data_A1L79
# 
_chem_comp.id                                    A1L79 
_chem_comp.name                                  "(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-dipropyl-silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H48 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                        544.795 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L79 
_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        9M1B 
_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 
A1L79 C10  C1  C  0 1 N N N N N N 15.811 4.918  26.167 1.171   -4.319 0.053  C10  A1L79 1  
A1L79 C13  C2  C  0 1 Y N N N N N 12.446 2.291  27.836 3.189   -0.138 1.306  C13  A1L79 2  
A1L79 C15  C3  C  0 1 Y N N N N N 10.629 3.318  26.762 3.805   0.091  -1.004 C15  A1L79 3  
A1L79 C20  C4  C  0 1 N N N N N N 7.765  -0.967 26.845 7.483   2.331  1.272  C20  A1L79 4  
A1L79 C21  C5  C  0 1 N N N N N N 7.010  0.076  26.059 8.365   1.241  0.659  C21  A1L79 5  
A1L79 C22  C6  C  0 1 N N N N N N 7.606  0.089  29.099 7.564   3.488  -0.941 C22  A1L79 6  
A1L79 C26  C7  C  0 1 N N S N N N 14.515 8.049  18.162 -6.498  0.773  0.643  C26  A1L79 7  
A1L79 C28  C8  C  0 1 N N N N N N 13.419 7.584  17.181 -7.032  2.005  -0.091 C28  A1L79 8  
A1L79 C01  C9  C  0 1 Y N N N N N 14.131 7.926  22.472 -2.648  -0.497 -0.534 C01  A1L79 9  
A1L79 C02  C10 C  0 1 Y N N N N N 13.625 7.044  21.556 -3.410  -1.219 0.373  C02  A1L79 10 
A1L79 C03  C11 C  0 1 Y N N N N N 13.242 5.790  21.973 -2.909  -2.392 0.917  C03  A1L79 11 
A1L79 C04  C12 C  0 1 Y N N N N N 13.378 5.376  23.273 -1.653  -2.839 0.555  C04  A1L79 12 
A1L79 C05  C13 C  0 1 Y N N N N N 13.876 6.245  24.194 -0.895  -2.117 -0.349 C05  A1L79 13 
A1L79 C06  C14 C  0 1 Y N N N N N 14.247 7.500  23.789 -1.392  -0.947 -0.893 C06  A1L79 14 
A1L79 C09  C15 C  0 1 Y N N N N N 12.810 4.324  26.591 2.080   -1.442 -0.368 C09  A1L79 15 
A1L79 C11  C16 C  0 1 N N N N N N 14.136 7.176  27.131 0.857   -3.010 -2.675 C11  A1L79 16 
A1L79 C12  C17 C  0 1 Y N N N N N 13.278 3.304  27.367 2.246   -1.085 0.957  C12  A1L79 17 
A1L79 C14  C18 C  0 1 Y N N N N N 11.112 2.288  27.516 3.970   0.455  0.324  C14  A1L79 18 
A1L79 C16  C19 C  0 1 Y N N N N N 11.469 4.333  26.283 2.865   -0.860 -1.347 C16  A1L79 19 
A1L79 C18  C20 C  0 1 N N N N N N 9.160  0.930  27.351 5.663   1.960  -0.399 C18  A1L79 20 
A1L79 C19  C21 C  0 1 N N N N N N 8.527  -0.314 27.972 6.643   2.986  0.173  C19  A1L79 21 
A1L79 C23  C22 C  0 1 N N N N N N 6.766  -1.101 29.504 8.623   4.418  -0.348 C23  A1L79 22 
A1L79 C25  C23 C  0 1 N N N N N N 14.116 8.381  19.586 -5.097  0.439  0.127  C25  A1L79 23 
A1L79 C29  C24 C  0 1 N N N N N N 13.526 8.374  15.874 -8.478  2.265  0.335  C29  A1L79 24 
A1L79 C30  C25 C  0 1 N N N N N N 13.365 7.585  14.556 -9.004  3.478  -0.388 C30  A1L79 25 
A1L79 C33  C26 C  0 1 N N N N N N 12.684 4.820  20.971 -3.734  -3.178 1.903  C33  A1L79 26 
A1L79 C34  C27 C  0 1 N N N N N N 13.039 1.196  28.695 3.366   0.255  2.750  C34  A1L79 27 
A1L79 C35  C28 C  0 1 N N N N N N 12.750 7.485  27.618 0.373   -1.754 -3.402 C35  A1L79 28 
A1L79 C36  C29 C  0 1 N N N N N N 12.035 7.956  26.372 0.502   -1.957 -4.913 C36  A1L79 29 
