data_A1L78
# 
_chem_comp.id                                    A1L78 
_chem_comp.name                                  "(4~{S})-5-[4-[diethyl-[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]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                     A1L78 
_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        9M1A 
_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 
A1L78 C10  C1  C  0 1 N N N N N N 16.013 5.050  26.074 1.116   -4.559 -0.060 C10  A1L78 1  
A1L78 C13  C2  C  0 1 Y N N N N N 12.333 1.873  25.983 3.587   -0.724 1.214  C13  A1L78 2  
A1L78 C15  C3  C  0 1 Y N N N N N 11.159 3.285  27.417 3.806   -0.098 -1.094 C15  A1L78 3  
A1L78 C20  C4  C  0 1 N N N N N N 7.566  -0.032 29.005 7.412   3.461  -1.064 C20  A1L78 4  
A1L78 C21  C5  C  0 1 N N N N N N 6.809  -1.296 29.316 7.853   2.587  -2.241 C21  A1L78 5  
A1L78 C22  C6  C  0 1 N N N N N N 8.188  -0.735 26.691 6.273   3.448  1.159  C22  A1L78 6  
A1L78 C26  C7  C  0 1 N N S N N N 14.491 7.833  18.330 -6.385  0.735  0.688  C26  A1L78 7  
A1L78 C28  C8  C  0 1 N N N N N N 13.299 7.837  17.413 -7.093  1.702  -0.264 C28  A1L78 8  
A1L78 C01  C9  C  0 1 Y N N N N N 14.220 7.847  22.478 -2.681  -0.754 -0.682 C01  A1L78 9  
A1L78 C02  C10 C  0 1 Y N N N N N 13.769 7.008  21.552 -3.259  -1.203 0.496  C02  A1L78 10 
A1L78 C03  C11 C  0 1 Y N N N N N 13.413 5.730  21.893 -2.615  -2.168 1.258  C03  A1L78 11 
A1L78 C04  C12 C  0 1 Y N N N N N 13.550 5.285  23.168 -1.401  -2.678 0.841  C04  A1L78 12 
A1L78 C05  C13 C  0 1 Y N N N N N 14.014 6.148  24.073 -0.827  -2.229 -0.335 C05  A1L78 13 
A1L78 C06  C14 C  0 1 Y N N N N N 14.328 7.400  23.752 -1.467  -1.268 -1.095 C06  A1L78 14 
A1L78 C09  C15 C  0 1 Y N N N N N 13.075 4.149  26.227 2.180   -1.730 -0.442 C09  A1L78 15 
A1L78 C11  C16 C  0 1 N N N N N N 13.972 7.016  27.015 0.788   -3.162 -2.743 C11  A1L78 16 
A1L78 C12  C17 C  0 1 Y N N N N N 13.207 2.914  25.675 2.577   -1.604 0.876  C12  A1L78 17 
A1L78 C14  C18 C  0 1 Y N N N N N 11.308 2.050  26.889 4.203   0.034  0.229  C14  A1L78 18 
A1L78 C16  C19 C  0 1 Y N N N N N 12.046 4.318  27.080 2.800   -0.984 -1.428 C16  A1L78 19 
A1L78 C18  C20 C  0 1 N N N N N N 9.366  1.112  27.910 5.782   1.652  -0.506 C18  A1L78 20 
A1L78 C19  C21 C  0 1 N N N N N N 8.710  -0.261 28.042 6.868   2.571  0.055  C19  A1L78 21 
A1L78 C23  C22 C  0 1 N N N N N N 7.123  0.132  26.097 7.384   4.281  1.802  C23  A1L78 22 
A1L78 C25  C23 C  0 1 N N N N N N 14.100 6.845  19.347 -5.058  0.291  0.071  C25  A1L78 23 
A1L78 C29  C24 C  0 1 N N N N N N 13.648 7.943  15.960 -8.474  2.049  0.295  C29  A1L78 24 
A1L78 C30  C25 C  0 1 N N N N N N 13.844 6.534  15.491 -9.171  3.001  -0.643 C30  A1L78 25 
A1L78 C33  C26 C  0 1 N N N N N N 12.901 4.769  20.879 -3.239  -2.658 2.539  C33  A1L78 26 
A1L78 C34  C27 C  0 1 N N N N N N 12.506 0.517  25.327 4.015   -0.584 2.652  C34  A1L78 27 
A1L78 C35  C28 C  0 1 N N N N N N 16.320 3.869  25.206 1.443   -4.325 1.416  C35  A1L78 28 
