data_A1L75
# 
_chem_comp.id                                    A1L75 
_chem_comp.name                                  "(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3,5-dimethyl-phenyl]-dimethyl-silyl]-2,6-dimethyl-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                     A1L75 
_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        9M17 
_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 
A1L75 C10  C1  C  0 1 Y N N N N N 11.076 2.894  27.433 3.384  -0.373 1.135  C10  A1L75 1  
A1L75 C13  C2  C  0 1 Y N N N N N 13.499 2.183  26.236 2.480  -1.377 -1.281 C13  A1L75 2  
A1L75 C15  C3  C  0 1 N N N N N N 14.438 6.196  27.059 1.135  -4.442 1.374  C15  A1L75 3  
A1L75 C20  C4  C  0 1 N N N N N N 13.367 8.092  17.607 -6.606 2.003  -0.021 C20  A1L75 4  
A1L75 C21  C5  C  0 1 N N N N N N 12.636 6.892  16.977 -8.096 2.337  -0.122 C21  A1L75 5  
A1L75 C22  C6  C  0 1 N N N N N N 13.588 6.122  16.032 -8.271 3.832  -0.205 C22  A1L75 6  
A1L75 C24  C7  C  0 1 N N N N N N 8.711  -0.946 27.499 6.878  2.231  -0.239 C24  A1L75 7  
A1L75 C26  C8  C  0 1 N N N N N N 7.971  -0.234 28.632 8.367  1.903  -0.369 C26  A1L75 8  
A1L75 C28  C9  C  0 1 N N N N N N 7.131  -1.253 29.412 9.182  3.196  -0.298 C28  A1L75 9  
A1L75 C01  C10 C  0 1 Y N N N N N 13.896 7.623  22.687 -2.835 -2.021 1.160  C01  A1L75 10 
A1L75 C02  C11 C  0 1 Y N N N N N 13.406 6.858  21.616 -3.499 -1.747 -0.027 C02  A1L75 11 
A1L75 C03  C12 C  0 1 Y N N N N N 13.196 5.492  21.772 -2.861 -1.958 -1.241 C03  A1L75 12 
A1L75 C04  C13 C  0 1 Y N N N N N 13.470 4.882  23.007 -1.567 -2.440 -1.265 C04  A1L75 13 
A1L75 C05  C14 C  0 1 Y N N N N N 13.948 5.651  24.077 -0.907 -2.712 -0.080 C05  A1L75 14 
A1L75 C06  C15 C  0 1 Y N N N N N 14.168 7.012  23.915 -1.541 -2.502 1.130  C06  A1L75 15 
A1L75 C08  C16 C  0 1 Y N N N N N 13.140 3.523  26.370 2.042  -1.930 -0.092 C08  A1L75 16 
A1L75 C09  C17 C  0 1 Y N N N N N 11.942 3.894  26.978 2.497  -1.432 1.114  C09  A1L75 17 
A1L75 C11  C18 C  0 1 Y N N N N N 11.425 1.558  27.285 3.817  0.191  -0.056 C11  A1L75 18 
A1L75 C12  C19 C  0 1 Y N N N N N 12.628 1.194  26.690 3.362  -0.314 -1.266 C12  A1L75 19 
A1L75 C14  C20 C  0 1 N N N N N N 16.032 3.995  25.632 1.102  -4.363 -1.667 C14  A1L75 20 
A1L75 C18  C21 C  0 1 N N N N N N 14.291 8.094  19.896 -4.937 0.146  0.038  C18  A1L75 21 
A1L75 C19  C22 C  0 1 N N S N N N 14.560 7.650  18.471 -6.428 0.486  0.063  C19  A1L75 22 
A1L75 C23  C23 C  0 1 N N N N N N 9.622  0.104  26.773 6.072  0.932  -0.185 C23  A1L75 23 
A1L75 C25  C24 C  0 1 N N N N N N 7.720  -1.544 26.479 6.642  3.031  1.044  C25  A1L75 24 
A1L75 C27  C25 C  0 1 N N N N N N 6.856  -0.455 25.823 7.181  2.246  2.241  C27  A1L75 25 
A1L75 C31  C26 C  0 1 N N N N N N 12.647 4.644  20.594 -3.580 -1.663 -2.532 C31  A1L75 26 
A1L75 C32  C27 C  0 1 N N N N N N 9.755  3.247  28.091 3.876  0.173  2.451  C32  A1L75 27 
