data_A1L7Y
# 
_chem_comp.id                                    A1L7Y 
_chem_comp.name                                  "(4~{S})-5-[2-chloranyl-4-[[3-chloranyl-4-(2-ethyl-2-oxidanyl-butoxy)phenyl]-dimethyl-silyl]phenoxy]-4-oxidanyl-pentanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H34 Cl2 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                        529.525 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L7Y 
_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        9M11 
_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 
A1L7Y C10  C1  C  0 1 Y N N N N N -17.716 20.669 25.918 3.441   0.099  1.599  C10  A1L7Y 1  
A1L7Y C13  C2  C  0 1 Y N N N N N -17.265 18.171 26.867 2.841   -1.702 -0.416 C13  A1L7Y 2  
A1L7Y C15  C3  C  0 1 N N N N N N -21.293 17.960 25.664 0.577   -3.370 2.800  C15  A1L7Y 3  
A1L7Y C20  C4  C  0 1 N N N N N N -18.408 14.985 16.963 -7.237  1.570  0.324  C20  A1L7Y 4  
A1L7Y C21  C5  C  0 1 N N N N N N -18.866 14.045 15.835 -8.438  2.198  -0.385 C21  A1L7Y 5  
A1L7Y C22  C6  C  0 1 N N N N N N -18.501 14.517 14.429 -9.198  3.065  0.587  C22  A1L7Y 6  
A1L7Y C24  C7  C  0 1 N N N N N N -14.056 22.834 27.985 6.953   2.056  -1.011 C24  A1L7Y 7  
A1L7Y C26  C8  C  0 1 N N N N N N -12.825 22.677 28.885 7.771   1.947  -2.300 C26  A1L7Y 8  
A1L7Y C28  C9  C  0 1 N N N N N N -12.266 24.016 29.288 8.931   2.943  -2.254 C28  A1L7Y 9  
A1L7Y C01  C10 C  0 1 Y N N N N N -18.452 16.820 21.595 -2.862  -0.938 0.817  C01  A1L7Y 10 
A1L7Y C02  C11 C  0 1 Y N N N N N -18.872 15.563 21.244 -3.250  -1.102 -0.504 C02  A1L7Y 11 
A1L7Y C03  C12 C  0 1 Y N N N N N -19.504 14.813 22.208 -2.444  -1.820 -1.378 C03  A1L7Y 12 
A1L7Y C04  C13 C  0 1 Y N N N N N -19.716 15.279 23.471 -1.257  -2.368 -0.929 C04  A1L7Y 13 
A1L7Y C05  C14 C  0 1 Y N N N N N -19.294 16.522 23.816 -0.873  -2.202 0.389  C05  A1L7Y 14 
A1L7Y C06  C15 C  0 1 Y N N N N N -18.672 17.289 22.869 -1.674  -1.488 1.260  C06  A1L7Y 15 
A1L7Y C08  C16 C  0 1 Y N N N N N -18.360 18.423 26.083 2.115   -1.711 0.760  C08  A1L7Y 16 
A1L7Y C09  C17 C  0 1 Y N N N N N -18.589 19.676 25.608 2.417   -0.815 1.769  C09  A1L7Y 17 
A1L7Y C11  C18 C  0 1 Y N N N N N -16.623 20.464 26.716 4.164   0.116  0.414  C11  A1L7Y 18 
A1L7Y C12  C19 C  0 1 Y N N N N N -16.396 19.197 27.200 3.861   -0.788 -0.593 C12  A1L7Y 19 
A1L7Y C14  C20 C  0 1 N N N N N N -19.588 15.707 26.778 1.106   -4.488 0.021  C14  A1L7Y 20 
A1L7Y C18  C21 C  0 1 N N N N N N -19.737 14.883 19.157 -5.197  0.162  0.011  C18  A1L7Y 21 
A1L7Y C19  C22 C  0 1 N N S N N N -19.624 15.466 17.754 -6.465  0.691  -0.661 C19  A1L7Y 22 
A1L7Y C23  C23 C  0 1 N N N N N N -14.827 21.522 27.919 5.869   0.977  -1.002 C23  A1L7Y 23 
