data_A1L74
# 
_chem_comp.id                                    A1L74 
_chem_comp.name                                  "(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-2,3-dimethyl-phenyl]-dimethyl-silyl]-2,3-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                     A1L74 
_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        9M16 
_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 
A1L74 C10  C1  C  0 1 Y N N N N N 12.618 2.079  26.495 3.440   0.340  -1.566 C10  A1L74 1  
A1L74 C13  C2  C  0 1 Y N N N N N 11.633 4.630  27.034 2.933   1.406  0.938  C13  A1L74 2  
A1L74 C15  C3  C  0 1 N N N N N N 12.929 7.511  26.656 0.418   3.912  -1.387 C15  A1L74 3  
A1L74 C20  C4  C  0 1 N N N N N N 13.603 8.515  16.751 -7.717  -0.905 -0.472 C20  A1L74 4  
A1L74 C21  C5  C  0 1 N N N N N N 14.379 8.635  15.417 -8.826  -1.915 -0.171 C21  A1L74 5  
A1L74 C22  C6  C  0 1 N N N N N N 13.586 7.958  14.293 -9.953  -1.732 -1.156 C22  A1L74 6  
A1L74 C24  C7  C  0 1 N N N N N N 8.787  -0.285 28.159 7.271   -2.030 0.069  C24  A1L74 7  
A1L74 C26  C8  C  0 1 N N N N N N 8.349  -0.796 26.771 8.234   -2.192 1.247  C26  A1L74 8  
A1L74 C28  C9  C  0 1 N N N N N N 7.521  0.237  26.008 9.434   -3.037 0.813  C28  A1L74 9  
A1L74 C01  C10 C  0 1 Y N N N N N 13.469 5.278  21.798 -3.151  1.271  -0.195 C01  A1L74 10 
A1L74 C02  C11 C  0 1 Y N N N N N 14.085 6.315  21.157 -3.181  0.318  0.812  C02  A1L74 11 
A1L74 C03  C12 C  0 1 Y N N N N N 14.697 7.284  21.913 -2.065  0.122  1.612  C03  A1L74 12 
A1L74 C04  C13 C  0 1 Y N N N N N 14.642 7.247  23.299 -0.927  0.876  1.405  C04  A1L74 13 
A1L74 C05  C14 C  0 1 Y N N N N N 13.989 6.196  23.981 -0.899  1.826  0.401  C05  A1L74 14 
A1L74 C06  C15 C  0 1 Y N N N N N 13.412 5.229  23.202 -2.010  2.024  -0.398 C06  A1L74 15 
A1L74 C08  C16 C  0 1 Y N N N N N 12.899 4.497  26.422 2.103   1.709  -0.126 C08  A1L74 16 
A1L74 C09  C17 C  0 1 Y N N N N N 13.390 3.220  26.160 2.360   1.181  -1.378 C09  A1L74 17 
A1L74 C11  C18 C  0 1 Y N N N N N 11.376 2.229  27.111 4.267   0.026  -0.498 C11  A1L74 18 
A1L74 C12  C19 C  0 1 Y N N N N N 10.875 3.516  27.385 4.011   0.562  0.756  C12  A1L74 19 
A1L74 C14  C20 C  0 1 N N N N N N 15.600 5.971  26.804 0.945   3.928  1.610  C14  A1L74 20 
A1L74 C18  C21 C  0 1 N N N N N N 13.483 7.306  18.919 -5.413  -0.167 0.151  C18  A1L74 21 
A1L74 C19  C22 C  0 1 N N S N N N 14.138 7.313  17.556 -6.574  -1.090 0.527  C19  A1L74 22 
A1L74 C23  C23 C  0 1 N N N N N N 9.465  1.147  28.062 6.136   -1.084 0.465  C23  A1L74 23 
A1L74 C25  C24 C  0 1 N N N N N N 7.549  -0.184 29.075 8.024   -1.449 -1.129 C25  A1L74 24 
A1L74 C27  C25 C  0 1 N N N N N N 6.844  -1.498 29.192 8.705   -0.142 -0.719 C27  A1L74 25 
A1L74 C31  C26 C  0 1 N N N N N N 15.336 8.334  21.080 -2.095  -0.914 2.707  C31  A1L74 26 
A1L74 C32  C27 C  0 1 N N N N N N 13.123 0.697  26.217 3.715   -0.241 -2.929 C32  A1L74 27 
A1L74 C35  C28 C  0 1 N N N N N N 15.278 8.309  24.189 0.286   0.664  2.275  C35  A1L74 28 