A1L79 C37  C30 C  0 1 N N N N N N 16.185 4.127  24.933 1.323   -4.046 1.551  C37  A1L79 30 
A1L79 C38  C31 C  0 1 N N N N N N 15.732 2.693  25.117 1.596   -5.360 2.284  C38  A1L79 31 
A1L79 O07  O1  O  0 1 N N N N N N 13.434 7.348  20.195 -4.646  -0.777 0.727  O07  A1L79 32 
A1L79 O17  O2  O  0 1 N N N N N N 10.305 1.261  28.022 4.895   1.391  0.664  O17  A1L79 33 
A1L79 O24  O3  O  0 1 N N N N N N 9.401  -1.251 28.470 5.916   4.086  0.721  O24  A1L79 34 
A1L79 O27  O4  O  0 1 N N N N N N 15.427 7.058  18.284 -6.437  1.044  2.045  O27  A1L79 35 
A1L79 O31  O5  O  0 1 N N N N N N 13.720 6.416  14.518 -8.295  4.074  -1.165 O31  A1L79 36 
A1L79 O32  O6  O  0 1 N N N N N N 12.920 8.120  13.516 -10.260 3.898  -0.170 O32  A1L79 37 
A1L79 SI08 SI1 SI 0 0 N N N N N N 14.073 5.665  26.004 0.803   -2.723 -0.835 SI08 A1L79 38 
A1L79 H102 H1  H  0 0 N N N N N N 16.539 5.731  26.306 2.096   -4.746 -0.334 H102 A1L79 39 
A1L79 H101 H2  H  0 0 N N N N N N 15.834 4.251  27.041 0.353   -5.021 -0.107 H101 A1L79 40 
A1L79 H151 H3  H  0 0 N N N N N N 9.575  3.352  26.529 4.418   0.545  -1.769 H151 A1L79 41 
A1L79 H202 H4  H  0 0 N N N N N N 8.472  -1.484 26.179 6.824   1.888  2.018  H202 A1L79 42 
A1L79 H201 H5  H  0 0 N N N N N N 7.053  -1.695 27.261 8.113   3.085  1.745  H201 A1L79 43 
A1L79 H213 H6  H  0 0 N N N N N N 6.458  -0.409 25.240 7.736   0.494  0.176  H213 A1L79 44 
A1L79 H211 H7  H  0 0 N N N N N N 6.301  0.593  26.723 9.033   1.686  -0.078 H211 A1L79 45 
A1L79 H212 H8  H  0 0 N N N N N N 7.720  0.805  25.641 8.955   0.767  1.444  H212 A1L79 46 
A1L79 H221 H9  H  0 0 N N N N N N 8.203  0.428  29.959 8.053   2.638  -1.419 H221 A1L79 47 
A1L79 H222 H10 H  0 0 N N N N N N 6.950  0.906  28.764 6.976   4.031  -1.681 H222 A1L79 48 
A1L79 H261 H11 H  0 0 N N N N N N 14.987 8.943  17.729 -7.162  -0.072 0.465  H261 A1L79 49 
A1L79 H282 H12 H  0 0 N N N N N N 13.547 6.512  16.971 -6.418  2.871  0.158  H282 A1L79 50 
A1L79 H281 H13 H  0 0 N N N N N N 12.430 7.754  17.631 -6.995  1.831  -1.166 H281 A1L79 51 
A1L79 H011 H14 H  0 0 N N N N N N 14.431 8.922  22.180 -3.038  0.415  -0.963 H011 A1L79 52 
A1L79 H041 H15 H  0 0 N N N N N N 13.094 4.375  23.562 -1.262  -3.752 0.979  H041 A1L79 53 
A1L79 H061 H16 H  0 0 N N N N N N 14.645 8.185  24.523 -0.799  -0.386 -1.599 H061 A1L79 54 
A1L79 H111 H17 H  0 0 N N N N N N 14.790 6.967  27.990 0.209   -3.849 -2.931 H111 A1L79 55 
A1L79 H112 H18 H  0 0 N N N N N N 14.530 8.037  26.571 1.879   -3.235 -2.978 H112 A1L79 56 
A1L79 H121 H19 H  0 0 N N N N N N 14.326 3.282  27.625 1.638   -1.547 1.721  H121 A1L79 57 
A1L79 H161 H20 H  0 0 N N N N N N 11.062 5.124  25.671 2.742   -1.151 -2.380 H161 A1L79 58 
A1L79 H181 H21 H  0 0 N N N N N N 8.449  1.767  27.410 4.996   2.451  -1.107 H181 A1L79 59 
A1L79 H182 H22 H  0 0 N N N N N N 9.402  0.727  26.297 6.217   1.172  -0.908 H182 A1L79 60 
A1L79 H231 H23 H  0 0 N N N N N N 6.093  -0.813 30.325 8.135   5.267  0.130  H231 A1L79 61 
A1L79 H233 H24 H  0 0 N N N N N N 6.170  -1.439 28.643 9.211   3.874  0.392  H233 A1L79 62 
A1L79 H232 H25 H  0 0 N N N N N N 7.424  -1.917 29.838 9.279   4.775  -1.141 H232 A1L79 63 
A1L79 H252 H26 H  0 0 N N N N N N 13.471 9.272  19.574 -5.128  0.319  -0.956 H252 A1L79 64 