A1L7Y C25  C24 C  0 1 N N N N N N -13.541 23.265 26.580 7.874   1.864  0.195  C25  A1L7Y 24 
A1L7Y C27  C25 C  0 1 N N N N N N -12.415 22.334 26.161 8.589   0.516  0.081  C27  A1L7Y 25 
A1L7Y O16  O1  O  0 1 N N N N N N -15.815 21.564 26.964 5.167   1.017  0.242  O16  A1L7Y 26 
A1L7Y O17  O2  O  0 1 N N N N N N -18.631 15.107 19.945 -4.418  -0.563 -0.943 O17  A1L7Y 27 
A1L7Y O29  O3  O  0 1 N N N N N N -14.858 23.797 28.494 6.342   3.346  -0.943 O29  A1L7Y 28 
A1L7Y O30  O4  O  0 1 N N N N N N -18.660 15.705 14.163 -8.818  3.169  1.729  O30  A1L7Y 29 
A1L7Y O33  O5  O  0 1 N N N N N N -18.054 13.721 13.591 -10.297 3.721  0.183  O33  A1L7Y 30 
A1L7Y O34  O6  O  0 1 N N N N N N -19.562 16.834 17.826 -7.285  -0.409 -1.062 O34  A1L7Y 31 
A1L7Y CL31 CL1 CL 0 0 N N N N N N -20.117 13.201 21.917 -2.927  -2.029 -3.033 CL31 A1L7Y 32 
A1L7Y CL32 CL2 CL 0 0 N N N N N N -18.047 22.242 25.254 3.816   1.229  2.863  CL32 A1L7Y 33 
A1L7Y SI07 SI1 SI 0 0 N N N N N N -19.615 17.145 25.577 0.731   -2.944 0.993  SI07 A1L7Y 34 
A1L7Y H131 H1  H  0 0 N N N N N N -17.079 17.170 27.226 2.603   -2.403 -1.202 H131 A1L7Y 35 
A1L7Y H152 H2  H  0 0 N N N N N N -21.474 18.320 26.688 -0.231  -4.090 2.936  H152 A1L7Y 36 
A1L7Y H153 H3  H  0 0 N N N N N N -21.324 18.810 24.966 1.513   -3.803 3.152  H153 A1L7Y 37 
A1L7Y H151 H4  H  0 0 N N N N N N -22.069 17.231 25.389 0.357   -2.467 3.369  H151 A1L7Y 38 
A1L7Y H201 H5  H  0 0 N N N N N N -17.887 15.851 16.529 -6.582  2.358  0.698  H201 A1L7Y 39 
A1L7Y H202 H6  H  0 0 N N N N N N -17.724 14.445 17.635 -7.585  0.961  1.159  H202 A1L7Y 40 
A1L7Y H212 H7  H  0 0 N N N N N N -18.402 13.061 15.998 -8.089  2.807  -1.219 H212 A1L7Y 41 
A1L7Y H211 H8  H  0 0 N N N N N N -19.960 13.948 15.892 -9.092  1.411  -0.758 H211 A1L7Y 42 
A1L7Y H261 H9  H  0 0 N N N N N N -13.112 22.122 29.790 8.164   0.935  -2.396 H261 A1L7Y 43 
A1L7Y H262 H10 H  0 0 N N N N N N -12.052 22.116 28.340 7.133   2.171  -3.155 H262 A1L7Y 44 
A1L7Y H281 H11 H  0 0 N N N N N N -11.386 23.868 29.931 8.538   3.955  -2.158 H281 A1L7Y 45 
A1L7Y H282 H12 H  0 0 N N N N N N -11.972 24.576 28.388 9.569   2.718  -1.399 H282 A1L7Y 46 
A1L7Y H283 H13 H  0 0 N N N N N N -13.032 24.582 29.839 9.514   2.865  -3.172 H283 A1L7Y 47 
A1L7Y H011 H14 H  0 0 N N N N N N -17.948 17.442 20.870 -3.485  -0.377 1.497  H011 A1L7Y 48 
A1L7Y H041 H15 H  0 0 N N N N N N -20.220 14.659 24.198 -0.630  -2.926 -1.608 H041 A1L7Y 49 
A1L7Y H061 H16 H  0 0 N N N N N N -18.346 18.286 23.128 -1.372  -1.359 2.289  H061 A1L7Y 50 
A1L7Y H091 H17 H  0 0 N N N N N N -19.453 19.879 24.993 1.854   -0.829 2.690  H091 A1L7Y 51 