A1L78 C36  C29 C  0 1 N N N N N N 12.667 7.660  26.722 0.046   -1.996 -3.399 C36  A1L78 29 
A1L78 O07  O1  O  0 1 N N N N N N 13.642 7.552  20.320 -4.453  -0.699 0.904  O07  A1L78 30 
A1L78 O17  O2  O  0 1 N N N N N N 10.468 0.999  27.147 5.193   0.904  0.559  O17  A1L78 31 
A1L78 O24  O3  O  0 1 N N N N N N 9.556  -1.224 28.507 7.929   1.781  0.594  O24  A1L78 32 
A1L78 O27  O4  O  0 1 N N N N N N 15.530 7.157  17.844 -6.136  1.391  1.934  O27  A1L78 33 
A1L78 O31  O5  O  0 1 N N N N N N 14.142 5.612  16.294 -8.619  3.365  -1.654 O31  A1L78 34 
A1L78 O32  O6  O  0 1 N N N N N N 13.682 6.379  14.304 -10.404 3.445  -0.354 O32  A1L78 35 
A1L78 SI08 SI1 SI 0 0 N N N N N N 14.230 5.598  25.829 0.814   -2.921 -0.896 SI08 A1L78 36 
A1L78 H102 H1  H  0 0 N N N N N N 16.686 5.879  25.810 1.953   -5.064 -0.542 H102 A1L78 37 
A1L78 H101 H2  H  0 0 N N N N N N 16.166 4.775  27.128 0.222   -5.178 -0.140 H101 A1L78 38 
A1L78 H151 H3  H  0 0 N N N N N N 10.349 3.478  28.105 4.291   0.484  -1.864 H151 A1L78 39 
A1L78 H201 H4  H  0 0 N N N N N N 7.971  0.376  29.943 8.266   4.029  -0.695 H201 A1L78 40 
A1L78 H202 H5  H  0 0 N N N N N N 6.871  0.695  28.560 6.633   4.148  -1.394 H202 A1L78 41 
A1L78 H211 H6  H  0 0 N N N N N N 5.992  -1.072 30.018 6.986   2.076  -2.659 H211 A1L78 42 
A1L78 H212 H7  H  0 0 N N N N N N 6.391  -1.711 28.387 8.311   3.213  -3.007 H212 A1L78 43 
A1L78 H213 H8  H  0 0 N N N N N N 7.491  -2.030 29.770 8.577   1.849  -1.895 H213 A1L78 44 
A1L78 H222 H9  H  0 0 N N N N N N 9.034  -0.769 25.989 5.523   4.112  0.731  H222 A1L78 45 
A1L78 H221 H10 H  0 0 N N N N N N 7.776  -1.747 26.818 5.810   2.815  1.916  H221 A1L78 46 
A1L78 H261 H11 H  0 0 N N N N N N 14.713 8.826  18.747 -7.018  -0.136 0.857  H261 A1L78 47 
A1L78 H282 H12 H  0 0 N N N N N N 12.741 6.902  17.567 -6.502  2.612  -0.363 H282 A1L78 48 
A1L78 H281 H13 H  0 0 N N N N N N 12.661 8.693  17.679 -7.204  1.233  -1.241 H281 A1L78 49 
A1L78 H011 H14 H  0 0 N N N N N N 14.494 8.860  22.221 -3.183  -0.007 -1.279 H011 A1L78 50 
A1L78 H041 H15 H  0 0 N N N N N N 13.293 4.272  23.439 -0.899  -3.429 1.433  H041 A1L78 51 
A1L78 H061 H16 H  0 0 N N N N N N 14.676 8.073  24.522 -1.017  -0.918 -2.013 H061 A1L78 52 
A1L78 H111 H17 H  0 0 N N N N N N 13.973 6.638  28.048 0.280   -4.097 -2.980 H111 A1L78 53 
A1L78 H112 H18 H  0 0 N N N N N N 14.781 7.751  26.893 1.811   -3.200 -3.119 H112 A1L78 54 
A1L78 H121 H19 H  0 0 N N N N N N 14.012 2.734  24.978 2.097   -2.195 1.643  H121 A1L78 55 
A1L78 H161 H20 H  0 0 N N N N N N 11.898 5.291  27.524 2.498   -1.093 -2.458 H161 A1L78 56 
A1L78 H181 H21 H  0 0 N N N N N N 9.644  1.485  28.907 5.015   2.252  -0.996 H181 A1L78 57 
A1L78 H182 H22 H  0 0 N N N N N N 8.662  1.814  27.439 6.224   0.966  -1.230 H182 A1L78 58 
A1L78 H233 H23 H  0 0 N N N N N N 6.808  -0.284 25.129 7.748   5.016  1.085  H233 A1L78 59 
A1L78 H231 H24 H  0 0 N N N N N N 6.260  0.170  26.778 6.991   4.794  2.681  H231 A1L78 60 