A1L74 C36  C29 C  0 1 N N N N N N 14.768 3.047  25.482 1.461   1.522  -2.538 C36  A1L74 29 
A1L74 O16  O1  O  0 1 N N N N N N 10.669 1.072  27.410 5.327   -0.805 -0.679 O16  A1L74 30 
A1L74 O17  O2  O  0 1 N N N N N N 14.195 6.377  19.716 -4.302  -0.424 1.013  O17  A1L74 31 
A1L74 O29  O3  O  0 1 N N N N N N 9.689  -1.220 28.654 6.728   -3.305 -0.281 O29  A1L74 32 
A1L74 O30  O4  O  0 1 N N N N N N 13.382 6.739  14.365 -9.876  -0.881 -2.010 O30  A1L74 33 
A1L74 O33  O5  O  0 1 N N N N N N 13.184 8.626  13.345 -11.041 -2.514 -1.083 O33  A1L74 34 
A1L74 O34  O6  O  0 1 N N N N N N 13.887 6.142  16.883 -7.033  -0.768 1.842  O34  A1L74 35 
A1L74 SI07 SI1 SI 0 0 N N N N N N 13.906 6.078  25.953 0.642   2.845  0.124  SI07 A1L74 36 
A1L74 H131 H1  H  0 0 N N N N N N 11.244 5.618  27.234 2.731   1.820  1.914  H131 A1L74 37 
A1L74 H151 H2  H  0 0 N N N N N N 12.894 7.429  27.752 -0.397  4.615  -1.217 H151 A1L74 38 
A1L74 H152 H3  H  0 0 N N N N N N 13.413 8.458  26.375 1.339   4.462  -1.583 H152 A1L74 39 
A1L74 H153 H4  H  0 0 N N N N N N 11.905 7.489  26.254 0.182   3.282  -2.244 H153 A1L74 40 
A1L74 H202 H5  H  0 0 N N N N N N 12.534 8.367  16.540 -7.345  -1.065 -1.484 H202 A1L74 41 
A1L74 H201 H6  H  0 0 N N N N N N 13.737 9.436  17.337 -8.114  0.107  -0.386 H201 A1L74 42 
A1L74 H212 H7  H  0 0 N N N N N N 14.524 9.698  15.173 -8.430  -2.926 -0.257 H212 A1L74 43 
A1L74 H211 H8  H  0 0 N N N N N N 15.359 8.145  15.519 -9.199  -1.755 0.841  H211 A1L74 44 
A1L74 H262 H9  H  0 0 N N N N N N 9.247  -1.034 26.182 8.580   -1.211 1.572  H262 A1L74 45 
A1L74 H261 H10 H  0 0 N N N N N N 7.745  -1.706 26.903 7.721   -2.687 2.071  H261 A1L74 46 
A1L74 H283 H11 H  0 0 N N N N N N 7.234  -0.173 25.029 9.088   -4.019 0.488  H283 A1L74 47 
A1L74 H281 H12 H  0 0 N N N N N N 6.615  0.479  26.584 9.947   -2.542 -0.011 H281 A1L74 48 
A1L74 H282 H13 H  0 0 N N N N N N 8.117  1.150  25.863 10.120  -3.153 1.652  H282 A1L74 49 
A1L74 H011 H14 H  0 0 N N N N N N 13.020 4.485  21.219 -4.016  1.423  -0.823 H011 A1L74 50 
A1L74 H061 H15 H  0 0 N N N N N N 12.899 4.407  23.679 -1.985  2.767  -1.181 H061 A1L74 51 
A1L74 H121 H16 H  0 0 N N N N N N 9.914  3.638  27.862 4.654   0.319  1.589  H121 A1L74 52 
A1L74 H141 H17 H  0 0 N N N N N N 15.460 5.909  27.893 1.225   3.308  2.461  H141 A1L74 53 
A1L74 H143 H18 H  0 0 N N N N N N 16.132 5.075  26.451 1.752   4.628  1.390  H143 A1L74 54 
A1L74 H142 H19 H  0 0 N N N N N N 16.190 6.867  26.561 0.037   4.483  1.846  H142 A1L74 55 
A1L74 H182 H20 H  0 0 N N N N N N 12.430 6.999  18.831 -5.121  -0.353 -0.882 H182 A1L74 56 
A1L74 H181 H21 H  0 0 N N N N N N 13.536 8.308  19.369 -5.725  0.872  0.260  H181 A1L74 57 
A1L74 H191 H22 H  0 0 N N N N N N 15.221 7.450  17.692 -6.236  -2.126 0.505  H191 A1L74 58 
A1L74 H231 H23 H  0 0 N N N N N N 9.628  1.538  29.077 5.525   -1.553 1.237  H231 A1L74 59 
A1L74 H232 H24 H  0 0 N N N N N N 8.798  1.825  27.510 6.556   -0.154 0.849  H232 A1L74 60 
