data_A1L71
# 
_chem_comp.id                                    A1L71 
_chem_comp.name                                  "(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-dimethyl-silyl]-2-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                     2025-02-26 
_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                        488.688 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L71 
_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        9M14 
_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 
A1L71 C10  C1  C  0 1 Y N N N N N 12.534 1.418  26.221 3.430   -0.125 1.687  C10  A1L71 1  
A1L71 C13  C2  C  0 1 Y N N N N N 12.021 3.884  27.223 2.916   -1.617 -0.588 C13  A1L71 2  
A1L71 C15  C3  C  0 1 N N N N N N 14.172 6.421  27.203 0.591   -3.768 2.280  C15  A1L71 3  
A1L71 C20  C4  C  0 1 N N N N N N 13.638 6.752  17.103 -7.229  1.390  0.321  C20  A1L71 4  
A1L71 C21  C5  C  0 1 N N N N N N 13.509 7.854  16.059 -8.419  2.101  -0.325 C21  A1L71 5  
A1L71 C22  C6  C  0 1 N N N N N N 13.371 7.323  14.633 -9.220  2.806  0.739  C22  A1L71 6  
A1L71 C24  C7  C  0 1 N N N N N N 8.808  -0.697 28.221 6.980   2.238  -0.500 C24  A1L71 7  
A1L71 C26  C8  C  0 1 N N N N N N 7.621  -0.506 29.147 7.835   2.330  -1.765 C26  A1L71 8  
A1L71 C28  C9  C  0 1 N N N N N N 6.936  -1.818 29.414 8.977   3.322  -1.538 C28  A1L71 9  
A1L71 C01  C10 C  0 1 Y N N N N N 14.337 7.489  22.699 -2.830  -1.112 0.573  C01  A1L71 10 
A1L71 C02  C11 C  0 1 Y N N N N N 13.807 6.679  21.748 -3.178  -1.085 -0.770 C02  A1L71 11 
A1L71 C03  C12 C  0 1 Y N N N N N 13.423 5.411  22.060 -2.337  -1.656 -1.714 C03  A1L71 12 
A1L71 C04  C13 C  0 1 Y N N N N N 13.592 4.936  23.313 -1.155  -2.250 -1.315 C04  A1L71 13 
A1L71 C05  C14 C  0 1 Y N N N N N 14.107 5.734  24.264 -0.810  -2.275 0.024  C05  A1L71 14 
A1L71 C06  C15 C  0 1 Y N N N N N 14.502 7.004  23.957 -1.647  -1.707 0.967  C06  A1L71 15 
A1L71 C08  C16 C  0 1 Y N N N N N 13.112 3.691  26.416 2.158   -1.808 0.552  C08  A1L71 16 
A1L71 C09  C17 C  0 1 Y N N N N N 13.358 2.448  25.933 2.418   -1.066 1.690  C09  A1L71 17 
A1L71 C11  C18 C  0 1 Y N N N N N 11.423 1.594  27.014 4.185   0.075  0.541  C11  A1L71 18 
A1L71 C12  C19 C  0 1 Y N N N N N 11.175 2.838  27.505 3.926   -0.674 -0.598 C12  A1L71 19 
A1L71 C14  C20 C  0 1 N N N N N N 16.032 4.256  25.988 1.215   -4.458 -0.617 C14  A1L71 20 
A1L71 C18  C21 C  0 1 N N N N N N 14.154 6.434  19.507 -5.158  0.067  -0.133 C18  A1L71 21 
A1L71 C19  C22 C  0 1 N N S N N N 14.226 7.361  18.359 -6.416  0.674  -0.759 C19  A1L71 22 
A1L71 C23  C23 C  0 1 N N N N N N 9.501  0.633  28.050 5.914   1.155  -0.682 C23  A1L71 23 
A1L71 C25  C24 C  0 1 N N N N N N 8.288  -1.195 26.888 7.871   1.881  0.693  C25  A1L71 24 