A1L78 H232 H25 H  0 0 N N N N N N 7.518  1.148  25.948 8.203   3.627  2.100  H232 A1L78 61 
A1L78 H251 H26 H  0 0 N N N N N N 14.970 6.254  19.671 -5.240  -0.129 -0.919 H251 A1L78 62 
A1L78 H252 H27 H  0 0 N N N N N N 13.324 6.171  18.957 -4.392  1.150  -0.016 H252 A1L78 63 
A1L78 H292 H28 H  0 0 N N N N N N 12.830 8.423  15.402 -9.065  1.139  0.394  H292 A1L78 64 
A1L78 H291 H29 H  0 0 N N N N N N 14.573 8.524  15.828 -8.363  2.518  1.273  H291 A1L78 65 
A1L78 H331 H30 H  0 0 N N N N N N 13.745 4.224  20.431 -3.879  -3.514 2.327  H331 A1L78 66 
A1L78 H332 H31 H  0 0 N N N N N N 12.219 4.054  21.363 -2.454  -2.954 3.235  H332 A1L78 67 
A1L78 H333 H32 H  0 0 N N N N N N 12.360 5.318  20.094 -3.834  -1.859 2.981  H333 A1L78 68 
A1L78 H342 H33 H  0 0 N N N N N N 13.175 -0.105 25.940 3.420   0.193  3.134  H342 A1L78 69 
A1L78 H341 H34 H  0 0 N N N N N N 11.526 0.025  25.239 3.864   -1.531 3.170  H341 A1L78 70 
A1L78 H343 H35 H  0 0 N N N N N N 12.942 0.647  24.326 5.069   -0.311 2.692  H343 A1L78 71 
A1L78 H352 H36 H  0 0 N N N N N N 17.365 3.561  25.361 1.496   -5.284 1.933  H352 A1L78 72 
A1L78 H353 H37 H  0 0 N N N N N N 15.650 3.037  25.469 2.403   -3.815 1.499  H353 A1L78 73 
A1L78 H351 H38 H  0 0 N N N N N N 16.170 4.141  24.151 0.665   -3.711 1.868  H351 A1L78 74 
A1L78 H361 H39 H  0 0 N N N N N N 12.507 8.498  27.417 0.129   -2.076 -4.483 H361 A1L78 75 
A1L78 H363 H40 H  0 0 N N N N N N 12.668 8.036  25.688 -1.005  -2.027 -3.112 H363 A1L78 76 
A1L78 H362 H41 H  0 0 N N N N N N 11.859 6.923  26.843 0.485   -1.055 -3.069 H362 A1L78 77 
A1L78 H241 H42 H  0 0 N N N N N N 9.093  -2.051 28.567 8.354   1.199  -0.051 H241 A1L78 78 
A1L78 H271 H43 H  0 0 N N N N N N 15.223 6.506  17.224 -5.578  2.177  1.859  H271 A1L78 79 
A1L78 H1   H44 H  0 1 N N N N N N 13.814 5.465  14.083 -10.810 4.054  -0.986 H1   A1L78 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 
A1L78 C01  C02  DOUB Y N 1  
A1L78 C01  C06  SING Y N 2  
A1L78 C02  C03  SING Y N 3  
A1L78 C02  O07  SING N N 4  
A1L78 C03  C04  DOUB Y N 5  
A1L78 C03  C33  SING N N 6  
A1L78 C04  C05  SING Y N 7  
A1L78 C05  C06  DOUB Y N 8  
A1L78 C05  SI08 SING N N 9  
A1L78 O07  C25  SING N N 10 
A1L78 SI08 C09  SING N N 11 
A1L78 SI08 C10  SING N N 12 
A1L78 SI08 C11  SING N N 13 
A1L78 C09  C12  DOUB Y N 14 
A1L78 C09  C16  SING Y N 15 
A1L78 C10  C35  SING N N 16 
A1L78 C11  C36  SING N N 17 
A1L78 C12  C13  SING Y N 18 
A1L78 C13  C14  DOUB Y N 19 
A1L78 C13  C34  SING N N 20 
A1L78 C14  C15  SING Y N 21 
A1L78 C14  O17  SING N N 22 
A1L78 C15  C16  DOUB Y N 23 
A1L78 O17  C18  SING N N 24 
A1L78 C18  C19  SING N N 25 
A1L78 C19  C20  SING N N 26 
A1L78 C19  C22  SING N N 27 
A1L78 C19  O24  SING N N 28 
A1L78 C20  C21  SING N N 29 
A1L78 C22  C23  SING N N 30 
A1L78 C25  C26  SING N N 31 
A1L78 C26  O27  SING N N 32 
A1L78 C26  C28  SING N N 33 
A1L78 C28  C29  SING N N 34 
A1L78 C29  C30  SING N N 35 
A1L78 C30  O31  DOUB N N 36 
A1L78 C30  O32  SING N N 37 
A1L78 C10  H102 SING N N 38 