A1L75 C35  C28 C  0 1 N N N N N N 14.141 9.127  22.550 -3.523 -1.787 2.480  C35  A1L75 28 
A1L75 C36  C29 C  0 1 N N N N N N 12.980 -0.294 26.547 3.830  0.296  -2.562 C36  A1L75 29 
A1L75 O16  O1  O  0 1 N N N N N N 10.537 0.541  27.755 4.684  1.237  -0.039 O16  A1L75 30 
A1L75 O17  O2  O  0 1 N N N N N N 13.134 7.461  20.381 -4.773 -1.274 -0.001 O17  A1L75 31 
A1L75 O29  O3  O  0 1 N N N N N N 9.520  -1.932 28.036 6.460  3.004  -1.366 O29  A1L75 32 
A1L75 O30  O4  O  0 1 N N N N N N 14.366 5.263  16.511 -7.304 4.556  -0.185 O30  A1L75 33 
A1L75 O33  O5  O  0 1 N N N N N N 13.566 6.338  14.796 -9.502 4.359  -0.300 O33  A1L75 34 
A1L75 O34  O6  O  0 1 N N N N N N 14.712 6.286  18.485 -7.006 0.005  1.278  O34  A1L75 35 
A1L75 SI07 SI1 SI 0 0 N N N N N N 14.357 4.851  25.766 0.843  -3.363 -0.116 SI07 A1L75 36 
A1L75 H131 H1  H  0 0 N N N N N N 14.443 1.914  25.785 2.122  -1.768 -2.222 H131 A1L75 37 
A1L75 H151 H2  H  0 0 N N N N N N 14.673 5.751  28.037 0.436  -5.278 1.360  H151 A1L75 38 
A1L75 H152 H3  H  0 0 N N N N N N 15.222 6.919  26.787 2.156  -4.822 1.353  H152 A1L75 39 
A1L75 H153 H4  H  0 0 N N N N N N 13.467 6.711  27.114 0.984  -3.857 2.281  H153 A1L75 40 
A1L75 H201 H5  H  0 0 N N N N N N 12.658 8.648  18.238 -6.089 2.382  -0.903 H201 A1L75 41 
A1L75 H202 H6  H  0 0 N N N N N N 13.734 8.747  16.803 -6.189 2.468  0.872  H202 A1L75 42 
A1L75 H211 H7  H  0 0 N N N N N N 12.292 6.217  17.774 -8.513 1.873  -1.015 H211 A1L75 43 
A1L75 H212 H8  H  0 0 N N N N N N 11.770 7.254  16.404 -8.613 1.959  0.760  H212 A1L75 44 
A1L75 H261 H9  H  0 0 N N N N N N 8.700  0.235  29.309 8.665  1.240  0.443  H261 A1L75 45 
A1L75 H262 H10 H  0 0 N N N N N N 7.312  0.539  28.211 8.548  1.411  -1.325 H262 A1L75 46 
A1L75 H281 H11 H  0 0 N N N N N N 6.598  -0.742 30.227 8.883  3.859  -1.110 H281 A1L75 47 
A1L75 H283 H12 H  0 0 N N N N N N 6.402  -1.722 28.735 9.000  3.688  0.658  H283 A1L75 48 
A1L75 H282 H13 H  0 0 N N N N N N 7.791  -2.026 29.833 10.242 2.963  -0.391 H282 A1L75 49 
A1L75 H041 H14 H  0 0 N N N N N N 13.312 3.821  23.132 -1.070 -2.604 -2.209 H041 A1L75 50 
A1L75 H061 H15 H  0 0 N N N N N N 14.549 7.599  24.737 -1.023 -2.716 2.054  H061 A1L75 51 
A1L75 H091 H16 H  0 0 N N N N N N 11.686 4.937  27.096 2.160  -1.872 2.042  H091 A1L75 52 
A1L75 H141 H17 H  0 0 N N N N N N 16.284 3.528  26.596 0.931  -3.732 -2.539 H141 A1L75 53 
A1L75 H143 H18 H  0 0 N N N N N N 15.987 3.222  24.851 2.123  -4.743 -1.688 H143 A1L75 54 
A1L75 H142 H19 H  0 0 N N N N N N 16.802 4.736  25.371 0.403  -5.199 -1.681 H142 A1L75 55 
A1L75 H182 H20 H  0 0 N N N N N N 14.147 9.184  19.918 -4.478 0.589  -0.846 H182 A1L75 56 
A1L75 H181 H21 H  0 0 N N N N N N 15.148 7.824  20.531 -4.458 0.542  0.933  H181 A1L75 57 
A1L75 H191 H22 H  0 0 N N N N N N 15.469 8.148  18.104 -6.923 0.015  -0.786 H191 A1L75 58 
A1L75 H231 H23 H  0 0 N N N N N N 9.020  0.947  26.404 6.225  0.370  -1.107 H231 A1L75 59 
