data_A1L73
# 
_chem_comp.id                                    A1L73 
_chem_comp.name                                  "(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-2-methyl-phenyl]-dimethyl-silyl]-3-methyl-phenoxy]-4-oxidanyl-pentanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H40 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                        488.688 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L73 
_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        9M15 
_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 
A1L73 C10  C1  C  0 1 Y N N N N N 10.907 2.666  27.064 -4.340  -1.015 -0.211 C10  A1L73 1  
A1L73 C13  C2  C  0 1 Y N N N N N 13.414 2.430  25.954 -2.054  -0.685 1.315  C13  A1L73 2  
A1L73 C15  C3  C  0 1 N N N N N N 13.064 6.703  26.518 -1.193  -4.279 -0.961 C15  A1L73 3  
A1L73 C20  C4  C  0 1 N N N N N N 14.452 7.624  16.707 7.423   1.152  0.271  C20  A1L73 4  
A1L73 C21  C5  C  0 1 N N N N N N 13.812 8.790  15.985 8.690   1.748  -0.346 C21  A1L73 5  
A1L73 C22  C6  C  0 1 N N N N N N 13.329 8.320  14.641 9.704   2.004  0.739  C22  A1L73 6  
A1L73 C24  C7  C  0 1 N N N N N N 8.819  -1.021 27.985 -7.423  1.843  0.170  C24  A1L73 7  
A1L73 C26  C8  C  0 1 N N N N N N 8.385  -1.506 26.566 -8.602  1.663  -0.789 C26  A1L73 8  
A1L73 C28  C9  C  0 1 N N N N N N 7.372  -0.585 25.864 -9.569  2.838  -0.635 C28  A1L73 9  
A1L73 C01  C10 C  0 1 Y N N N N N 13.377 5.749  21.515 2.197   -1.173 -1.880 C01  A1L73 10 
A1L73 C02  C11 C  0 1 Y N N N N N 14.036 6.967  21.403 3.125   -0.806 -0.916 C02  A1L73 11 
A1L73 C03  C12 C  0 1 Y N N N N N 14.571 7.586  22.506 2.885   -1.096 0.419  C03  A1L73 12 
A1L73 C04  C13 C  0 1 Y N N N N N 14.483 7.006  23.718 1.724   -1.748 0.786  C04  A1L73 13 
A1L73 C05  C14 C  0 1 Y N N N N N 13.868 5.819  23.865 0.801   -2.113 -0.177 C05  A1L73 14 
A1L73 C06  C15 C  0 1 Y N N N N N 13.295 5.170  22.773 1.038   -1.825 -1.509 C06  A1L73 15 
A1L73 C08  C16 C  0 1 Y N N N N N 12.888 3.670  26.147 -2.163  -1.760 0.452  C08  A1L73 16 
A1L73 C09  C17 C  0 1 Y N N N N N 11.641 3.781  26.706 -3.305  -1.925 -0.310 C09  A1L73 17 
A1L73 C11  C18 C  0 1 Y N N N N N 11.437 1.416  26.854 -4.231  0.067  0.650  C11  A1L73 18 
A1L73 C12  C19 C  0 1 Y N N N N N 12.702 1.295  26.289 -3.084  0.230  1.413  C12  A1L73 19 
A1L73 C14  C20 C  0 1 N N N N N N 15.655 5.072  26.299 -0.517  -3.825 1.970  C14  A1L73 20 
A1L73 C18  C21 C  0 1 N N N N N N 13.967 7.175  19.053 5.176   0.182  -0.233 C18  A1L73 21 
A1L73 C19  C22 C  0 1 N N S N N N 14.789 8.010  18.097 6.393   0.891  -0.830 C19  A1L73 22 
A1L73 C23  C23 C  0 1 N N N N N N 9.532  0.360  27.911 -6.396  0.735  -0.072 C23  A1L73 23 
A1L73 C25  C24 C  0 1 N N N N N N 7.601  -0.921 28.940 -6.771  3.205  -0.073 C25  A1L73 24 