A1L78 C10  H101 SING N N 39 
A1L78 C15  H151 SING N N 40 
A1L78 C20  H201 SING N N 41 
A1L78 C20  H202 SING N N 42 
A1L78 C21  H211 SING N N 43 
A1L78 C21  H212 SING N N 44 
A1L78 C21  H213 SING N N 45 
A1L78 C22  H222 SING N N 46 
A1L78 C22  H221 SING N N 47 
A1L78 C26  H261 SING N N 48 
A1L78 C28  H282 SING N N 49 
A1L78 C28  H281 SING N N 50 
A1L78 C01  H011 SING N N 51 
A1L78 C04  H041 SING N N 52 
A1L78 C06  H061 SING N N 53 
A1L78 C11  H111 SING N N 54 
A1L78 C11  H112 SING N N 55 
A1L78 C12  H121 SING N N 56 
A1L78 C16  H161 SING N N 57 
A1L78 C18  H181 SING N N 58 
A1L78 C18  H182 SING N N 59 
A1L78 C23  H233 SING N N 60 
A1L78 C23  H231 SING N N 61 
A1L78 C23  H232 SING N N 62 
A1L78 C25  H251 SING N N 63 
A1L78 C25  H252 SING N N 64 
A1L78 C29  H292 SING N N 65 
A1L78 C29  H291 SING N N 66 
A1L78 C33  H331 SING N N 67 
A1L78 C33  H332 SING N N 68 
A1L78 C33  H333 SING N N 69 
A1L78 C34  H342 SING N N 70 
A1L78 C34  H341 SING N N 71 
A1L78 C34  H343 SING N N 72 
A1L78 C35  H352 SING N N 73 
A1L78 C35  H353 SING N N 74 
A1L78 C35  H351 SING N N 75 
A1L78 C36  H361 SING N N 76 
A1L78 C36  H363 SING N N 77 
A1L78 C36  H362 SING N N 78 
A1L78 O24  H241 SING N N 79 
A1L78 O27  H271 SING N N 80 
A1L78 O32  H1   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 
A1L78 InChI            InChI                1.06  "InChI=1S/C29H44O6Si/c1-7-29(33,8-2)20-35-27-15-13-25(18-22(27)6)36(9-3,10-4)24-12-14-26(21(5)17-24)34-19-23(30)11-16-28(31)32/h12-15,17-18,23,30,33H,7-11,16,19-20H2,1-6H3,(H,31,32)/t23-/m1/s1" 
A1L78 InChIKey         InChI                1.06  ACMSFXPVKXNDEF-HSZRJFAPSA-N                                                                                                                                                                       
A1L78 SMILES_CANONICAL CACTVS               3.385 "CCC(O)(CC)COc1ccc(cc1C)[Si](CC)(CC)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2"                                                                                                                             
A1L78 SMILES           CACTVS               3.385 "CCC(O)(CC)COc1ccc(cc1C)[Si](CC)(CC)c2ccc(OC[CH](O)CCC(O)=O)c(C)c2"                                                                                                                               
A1L78 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(cc1C)[Si](CC)(CC)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O)O"                                                                                                                              
A1L78 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(cc1C)[Si](CC)(CC)c2ccc(c(c2)C)OCC(CCC(=O)O)O)O"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L78 
_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-[diethyl-[4-(2-ethyl-2-oxidanyl-butoxy)-3-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 
A1L78 "Create component" 2025-02-27 PDBJ 
A1L78 "Initial release"  2025-06-11 RCSB 
# 