A1L79 H251 H27 H  0 0 N N N N N N 15.025 8.595  20.167 -4.412  1.247  0.384  H251 A1L79 65 
A1L79 H292 H28 H  0 0 N N N N N N 12.747 9.150  15.892 -9.092  1.400  0.086  H292 A1L79 66 
A1L79 H291 H29 H  0 0 N N N N N N 14.517 8.850  15.855 -8.514  2.439  1.410  H291 A1L79 67 
A1L79 H331 H30 H  0 0 N N N N N N 13.505 4.237  20.528 -4.346  -3.904 1.367  H331 A1L79 68 
A1L79 H332 H31 H  0 0 N N N N N N 11.980 4.139  21.472 -3.073  -3.701 2.595  H332 A1L79 69 
A1L79 H333 H32 H  0 0 N N N N N N 12.158 5.373  20.179 -4.379  -2.499 2.460  H333 A1L79 70 
A1L79 H342 H33 H  0 0 N N N N N N 12.980 1.488  29.754 2.703   1.089  2.983  H342 A1L79 71 
A1L79 H341 H34 H  0 0 N N N N N N 12.477 0.263  28.540 3.122   -0.593 3.389  H341 A1L79 72 
A1L79 H343 H35 H  0 0 N N N N N N 14.092 1.040  28.416 4.400   0.554  2.921  H343 A1L79 73 
A1L79 H352 H36 H  0 0 N N N N N N 12.269 6.586  28.031 -0.670  -1.566 -3.148 H352 A1L79 74 
A1L79 H351 H37 H  0 0 N N N N N N 12.769 8.275  28.383 0.981   -0.902 -3.097 H351 A1L79 75 
A1L79 H363 H38 H  0 0 N N N N N N 10.995 8.212  26.620 0.157   -1.061 -5.430 H363 A1L79 76 
A1L79 H362 H39 H  0 0 N N N N N N 12.545 8.844  25.970 1.545   -2.145 -5.167 H362 A1L79 77 
A1L79 H361 H40 H  0 0 N N N N N N 12.045 7.155  25.619 -0.106  -2.809 -5.218 H361 A1L79 78 
A1L79 H372 H41 H  0 0 N N N N N N 15.690 4.561  24.052 2.155   -3.360 1.712  H372 A1L79 79 
A1L79 H371 H42 H  0 0 N N N N N N 17.276 4.155  24.792 0.405   -3.600 1.934  H371 A1L79 80 
A1L79 H383 H43 H  0 0 N N N N N N 15.998 2.106  24.225 0.764   -6.046 2.123  H383 A1L79 81 
A1L79 H381 H44 H  0 0 N N N N N N 16.227 2.263  26.000 2.514   -5.806 1.901  H381 A1L79 82 
A1L79 H382 H45 H  0 0 N N N N N N 14.642 2.669  25.259 1.705   -5.166 3.351  H382 A1L79 83 
A1L79 H241 H46 H  0 0 N N N N N N 8.912  -1.981 28.832 5.360   4.549  0.079  H241 A1L79 84 
A1L79 H271 H47 H  0 0 N N N N N N 15.726 6.795  17.422 -5.862  1.786  2.278  H271 A1L79 85 
A1L79 H1   H48 H  0 1 N N N N N N 12.928 7.488  12.806 -10.552 4.680  -0.657 H1   A1L79 86 
# 
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 
A1L79 C01  C02  DOUB Y N 1  
A1L79 C01  C06  SING Y N 2  
A1L79 C02  C03  SING Y N 3  
A1L79 C02  O07  SING N N 4  
A1L79 C03  C04  DOUB Y N 5  
A1L79 C03  C33  SING N N 6  
A1L79 C04  C05  SING Y N 7  
A1L79 C05  C06  DOUB Y N 8  
A1L79 C05  SI08 SING N N 9  
A1L79 O07  C25  SING N N 10 
A1L79 SI08 C09  SING N N 11 
A1L79 SI08 C10  SING N N 12 
A1L79 SI08 C11  SING N N 13 
A1L79 C09  C12  DOUB Y N 14 
A1L79 C09  C16  SING Y N 15 
A1L79 C10  C37  SING N N 16 
A1L79 C11  C35  SING N N 17 
A1L79 C12  C13  SING Y N 18 
A1L79 C13  C14  DOUB Y N 19 
A1L79 C13  C34  SING N N 20 
A1L79 C14  C15  SING Y N 21 
A1L79 C14  O17  SING N N 22 
A1L79 C15  C16  DOUB Y N 23 
A1L79 O17  C18  SING N N 24 
A1L79 C18  C19  SING N N 25 
A1L79 C19  C20  SING N N 26 
A1L79 C19  C22  SING N N 27 
A1L79 C19  O24  SING N N 28 
A1L79 C20  C21  SING N N 29 
A1L79 C22  C23  SING N N 30 
A1L79 C25  C26  SING N N 31 
A1L79 C26  O27  SING N N 32 
A1L79 C26  C28  SING N N 33 
A1L79 C28  C29  SING N N 34 
A1L79 C29  C30  SING N N 35 
A1L79 C30  O31  DOUB N N 36 
A1L79 C30  O32  SING N N 37 
A1L79 C35  C36  SING N N 38 