A1L73 C27  C25 C  0 1 N N N N N N 6.937  -2.277 29.148 -6.377  3.327  -1.546 C27  A1L73 25 
A1L73 C33  C26 C  0 1 N N N N N N 12.607 3.858  23.016 0.027   -2.219 -2.555 C33  A1L73 26 
A1L73 C34  C27 C  0 1 N N N N N N 14.783 2.300  25.332 -0.808  -0.508 2.144  C34  A1L73 27 
A1L73 O16  O1  O  0 1 N N N N N N 10.731 0.243  27.204 -5.246  0.966  0.744  O16  A1L73 28 
A1L73 O17  O2  O  0 1 N N N N N N 14.250 7.733  20.262 4.267   -0.165 -1.279 O17  A1L73 29 
A1L73 O29  O3  O  0 1 N N N N N N 9.712  -1.885 28.490 -7.892  1.772  1.518  O29  A1L73 30 
A1L73 O30  O4  O  0 1 N N N N N N 13.561 7.214  14.277 10.900  2.529  0.429  O30  A1L73 31 
A1L73 O31  O5  O  0 1 N N N N N N 12.676 9.035  13.928 9.440   1.738  1.888  O31  A1L73 32 
A1L73 O32  O6  O  0 1 N N N N N N 16.046 7.581  18.208 5.986   2.135  -1.405 O32  A1L73 33 
A1L73 SI07 SI1 SI 0 0 N N N N N N 13.878 5.247  25.683 -0.768  -2.995 0.321  SI07 A1L73 34 
A1L73 H1   H1  H  0 1 N N N N N N 9.927  2.776  27.504 -5.232  -1.145 -0.807 H1   A1L73 35 
A1L73 H2   H2  H  0 1 N N N N N N 12.997 6.516  27.600 -0.402  -5.027 -1.002 H2   A1L73 36 
A1L73 H3   H3  H  0 1 N N N N N N 13.661 7.609  26.339 -2.135  -4.759 -0.695 H3   A1L73 37 
A1L73 H4   H4  H  0 1 N N N N N N 12.053 6.843  26.107 -1.291  -3.800 -1.935 H4   A1L73 38 
A1L73 H5   H5  H  0 1 N N N N N N 13.750 6.777  16.724 7.668   0.214  0.769  H5   A1L73 39 
A1L73 H6   H6  H  0 1 N N N N N N 15.370 7.328  16.179 7.009   1.852  0.997  H6   A1L73 40 
A1L73 H7   H7  H  0 1 N N N N N N 14.551 9.594  15.852 9.104   1.048  -1.072 H7   A1L73 41 
A1L73 H8   H8  H  0 1 N N N N N N 12.962 9.167  16.572 8.445   2.686  -0.844 H8   A1L73 42 
A1L73 H9   H9  H  0 1 N N N N N N 7.932  -2.503 26.667 -8.233  1.628  -1.815 H9   A1L73 43 
A1L73 H10  H10 H  0 1 N N N N N N 9.284  -1.574 25.935 -9.120  0.733  -0.557 H10  A1L73 44 
A1L73 H11  H11 H  0 1 N N N N N N 7.122  -0.999 24.876 -10.408 2.710  -1.318 H11  A1L73 45 
A1L73 H12  H12 H  0 1 N N N N N N 6.459  -0.513 26.473 -9.937  2.874  0.390  H12  A1L73 46 
A1L73 H13  H13 H  0 1 N N N N N N 7.811  0.416  25.742 -9.050  3.769  -0.867 H13  A1L73 47 
A1L73 H14  H14 H  0 1 N N N N N N 12.943 5.269  20.651 2.380   -0.945 -2.920 H14  A1L73 48 
A1L73 H15  H15 H  0 1 N N N N N N 15.064 8.541  22.401 3.606   -0.812 1.172  H15  A1L73 49 
A1L73 H16  H16 H  0 1 N N N N N N 14.910 7.498  24.579 1.537   -1.974 1.825  H16  A1L73 50 
A1L73 H17  H17 H  0 1 N N N N N N 11.222 4.763  26.870 -3.388  -2.765 -0.984 H17  A1L73 51 
A1L73 H18  H18 H  0 1 N N N N N N 13.126 0.317  26.113 -2.999  1.070  2.087  H18  A1L73 52 
A1L73 H19  H19 H  0 1 N N N N N N 15.649 4.742  27.348 -0.355  -3.067 2.737  H19  A1L73 53 
A1L73 H20  H20 H  0 1 N N N N N N 16.185 4.330  25.684 -1.400  -4.412 2.220  H20  A1L73 54 
A1L73 H21  H21 H  0 1 N N N N N N 16.166 6.043  26.223 0.353   -4.481 1.919  H21  A1L73 55 