A1L71 C27  C25 C  0 1 N N N N N N 7.357  -0.201 26.253 8.611   0.573  0.403  C27  A1L71 25 
A1L71 C31  C26 C  0 1 N N N N N N 12.813 4.473  21.066 -2.713  -1.630 -3.173 C31  A1L71 26 
A1L71 C32  C27 C  0 1 N N N N N N 12.863 0.070  25.629 3.708   0.687  2.925  C32  A1L71 27 
A1L71 O16  O1  O  0 1 N N N N N N 10.624 0.500  27.275 5.177   1.003  0.533  O16  A1L71 28 
A1L71 O17  O2  O  0 1 N N N N N N 13.634 7.179  20.508 -4.341  -0.501 -1.159 O17  A1L71 29 
A1L71 O29  O3  O  0 1 N N N N N N 9.680  -1.614 28.716 6.346   3.496  -0.261 O29  A1L71 30 
A1L71 O30  O4  O  0 1 N N N N N N 12.980 8.079  13.712 -8.874  2.746  1.896  O30  A1L71 31 
A1L71 O33  O5  O  0 1 N N N N N N 13.642 6.144  14.412 -10.318 3.502  0.403  O33  A1L71 32 
A1L71 O34  O6  O  0 1 N N N N N N 15.573 7.431  18.251 -7.207  -0.365 -1.341 O34  A1L71 33 
A1L71 SI07 SI1 SI 0 0 N N N N N N 14.334 5.043  25.969 0.789   -3.078 0.560  SI07 A1L71 34 
A1L71 H131 H1  H  0 0 N N N N N N 11.825 4.861  27.639 2.711   -2.198 -1.475 H131 A1L71 35 
A1L71 H151 H2  H  0 0 N N N N N N 14.305 6.021  28.219 -0.207  -4.509 2.284  H151 A1L71 36 
A1L71 H152 H3  H  0 0 N N N N N N 14.941 7.183  27.005 1.524   -4.237 2.593  H152 A1L71 37 
A1L71 H153 H4  H  0 0 N N N N N N 13.174 6.876  27.116 0.342   -2.961 2.968  H153 A1L71 38 
A1L71 H201 H5  H  0 0 N N N N N N 14.301 5.958  16.728 -6.598  2.122  0.825  H201 A1L71 39 
A1L71 H202 H6  H  0 0 N N N N N N 12.647 6.328  17.323 -7.590  0.661  1.046  H202 A1L71 40 
A1L71 H212 H7  H  0 0 N N N N N N 12.619 8.456  16.295 -8.057  2.830  -1.050 H212 A1L71 41 
A1L71 H211 H8  H  0 0 N N N N N N 14.405 8.489  16.110 -9.050  1.369  -0.829 H211 A1L71 42 
A1L71 H261 H9  H  0 0 N N N N N N 7.971  -0.082 30.099 8.248   1.348  -1.997 H261 A1L71 43 
A1L71 H262 H10 H  0 0 N N N N N N 6.906  0.186  28.678 7.218   2.670  -2.596 H262 A1L71 44 
A1L71 H281 H11 H  0 0 N N N N N N 6.080  -1.655 30.086 9.594   2.982  -0.706 H281 A1L71 45 
A1L71 H282 H12 H  0 0 N N N N N N 6.580  -2.246 28.465 9.586   3.388  -2.440 H282 A1L71 46 
A1L71 H283 H13 H  0 0 N N N N N N 7.646  -2.513 29.886 8.565   4.304  -1.306 H283 A1L71 47 
A1L71 H011 H14 H  0 0 N N N N N N 14.623 8.503  22.460 -3.481  -0.663 1.309  H011 A1L71 48 
A1L71 H041 H15 H  0 0 N N N N N N 13.315 3.919  23.550 -0.500  -2.695 -2.049 H041 A1L71 49 
A1L71 H061 H16 H  0 0 N N N N N N 14.948 7.627  24.718 -1.375  -1.727 2.012  H061 A1L71 50 
A1L71 H091 H17 H  0 0 N N N N N N 14.224 2.280  25.310 1.829   -1.223 2.582  H091 A1L71 51 
A1L71 H121 H18 H  0 0 N N N N N N 10.305 3.006  28.122 4.513   -0.521 -1.492 H121 A1L71 52 
A1L71 H141 H19 H  0 0 N N N N N N 16.226 3.825  26.981 1.331   -4.055 -1.623 H141 A1L71 53 
A1L71 H143 H20 H  0 0 N N N N N N 16.076 3.461  25.229 2.148   -4.927 -0.304 H143 A1L71 54 
A1L71 H142 H21 H  0 0 N N N N N N 16.792 5.019  25.765 0.417   -5.200 -0.612 H142 A1L71 55 