A1L7Y H121 H18 H  0 0 N N N N N N -15.545 19.003 27.836 4.423   -0.777 -1.516 H121 A1L7Y 52 
A1L7Y H141 H19 H  0 0 N N N N N N -19.775 16.076 27.797 1.196   -4.239 -1.037 H141 A1L7Y 53 
A1L7Y H142 H20 H  0 0 N N N N N N -20.369 14.984 26.501 2.042   -4.921 0.373  H142 A1L7Y 54 
A1L7Y H143 H21 H  0 0 N N N N N N -18.604 15.217 26.741 0.299   -5.208 0.156  H143 A1L7Y 55 
A1L7Y H182 H22 H  0 0 N N N N N N -19.886 13.797 19.070 -4.613  0.999  0.396  H182 A1L7Y 56 
A1L7Y H181 H23 H  0 0 N N N N N N -20.611 15.334 19.650 -5.470  -0.499 0.834  H181 A1L7Y 57 
A1L7Y H191 H24 H  0 0 N N N N N N -20.523 15.166 17.196 -6.193  1.279  -1.538 H191 A1L7Y 58 
A1L7Y H231 H25 H  0 0 N N N N N N -15.286 21.328 28.900 5.170   1.156  -1.819 H231 A1L7Y 59 
A1L7Y H232 H26 H  0 0 N N N N N N -14.128 20.709 27.674 6.330   -0.003 -1.127 H232 A1L7Y 60 
A1L7Y H252 H27 H  0 0 N N N N N N -14.362 23.203 25.851 8.613   2.666  0.220  H252 A1L7Y 61 
A1L7Y H251 H28 H  0 0 N N N N N N -13.168 24.299 26.625 7.284   1.885  1.111  H251 A1L7Y 62 
A1L7Y H273 H29 H  0 0 N N N N N N -12.044 22.630 25.169 7.851   -0.283 0.023  H273 A1L7Y 63 
A1L7Y H271 H30 H  0 0 N N N N N N -11.596 22.397 26.893 9.206   0.507  -0.817 H271 A1L7Y 64 
A1L7Y H272 H31 H  0 0 N N N N N N -12.790 21.301 26.119 9.220   0.364  0.957  H272 A1L7Y 65 
A1L7Y H291 H32 H  0 0 N N N N N N -14.381 24.617 28.537 5.743   3.537  -1.678 H291 A1L7Y 66 
A1L7Y H1   H33 H  0 1 N N N N N N -17.878 14.181 12.779 -10.751 4.264  0.841  H1   A1L7Y 67 
A1L7Y H341 H34 H  0 0 N N N N N N -19.492 17.195 16.950 -7.565  -0.977 -0.331 H341 A1L7Y 68 
# 
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 
A1L7Y C01  C02  DOUB Y N 1  
A1L7Y C01  C06  SING Y N 2  
A1L7Y C02  C03  SING Y N 3  
A1L7Y C02  O17  SING N N 4  
A1L7Y C03  C04  DOUB Y N 5  
A1L7Y C03  CL31 SING N N 6  
A1L7Y C04  C05  SING Y N 7  
A1L7Y C05  C06  DOUB Y N 8  
A1L7Y C05  SI07 SING N N 9  
A1L7Y SI07 C08  SING N N 10 
A1L7Y SI07 C14  SING N N 11 
A1L7Y SI07 C15  SING N N 12 
A1L7Y C08  C09  DOUB Y N 13 
A1L7Y C08  C13  SING Y N 14 
A1L7Y C09  C10  SING Y N 15 
A1L7Y C10  C11  DOUB Y N 16 
A1L7Y C10  CL32 SING N N 17 
A1L7Y C11  C12  SING Y N 18 
A1L7Y C11  O16  SING N N 19 
A1L7Y C12  C13  DOUB Y N 20 
A1L7Y O16  C23  SING N N 21 
A1L7Y O17  C18  SING N N 22 
A1L7Y C18  C19  SING N N 23 
A1L7Y C19  C20  SING N N 24 
A1L7Y C19  O34  SING N N 25 
A1L7Y C20  C21  SING N N 26 
A1L7Y C21  C22  SING N N 27 
A1L7Y C22  O30  DOUB N N 28 
A1L7Y C22  O33  SING N N 29 
A1L7Y C23  C24  SING N N 30 
A1L7Y C24  C25  SING N N 31 
A1L7Y C24  C26  SING N N 32 
A1L7Y C24  O29  SING N N 33 
A1L7Y C25  C27  SING N N 34 
A1L7Y C26  C28  SING N N 35 
A1L7Y C13  H131 SING N N 36 
A1L7Y C15  H152 SING N N 37 