A1L73 H22  H22 H  0 1 N N N N N N 12.894 7.251  18.823 5.499   -0.722 0.282  H22  A1L73 56 
A1L73 H23  H23 H  0 1 N N N N N N 14.275 6.119  19.022 4.680   0.846  0.475  H23  A1L73 57 
A1L73 H24  H24 H  0 1 N N N N N N 14.651 9.087  18.275 6.838   0.263  -1.602 H24  A1L73 58 
A1L73 H25  H25 H  0 1 N N N N N N 9.744  0.715  28.930 -6.834  -0.229 0.184  H25  A1L73 59 
A1L73 H26  H26 H  0 1 N N N N N N 8.877  1.081  27.400 -6.102  0.734  -1.121 H26  A1L73 60 
A1L73 H27  H27 H  0 1 N N N N N N 7.941  -0.537 29.913 -7.477  3.996  0.181  H27  A1L73 61 
A1L73 H28  H28 H  0 1 N N N N N N 6.866  -0.226 28.509 -5.881  3.298  0.550  H28  A1L73 62 
A1L73 H29  H29 H  0 1 N N N N N N 6.080  -2.166 29.829 -5.833  4.258  -1.701 H29  A1L73 63 
A1L73 H30  H30 H  0 1 N N N N N N 6.588  -2.667 28.180 -5.743  2.485  -1.824 H30  A1L73 64 
A1L73 H31  H31 H  0 1 N N N N N N 7.664  -2.978 29.585 -7.275  3.324  -2.164 H31  A1L73 65 
A1L73 H32  H32 H  0 1 N N N N N N 13.331 3.037  22.904 0.193   -3.255 -2.849 H32  A1L73 66 
A1L73 H33  H33 H  0 1 N N N N N N 12.193 3.845  24.035 -0.978  -2.114 -2.147 H33  A1L73 67 
A1L73 H34  H34 H  0 1 N N N N N N 11.793 3.731  22.287 0.135   -1.572 -3.426 H34  A1L73 68 
A1L73 H35  H35 H  0 1 N N N N N N 15.547 2.291  26.124 -0.055  0.020  1.560  H35  A1L73 69 
A1L73 H36  H36 H  0 1 N N N N N N 14.838 1.362  24.759 -1.046  0.069  3.037  H36  A1L73 70 
A1L73 H37  H37 H  0 1 N N N N N N 14.962 3.152  24.659 -0.424  -1.486 2.435  H37  A1L73 71 
A1L73 H38  H38 H  0 1 N N N N N N 9.980  -1.595 29.354 -8.318  0.934  1.743  H38  A1L73 72 
A1L73 H39  H39 H  0 1 N N N N N N 13.165 7.071  13.426 11.518  2.675  1.159  H39  A1L73 73 
A1L73 H40  H40 H  0 1 N N N N N N 16.373 7.779  19.078 5.580   2.746  -0.774 H40  A1L73 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 
A1L73 O31  C22  DOUB N N 1  
A1L73 O30  C22  SING N N 2  
A1L73 C22  C21  SING N N 3  
A1L73 C21  C20  SING N N 4  
A1L73 C20  C19  SING N N 5  
A1L73 C19  O32  SING N N 6  
A1L73 C19  C18  SING N N 7  
A1L73 C18  O17  SING N N 8  
A1L73 O17  C02  SING N N 9  
A1L73 C02  C01  DOUB Y N 10 
A1L73 C02  C03  SING Y N 11 
A1L73 C01  C06  SING Y N 12 
A1L73 C03  C04  DOUB Y N 13 
A1L73 C06  C33  SING N N 14 
A1L73 C06  C05  DOUB Y N 15 
A1L73 C04  C05  SING Y N 16 
A1L73 C05  SI07 SING N N 17 
A1L73 C34  C13  SING N N 18 
A1L73 SI07 C08  SING N N 19 
A1L73 SI07 C14  SING N N 20 
A1L73 SI07 C15  SING N N 21 
A1L73 C28  C26  SING N N 22 
A1L73 C13  C08  DOUB Y N 23 
A1L73 C13  C12  SING Y N 24 
A1L73 C08  C09  SING Y N 25 
A1L73 C12  C11  DOUB Y N 26 
A1L73 C26  C24  SING N N 27 
A1L73 C09  C10  DOUB Y N 28 
A1L73 C11  C10  SING Y N 29 
A1L73 C11  O16  SING N N 30 
A1L73 O16  C23  SING N N 31 
A1L73 C23  C24  SING N N 32 
A1L73 C24  O29  SING N N 33 
A1L73 C24  C25  SING N N 34 
A1L73 C25  C27  SING N N 35 