A1L74 H251 H25 H  0 0 N N N N N N 7.871  0.139  30.076 8.778   -2.162 -1.464 H251 A1L74 61 
A1L74 H252 H26 H  0 0 N N N N N N 6.854  0.558  28.656 7.322   -1.255 -1.940 H252 A1L74 62 
A1L74 H271 H27 H  0 0 N N N N N N 5.970  -1.388 29.850 9.169   0.316  -1.593 H271 A1L74 63 
A1L74 H272 H28 H  0 0 N N N N N N 6.514  -1.827 28.196 7.963   0.539  -0.303 H272 A1L74 64 
A1L74 H273 H29 H  0 0 N N N N N N 7.530  -2.246 29.616 9.469   -0.350 0.031  H273 A1L74 65 
A1L74 H311 H30 H  0 0 N N N N N N 14.608 9.133  20.875 -1.753  -1.870 2.312  H311 A1L74 66 
A1L74 H313 H31 H  0 0 N N N N N N 16.199 8.753  21.618 -1.439  -0.602 3.520  H313 A1L74 67 
A1L74 H312 H32 H  0 0 N N N N N N 15.674 7.893  20.131 -3.113  -1.018 3.081  H312 A1L74 68 
A1L74 H322 H33 H  0 0 N N N N N N 13.699 0.336  27.082 3.187   -1.188 -3.034 H322 A1L74 69 
A1L74 H321 H34 H  0 0 N N N N N N 12.271 0.025  26.037 3.372   0.454  -3.696 H321 A1L74 70 
A1L74 H323 H35 H  0 0 N N N N N N 13.770 0.715  25.328 4.786   -0.408 -3.043 H323 A1L74 71 
A1L74 H351 H36 H  0 0 N N N N N N 14.548 9.107  24.387 0.891   -0.144 1.863  H351 A1L74 72 
A1L74 H353 H37 H  0 0 N N N N N N 15.588 7.852  25.140 0.875   1.580  2.307  H353 A1L74 73 
A1L74 H352 H38 H  0 0 N N N N N N 16.157 8.734  23.682 -0.032  0.400  3.284  H352 A1L74 74 
A1L74 H362 H39 H  0 0 N N N N N N 15.551 2.981  26.252 1.803   2.447  -3.003 H362 A1L74 75 
A1L74 H361 H40 H  0 0 N N N N N N 14.767 2.126  24.880 1.489   0.715  -3.270 H361 A1L74 76 
A1L74 H363 H41 H  0 0 N N N N N N 14.967 3.911  24.830 0.439   1.652  -2.180 H363 A1L74 77 
A1L74 H291 H42 H  0 0 N N N N N N 9.268  -2.070 28.706 6.236   -3.733 0.433  H291 A1L74 78 
A1L74 H1   H43 H  0 1 N N N N N N 12.725 8.063  12.733 -11.737 -2.359 -1.736 H1   A1L74 79 
A1L74 H341 H44 H  0 0 N N N N N N 13.702 6.334  15.971 -7.349  0.141  1.936  H341 A1L74 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 
A1L74 C01  C02  DOUB Y N 1  
A1L74 C01  C06  SING Y N 2  
A1L74 C02  C03  SING Y N 3  
A1L74 C02  O17  SING N N 4  
A1L74 C03  C04  DOUB Y N 5  
A1L74 C03  C31  SING N N 6  
A1L74 C04  C05  SING Y N 7  
A1L74 C04  C35  SING N N 8  
A1L74 C05  C06  DOUB Y N 9  
A1L74 C05  SI07 SING N N 10 
A1L74 SI07 C08  SING N N 11 
A1L74 SI07 C14  SING N N 12 
A1L74 SI07 C15  SING N N 13 
A1L74 C08  C09  DOUB Y N 14 
A1L74 C08  C13  SING Y N 15 
A1L74 C09  C10  SING Y N 16 
A1L74 C09  C36  SING N N 17 
A1L74 C10  C11  DOUB Y N 18 
A1L74 C10  C32  SING N N 19 
A1L74 C11  C12  SING Y N 20 
A1L74 C11  O16  SING N N 21 
A1L74 C12  C13  DOUB Y N 22 
A1L74 O16  C23  SING N N 23 
A1L74 O17  C18  SING N N 24 
A1L74 C18  C19  SING N N 25 
A1L74 C19  C20  SING N N 26 
A1L74 C19  O34  SING N N 27 
A1L74 C20  C21  SING N N 28 
A1L74 C21  C22  SING N N 29 
A1L74 C22  O30  DOUB N N 30 
A1L74 C22  O33  SING N N 31 
A1L74 C23  C24  SING N N 32 
A1L74 C24  C25  SING N N 33 
A1L74 C24  C26  SING N N 34 
A1L74 C24  O29  SING N N 35 