A1L71 H181 H22 H  0 0 N N N N N N 15.156 6.067  19.775 -4.600  0.845  0.387  H181 A1L71 56 
A1L71 H182 H23 H  0 0 N N N N N N 13.500 5.580  19.277 -5.444  -0.711 0.575  H182 A1L71 57 
A1L71 H191 H24 H  0 0 N N N N N N 13.751 8.326  18.589 -6.129  1.388  -1.531 H191 A1L71 58 
A1L71 H231 H25 H  0 0 N N N N N N 9.789  1.020  29.039 5.236   1.445  -1.484 H231 A1L71 59 
A1L71 H232 H26 H  0 0 N N N N N N 8.811  1.340  27.567 6.395   0.211  -0.936 H232 A1L71 60 
A1L71 H252 H27 H  0 0 N N N N N N 9.140  -1.368 26.214 8.594   2.679  0.857  H252 A1L71 61 
A1L71 H251 H28 H  0 0 N N N N N N 7.748  -2.140 27.046 7.254   1.760  1.583  H251 A1L71 62 
A1L71 H273 H29 H  0 0 N N N N N N 7.000  -0.595 25.290 9.253   0.704  -0.468 H273 A1L71 63 
A1L71 H271 H30 H  0 0 N N N N N N 6.498  -0.026 26.918 9.219   0.302  1.266  H271 A1L71 64 
A1L71 H272 H31 H  0 0 N N N N N N 7.891  0.746  26.086 7.887   -0.218 0.206  H272 A1L71 65 
A1L71 H311 H32 H  0 0 N N N N N N 13.608 3.898  20.568 -2.316  -0.726 -3.634 H311 A1L71 66 
A1L71 H312 H33 H  0 0 N N N N N N 12.131 3.782  21.584 -2.296  -2.505 -3.671 H312 A1L71 67 
A1L71 H313 H34 H  0 0 N N N N N N 12.251 5.049  20.316 -3.798  -1.640 -3.269 H313 A1L71 68 
A1L71 H322 H35 H  0 0 N N N N N N 13.512 -0.487 26.321 3.106   1.595  2.907  H322 A1L71 69 
A1L71 H321 H36 H  0 0 N N N N N N 11.933 -0.495 25.464 3.455   0.101  3.809  H321 A1L71 70 
A1L71 H323 H37 H  0 0 N N N N N N 13.384 0.208  24.670 4.765   0.952  2.955  H323 A1L71 71 
A1L71 H291 H38 H  0 0 N N N N N N 9.237  -2.448 28.821 5.765   3.786  -0.977 H291 A1L71 72 
A1L71 H1   H39 H  0 1 N N N N N N 13.505 5.954  13.491 -10.799 3.937  1.120  H1   A1L71 73 
A1L71 H341 H40 H  0 0 N N N N N N 15.804 8.008  17.533 -7.498  -1.038 -0.710 H341 A1L71 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 
A1L71 C01  C02  DOUB Y N 1  
A1L71 C01  C06  SING Y N 2  
A1L71 C02  C03  SING Y N 3  
A1L71 C02  O17  SING N N 4  
A1L71 C03  C04  DOUB Y N 5  
A1L71 C03  C31  SING N N 6  
A1L71 C04  C05  SING Y N 7  
A1L71 C05  C06  DOUB Y N 8  
A1L71 C05  SI07 SING N N 9  
A1L71 SI07 C08  SING N N 10 
A1L71 SI07 C14  SING N N 11 
A1L71 SI07 C15  SING N N 12 
A1L71 C08  C09  DOUB Y N 13 
A1L71 C08  C13  SING Y N 14 
A1L71 C09  C10  SING Y N 15 
A1L71 C10  C11  DOUB Y N 16 
A1L71 C10  C32  SING N N 17 
A1L71 C11  C12  SING Y N 18 
A1L71 C11  O16  SING N N 19 
A1L71 C12  C13  DOUB Y N 20 
A1L71 O16  C23  SING N N 21 
A1L71 O17  C18  SING N N 22 
A1L71 C18  C19  SING N N 23 
A1L71 C19  C20  SING N N 24 
A1L71 C19  O34  SING N N 25 
A1L71 C20  C21  SING N N 26 
A1L71 C21  C22  SING N N 27 
A1L71 C22  O30  DOUB N N 28 
A1L71 C22  O33  SING N N 29 
A1L71 C23  C24  SING N N 30 
A1L71 C24  C25  SING N N 31 
A1L71 C24  C26  SING N N 32 
A1L71 C24  O29  SING N N 33 
A1L71 C25  C27  SING N N 34 