A1L73 C10  H1   SING N N 36 
A1L73 C15  H2   SING N N 37 
A1L73 C15  H3   SING N N 38 
A1L73 C15  H4   SING N N 39 
A1L73 C20  H5   SING N N 40 
A1L73 C20  H6   SING N N 41 
A1L73 C21  H7   SING N N 42 
A1L73 C21  H8   SING N N 43 
A1L73 C26  H9   SING N N 44 
A1L73 C26  H10  SING N N 45 
A1L73 C28  H11  SING N N 46 
A1L73 C28  H12  SING N N 47 
A1L73 C28  H13  SING N N 48 
A1L73 C01  H14  SING N N 49 
A1L73 C03  H15  SING N N 50 
A1L73 C04  H16  SING N N 51 
A1L73 C09  H17  SING N N 52 
A1L73 C12  H18  SING N N 53 
A1L73 C14  H19  SING N N 54 
A1L73 C14  H20  SING N N 55 
A1L73 C14  H21  SING N N 56 
A1L73 C18  H22  SING N N 57 
A1L73 C18  H23  SING N N 58 
A1L73 C19  H24  SING N N 59 
A1L73 C23  H25  SING N N 60 
A1L73 C23  H26  SING N N 61 
A1L73 C25  H27  SING N N 62 
A1L73 C25  H28  SING N N 63 
A1L73 C27  H29  SING N N 64 
A1L73 C27  H30  SING N N 65 
A1L73 C27  H31  SING N N 66 
A1L73 C33  H32  SING N N 67 
A1L73 C33  H33  SING N N 68 
A1L73 C33  H34  SING N N 69 
A1L73 C34  H35  SING N N 70 
A1L73 C34  H36  SING N N 71 
A1L73 C34  H37  SING N N 72 
A1L73 O29  H38  SING N N 73 
A1L73 O30  H39  SING N N 74 
A1L73 O32  H40  SING N N 75 
# 
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 
A1L73 InChI            InChI                1.06  "InChI=1S/C27H40O6Si/c1-7-27(31,8-2)18-33-23-11-13-25(20(4)16-23)34(5,6)24-12-10-22(15-19(24)3)32-17-21(28)9-14-26(29)30/h10-13,15-16,21,28,31H,7-9,14,17-18H2,1-6H3,(H,29,30)/t21-/m0/s1" 
A1L73 InChIKey         InChI                1.06  OSYCNJSNXPMJRY-NRFANRHFSA-N                                                                                                                                                                
A1L73 SMILES_CANONICAL CACTVS               3.385 "CCC(O)(CC)COc1ccc(c(C)c1)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)cc2C"                                                                                                                        
A1L73 SMILES           CACTVS               3.385 "CCC(O)(CC)COc1ccc(c(C)c1)[Si](C)(C)c2ccc(OC[CH](O)CCC(O)=O)cc2C"                                                                                                                          
A1L73 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(c(c1)C)[Si](C)(C)c2ccc(cc2C)OC[C@H](CCC(=O)O)O)O"                                                                                                                         
A1L73 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(c(c1)C)[Si](C)(C)c2ccc(cc2C)OCC(CCC(=O)O)O)O"                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L73 
_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)-2-methyl-phenyl]-dimethyl-silyl]-3-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 
A1L73 "Create component" 2025-02-27 PDBJ 
A1L73 "Initial release"  2025-06-11 RCSB 
# 