A1L74 C25  C27  SING N N 36 
A1L74 C26  C28  SING N N 37 
A1L74 C13  H131 SING N N 38 
A1L74 C15  H151 SING N N 39 
A1L74 C15  H152 SING N N 40 
A1L74 C15  H153 SING N N 41 
A1L74 C20  H202 SING N N 42 
A1L74 C20  H201 SING N N 43 
A1L74 C21  H212 SING N N 44 
A1L74 C21  H211 SING N N 45 
A1L74 C26  H262 SING N N 46 
A1L74 C26  H261 SING N N 47 
A1L74 C28  H283 SING N N 48 
A1L74 C28  H281 SING N N 49 
A1L74 C28  H282 SING N N 50 
A1L74 C01  H011 SING N N 51 
A1L74 C06  H061 SING N N 52 
A1L74 C12  H121 SING N N 53 
A1L74 C14  H141 SING N N 54 
A1L74 C14  H143 SING N N 55 
A1L74 C14  H142 SING N N 56 
A1L74 C18  H182 SING N N 57 
A1L74 C18  H181 SING N N 58 
A1L74 C19  H191 SING N N 59 
A1L74 C23  H231 SING N N 60 
A1L74 C23  H232 SING N N 61 
A1L74 C25  H251 SING N N 62 
A1L74 C25  H252 SING N N 63 
A1L74 C27  H271 SING N N 64 
A1L74 C27  H272 SING N N 65 
A1L74 C27  H273 SING N N 66 
A1L74 C31  H311 SING N N 67 
A1L74 C31  H313 SING N N 68 
A1L74 C31  H312 SING N N 69 
A1L74 C32  H322 SING N N 70 
A1L74 C32  H321 SING N N 71 
A1L74 C32  H323 SING N N 72 
A1L74 C35  H351 SING N N 73 
A1L74 C35  H353 SING N N 74 
A1L74 C35  H352 SING N N 75 
A1L74 C36  H362 SING N N 76 
A1L74 C36  H361 SING N N 77 
A1L74 C36  H363 SING N N 78 
A1L74 O29  H291 SING N N 79 
A1L74 O33  H1   SING N N 80 
A1L74 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 
A1L74 InChI            InChI                1.06  "InChI=1S/C29H44O6Si/c1-9-29(33,10-2)18-35-25-13-15-27(22(6)20(25)4)36(7,8)26-14-12-24(19(3)21(26)5)34-17-23(30)11-16-28(31)32/h12-15,23,30,33H,9-11,16-18H2,1-8H3,(H,31,32)/t23-/m1/s1" 
A1L74 InChIKey         InChI                1.06  OUTAWAKGHUBDDX-HSZRJFAPSA-N                                                                                                                                                              
A1L74 SMILES_CANONICAL CACTVS               3.385 "CCC(O)(CC)COc1ccc(c(C)c1C)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2C"                                                                                                                  
A1L74 SMILES           CACTVS               3.385 "CCC(O)(CC)COc1ccc(c(C)c1C)[Si](C)(C)c2ccc(OC[CH](O)CCC(O)=O)c(C)c2C"                                                                                                                    
A1L74 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(c(c1C)C)[Si](C)(C)c2ccc(c(c2C)C)OC[C@H](CCC(=O)O)O)O"                                                                                                                   
A1L74 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(c(c1C)C)[Si](C)(C)c2ccc(c(c2C)C)OCC(CCC(=O)O)O)O"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1L74 
_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)-2,3-dimethyl-phenyl]-dimethyl-silyl]-2,3-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 
A1L74 "Create component" 2025-02-27 PDBJ 
A1L74 "Initial release"  2025-06-11 RCSB 
# 