A1L79 C37  C38  SING N N 39 
A1L79 C10  H102 SING N N 40 
A1L79 C10  H101 SING N N 41 
A1L79 C15  H151 SING N N 42 
A1L79 C20  H202 SING N N 43 
A1L79 C20  H201 SING N N 44 
A1L79 C21  H213 SING N N 45 
A1L79 C21  H211 SING N N 46 
A1L79 C21  H212 SING N N 47 
A1L79 C22  H221 SING N N 48 
A1L79 C22  H222 SING N N 49 
A1L79 C26  H261 SING N N 50 
A1L79 C28  H282 SING N N 51 
A1L79 C28  H281 SING N N 52 
A1L79 C01  H011 SING N N 53 
A1L79 C04  H041 SING N N 54 
A1L79 C06  H061 SING N N 55 
A1L79 C11  H111 SING N N 56 
A1L79 C11  H112 SING N N 57 
A1L79 C12  H121 SING N N 58 
A1L79 C16  H161 SING N N 59 
A1L79 C18  H181 SING N N 60 
A1L79 C18  H182 SING N N 61 
A1L79 C23  H231 SING N N 62 
A1L79 C23  H233 SING N N 63 
A1L79 C23  H232 SING N N 64 
A1L79 C25  H252 SING N N 65 
A1L79 C25  H251 SING N N 66 
A1L79 C29  H292 SING N N 67 
A1L79 C29  H291 SING N N 68 
A1L79 C33  H331 SING N N 69 
A1L79 C33  H332 SING N N 70 
A1L79 C33  H333 SING N N 71 
A1L79 C34  H342 SING N N 72 
A1L79 C34  H341 SING N N 73 
A1L79 C34  H343 SING N N 74 
A1L79 C35  H352 SING N N 75 
A1L79 C35  H351 SING N N 76 
A1L79 C36  H363 SING N N 77 
A1L79 C36  H362 SING N N 78 
A1L79 C36  H361 SING N N 79 
A1L79 C37  H372 SING N N 80 
A1L79 C37  H371 SING N N 81 
A1L79 C38  H383 SING N N 82 
A1L79 C38  H381 SING N N 83 
A1L79 C38  H382 SING N N 84 
A1L79 O24  H241 SING N N 85 
A1L79 O27  H271 SING N N 86 
A1L79 O32  H1   SING N N 87 
# 
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 
A1L79 InChI            InChI                1.06  "InChI=1S/C31H48O6Si/c1-7-17-38(18-8-2,27-13-15-29(24(6)20-27)37-22-31(35,9-3)10-4)26-12-14-28(23(5)19-26)36-21-25(32)11-16-30(33)34/h12-15,19-20,25,32,35H,7-11,16-18,21-22H2,1-6H3,(H,33,34)/t25-/m0/s1" 
A1L79 InChIKey         InChI                1.06  WEFOCDOWLUCQPS-VWLOTQADSA-N                                                                                                                                                                                
A1L79 SMILES_CANONICAL CACTVS               3.385 "CCC[Si](CCC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1)c2ccc(OCC(O)(CC)CC)c(C)c2"                                                                                                                                  
A1L79 SMILES           CACTVS               3.385 "CCC[Si](CCC)(c1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2ccc(OCC(O)(CC)CC)c(C)c2"                                                                                                                                    
A1L79 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[Si](CCC)(c1ccc(c(c1)C)OC[C@H](CCC(=O)O)O)c2ccc(c(c2)C)OCC(CC)(CC)O"                                                                                                                                   
A1L79 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC[Si](CCC)(c1ccc(c(c1)C)OCC(CCC(=O)O)O)c2ccc(c(c2)C)OCC(CC)(CC)O"                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1L79 
_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]-dipropyl-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 
A1L79 "Create component" 2025-02-27 PDBJ 
A1L79 "Initial release"  2025-06-11 RCSB 
# 