A1L75 H232 H24 H  0 0 N N N N N N 10.154 -0.363 25.931 6.404  0.333  0.664  H232 A1L75 60 
A1L75 H252 H25 H  0 0 N N N N N N 8.287  -2.069 25.696 7.158  3.989  0.975  H252 A1L75 61 
A1L75 H251 H26 H  0 0 N N N N N N 7.062  -2.258 26.997 5.574  3.203  1.173  H251 A1L75 62 
A1L75 H273 H27 H  0 0 N N N N N N 6.164  -0.919 25.104 8.265  2.157  2.159  H273 A1L75 63 
A1L75 H271 H28 H  0 0 N N N N N N 6.280  0.072  26.598 6.929  2.770  3.163  H271 A1L75 64 
A1L75 H272 H29 H  0 0 N N N N N N 7.505  0.261  25.297 6.735  1.251  2.254  H272 A1L75 65 
A1L75 H311 H30 H  0 0 N N N N N N 13.487 4.253  20.000 -3.395 -0.628 -2.822 H311 A1L75 66 
A1L75 H312 H31 H  0 0 N N N N N N 12.056 3.805  20.990 -3.214 -2.330 -3.312 H312 A1L75 67 
A1L75 H313 H32 H  0 0 N N N N N N 12.008 5.273  19.956 -4.650 -1.816 -2.395 H313 A1L75 68 
A1L75 H322 H33 H  0 0 N N N N N N 8.969  3.314  27.324 3.258  1.021  2.746  H322 A1L75 69 
A1L75 H323 H34 H  0 0 N N N N N N 9.489  2.468  28.821 3.815  -0.604 3.212  H323 A1L75 70 
A1L75 H321 H35 H  0 0 N N N N N N 9.849  4.215  28.605 4.911  0.498  2.345  H321 A1L75 71 
A1L75 H351 H36 H  0 0 N N N N N N 13.228 9.674  22.827 -4.052 -2.691 2.780  H351 A1L75 72 
A1L75 H353 H37 H  0 0 N N N N N N 14.964 9.426  23.216 -2.781 -1.532 3.236  H353 A1L75 73 
A1L75 H352 H38 H  0 0 N N N N N N 14.408 9.362  21.509 -4.235 -0.967 2.379  H352 A1L75 74 
A1L75 H362 H39 H  0 0 N N N N N N 12.601 -0.670 25.585 4.734  -0.213 -2.897 H362 A1L75 75 
A1L75 H363 H40 H  0 0 N N N N N N 14.072 -0.417 26.584 3.051  0.189  -3.316 H363 A1L75 76 
A1L75 H361 H41 H  0 0 N N N N N N 12.519 -0.860 27.369 4.045  1.354  -2.409 H361 A1L75 77 
A1L75 H291 H42 H  0 0 N N N N N N 8.982  -2.577 28.480 6.581  2.558  -2.215 H291 A1L75 78 
A1L75 H1   H43 H  0 1 N N N N N N 14.195 5.772  14.364 -9.564 5.323  -0.351 H1   A1L75 79 
A1L75 H341 H44 H  0 0 N N N N N N 14.548 5.940  17.616 -6.614 0.384  2.077  H341 A1L75 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 
A1L75 C01  C02  DOUB Y N 1  
A1L75 C01  C06  SING Y N 2  
A1L75 C01  C35  SING N N 3  
A1L75 C02  C03  SING Y N 4  
A1L75 C02  O17  SING N N 5  
A1L75 C03  C04  DOUB Y N 6  
A1L75 C03  C31  SING N N 7  
A1L75 C04  C05  SING Y N 8  
A1L75 C05  C06  DOUB Y N 9  
A1L75 C05  SI07 SING N N 10 
A1L75 SI07 C08  SING N N 11 
A1L75 SI07 C14  SING N N 12 
A1L75 SI07 C15  SING N N 13 
A1L75 C08  C09  DOUB Y N 14 
A1L75 C08  C13  SING Y N 15 
A1L75 C09  C10  SING Y N 16 
A1L75 C10  C11  DOUB Y N 17 
A1L75 C10  C32  SING N N 18 
A1L75 C11  C12  SING Y N 19 
A1L75 C11  O16  SING N N 20 
A1L75 C12  C13  DOUB Y N 21 
A1L75 C12  C36  SING N N 22 
A1L75 O16  C23  SING N N 23 
A1L75 O17  C18  SING N N 24 
A1L75 C18  C19  SING N N 25 
A1L75 C19  C20  SING N N 26 
A1L75 C19  O34  SING N N 27 
A1L75 C20  C21  SING N N 28 
A1L75 C21  C22  SING N N 29 
A1L75 C22  O30  DOUB N N 30 
A1L75 C22  O33  SING N N 31 
A1L75 C23  C24  SING N N 32 
A1L75 C24  C25  SING N N 33 
A1L75 C24  C26  SING N N 34 
A1L75 C24  O29  SING N N 35 
