(c2)CC)OCC(CC)(CC)O"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L7Z 
_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-[2-ethyl-4-[[3-ethyl-4-(2-ethyl-2-oxidanyl-butoxy)phenyl]-dimethyl-silyl]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 
A1L7Z "Create component" 2025-02-26 PDBJ 
A1L7Z "Modify name"      2025-02-27 PDBJ 
A1L7Z "Initial release"  2025-06-11 RCSB 
# 