A1L71 C26  C28  SING N N 35 
A1L71 C13  H131 SING N N 36 
A1L71 C15  H151 SING N N 37 
A1L71 C15  H152 SING N N 38 
A1L71 C15  H153 SING N N 39 
A1L71 C20  H201 SING N N 40 
A1L71 C20  H202 SING N N 41 
A1L71 C21  H212 SING N N 42 
A1L71 C21  H211 SING N N 43 
A1L71 C26  H261 SING N N 44 
A1L71 C26  H262 SING N N 45 
A1L71 C28  H281 SING N N 46 
A1L71 C28  H282 SING N N 47 
A1L71 C28  H283 SING N N 48 
A1L71 C01  H011 SING N N 49 
A1L71 C04  H041 SING N N 50 
A1L71 C06  H061 SING N N 51 
A1L71 C09  H091 SING N N 52 
A1L71 C12  H121 SING N N 53 
A1L71 C14  H141 SING N N 54 
A1L71 C14  H143 SING N N 55 
A1L71 C14  H142 SING N N 56 
A1L71 C18  H181 SING N N 57 
A1L71 C18  H182 SING N N 58 
A1L71 C19  H191 SING N N 59 
A1L71 C23  H231 SING N N 60 
A1L71 C23  H232 SING N N 61 
A1L71 C25  H252 SING N N 62 
A1L71 C25  H251 SING N N 63 
A1L71 C27  H273 SING N N 64 
A1L71 C27  H271 SING N N 65 
A1L71 C27  H272 SING N N 66 
A1L71 C31  H311 SING N N 67 
A1L71 C31  H312 SING N N 68 
A1L71 C31  H313 SING N N 69 
A1L71 C32  H322 SING N N 70 
A1L71 C32  H321 SING N N 71 
A1L71 C32  H323 SING N N 72 
A1L71 O29  H291 SING N N 73 
A1L71 O33  H1   SING N N 74 
A1L71 O34  H341 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 
A1L71 InChI            InChI                1.06  "InChI=1S/C27H40O6Si/c1-7-27(31,8-2)18-33-25-13-11-23(16-20(25)4)34(5,6)22-10-12-24(19(3)15-22)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" 
A1L71 InChIKey         InChI                1.06  ZRDFZSBOZQJKGC-NRFANRHFSA-N                                                                                                                                                                
A1L71 SMILES_CANONICAL CACTVS               3.385 "CCC(O)(CC)COc1ccc(cc1C)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2"                                                                                                                        
A1L71 SMILES           CACTVS               3.385 "CCC(O)(CC)COc1ccc(cc1C)[Si](C)(C)c2ccc(OC[CH](O)CCC(O)=O)c(C)c2"                                                                                                                          
A1L71 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(cc1C)[Si](C)(C)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O)O"                                                                                                                         
A1L71 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(cc1C)[Si](C)(C)c2ccc(c(c2)C)OCC(CCC(=O)O)O)O"                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L71 
_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]-dimethyl-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 
A1L71 "Create component" 2025-02-26 PDBJ 
A1L71 "Initial release"  2025-06-11 RCSB 
# 