A1L7Y C15  H153 SING N N 38 
A1L7Y C15  H151 SING N N 39 
A1L7Y C20  H201 SING N N 40 
A1L7Y C20  H202 SING N N 41 
A1L7Y C21  H212 SING N N 42 
A1L7Y C21  H211 SING N N 43 
A1L7Y C26  H261 SING N N 44 
A1L7Y C26  H262 SING N N 45 
A1L7Y C28  H281 SING N N 46 
A1L7Y C28  H282 SING N N 47 
A1L7Y C28  H283 SING N N 48 
A1L7Y C01  H011 SING N N 49 
A1L7Y C04  H041 SING N N 50 
A1L7Y C06  H061 SING N N 51 
A1L7Y C09  H091 SING N N 52 
A1L7Y C12  H121 SING N N 53 
A1L7Y C14  H141 SING N N 54 
A1L7Y C14  H142 SING N N 55 
A1L7Y C14  H143 SING N N 56 
A1L7Y C18  H182 SING N N 57 
A1L7Y C18  H181 SING N N 58 
A1L7Y C19  H191 SING N N 59 
A1L7Y C23  H231 SING N N 60 
A1L7Y C23  H232 SING N N 61 
A1L7Y C25  H252 SING N N 62 
A1L7Y C25  H251 SING N N 63 
A1L7Y C27  H273 SING N N 64 
A1L7Y C27  H271 SING N N 65 
A1L7Y C27  H272 SING N N 66 
A1L7Y O29  H291 SING N N 67 
A1L7Y O33  H1   SING N N 68 
A1L7Y O34  H341 SING N N 69 
# 
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 
A1L7Y InChI            InChI                1.06  "InChI=1S/C25H34Cl2O6Si/c1-5-25(31,6-2)16-33-23-11-9-19(14-21(23)27)34(3,4)18-8-10-22(20(26)13-18)32-15-17(28)7-12-24(29)30/h8-11,13-14,17,28,31H,5-7,12,15-16H2,1-4H3,(H,29,30)/t17-/m0/s1" 
A1L7Y InChIKey         InChI                1.06  WUCFPULJDHVZFU-KRWDZBQOSA-N                                                                                                                                                                  
A1L7Y SMILES_CANONICAL CACTVS               3.385 "CCC(O)(CC)COc1ccc(cc1Cl)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)c(Cl)c2"                                                                                                                        
A1L7Y SMILES           CACTVS               3.385 "CCC(O)(CC)COc1ccc(cc1Cl)[Si](C)(C)c2ccc(OC[CH](O)CCC(O)=O)c(Cl)c2"                                                                                                                          
A1L7Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(cc1Cl)[Si](C)(C)c2ccc(c(c2)Cl)OC[C@H](CCC(=O)O)O)O"                                                                                                                         
A1L7Y SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(cc1Cl)[Si](C)(C)c2ccc(c(c2)Cl)OCC(CCC(=O)O)O)O"                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L7Y 
_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-[2-chloranyl-4-[[3-chloranyl-4-(2-ethyl-2-oxidanyl-butoxy)phenyl]-dimethyl-silyl]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 
A1L7Y "Create component" 2025-02-26 PDBJ 
A1L7Y "Initial release"  2025-06-11 RCSB 
# 