A1L75 C25  C27  SING N N 36 
A1L75 C26  C28  SING N N 37 
A1L75 C13  H131 SING N N 38 
A1L75 C15  H151 SING N N 39 
A1L75 C15  H152 SING N N 40 
A1L75 C15  H153 SING N N 41 
A1L75 C20  H201 SING N N 42 
A1L75 C20  H202 SING N N 43 
A1L75 C21  H211 SING N N 44 
A1L75 C21  H212 SING N N 45 
A1L75 C26  H261 SING N N 46 
A1L75 C26  H262 SING N N 47 
A1L75 C28  H281 SING N N 48 
A1L75 C28  H283 SING N N 49 
A1L75 C28  H282 SING N N 50 
A1L75 C04  H041 SING N N 51 
A1L75 C06  H061 SING N N 52 
A1L75 C09  H091 SING N N 53 
A1L75 C14  H141 SING N N 54 
A1L75 C14  H143 SING N N 55 
A1L75 C14  H142 SING N N 56 
A1L75 C18  H182 SING N N 57 
A1L75 C18  H181 SING N N 58 
A1L75 C19  H191 SING N N 59 
A1L75 C23  H231 SING N N 60 
A1L75 C23  H232 SING N N 61 
A1L75 C25  H252 SING N N 62 
A1L75 C25  H251 SING N N 63 
A1L75 C27  H273 SING N N 64 
A1L75 C27  H271 SING N N 65 
A1L75 C27  H272 SING N N 66 
A1L75 C31  H311 SING N N 67 
A1L75 C31  H312 SING N N 68 
A1L75 C31  H313 SING N N 69 
A1L75 C32  H322 SING N N 70 
A1L75 C32  H323 SING N N 71 
A1L75 C32  H321 SING N N 72 
A1L75 C35  H351 SING N N 73 
A1L75 C35  H353 SING N N 74 
A1L75 C35  H352 SING N N 75 
A1L75 C36  H362 SING N N 76 
A1L75 C36  H363 SING N N 77 
A1L75 C36  H361 SING N N 78 
A1L75 O29  H291 SING N N 79 
A1L75 O33  H1   SING N N 80 
A1L75 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 
A1L75 InChI            InChI                1.06  "InChI=1S/C29H44O6Si/c1-9-29(33,10-2)18-35-28-21(5)15-25(16-22(28)6)36(7,8)24-13-19(3)27(20(4)14-24)34-17-23(30)11-12-26(31)32/h13-16,23,30,33H,9-12,17-18H2,1-8H3,(H,31,32)" 
A1L75 InChIKey         InChI                1.06  NBCWQJGLMDGMMV-UHFFFAOYSA-N                                                                                                                                                   
A1L75 SMILES_CANONICAL CACTVS               3.385 "CCC(O)(CC)COc1c(C)cc(cc1C)[Si](C)(C)c2cc(C)c(OC[C@@H](O)CCC(O)=O)c(C)c2"                                                                                                     
A1L75 SMILES           CACTVS               3.385 "CCC(O)(CC)COc1c(C)cc(cc1C)[Si](C)(C)c2cc(C)c(OC[CH](O)CCC(O)=O)c(C)c2"                                                                                                       
A1L75 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1c(cc(cc1C)[Si](C)(C)c2cc(c(c(c2)C)OC[C@H](CCC(=O)O)O)C)C)O"                                                                                                      
A1L75 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1c(cc(cc1C)[Si](C)(C)c2cc(c(c(c2)C)OCC(CCC(=O)O)O)C)C)O"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1L75 
_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)-3,5-dimethyl-phenyl]-dimethyl-silyl]-2,6-dimethyl-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 
A1L75 "Create component" 2025-02-27 PDBJ 
A1L75 "Initial release"  2025-06-11 RCSB 
# 
