data_A1L70
# 
_chem_comp.id                                    A1L70 
_chem_comp.name                                  "(4~{S})-5-[4-[[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 H36 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                        460.635 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L70 
_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        9M13 
_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 
A1L70 C10  C1  C  0 1 N N N N N N 9.894  7.775  14.576 1.118   4.792  -0.234 C10  A1L70 1  
A1L70 C13  C2  C  0 1 Y N N N N N 7.074  4.458  12.875 3.916   1.224  -1.287 C13  A1L70 2  
A1L70 C15  C3  C  0 1 Y N N N N N 8.822  2.808  12.745 3.672   0.183  0.864  C15  A1L70 3  
A1L70 C20  C4  C  0 1 N N N N N N 2.930  1.451  12.157 8.004   -1.528 -0.575 C20  A1L70 4  
A1L70 C21  C5  C  0 1 N N N N N N 2.114  0.157  12.072 8.494   -0.759 0.654  C21  A1L70 5  
A1L70 C22  C6  C  0 1 N N N N N N 4.811  0.548  10.748 7.265   -3.389 0.920  C22  A1L70 6  
A1L70 C26  C7  C  0 1 N N S N N N 15.419 9.480  7.688  -6.346  -0.553 -0.793 C26  A1L70 7  
A1L70 C28  C8  C  0 1 N N N N N N 14.833 9.388  6.275  -7.149  -1.319 0.260  C28  A1L70 8  
A1L70 C01  C9  C  0 1 Y N N N N N 12.631 8.947  10.899 -2.448  2.121  -1.585 C01  A1L70 9  
A1L70 C02  C10 C  0 1 Y N N N N N 12.703 8.192  9.739  -3.175  1.321  -0.715 C02  A1L70 10 
A1L70 C03  C11 C  0 1 Y N N N N N 12.160 6.913  9.711  -2.696  1.077  0.563  C03  A1L70 11 
A1L70 C04  C12 C  0 1 Y N N N N N 11.546 6.369  10.826 -1.496  1.630  0.968  C04  A1L70 12 
A1L70 C05  C13 C  0 1 Y N N N N N 11.468 7.133  11.984 -0.773  2.427  0.099  C05  A1L70 13 
A1L70 C06  C14 C  0 1 Y N N N N N 12.008 8.413  12.021 -1.249  2.672  -1.176 C06  A1L70 14 
A1L70 C09  C15 C  0 1 Y N N N N N 9.368  5.099  13.179 2.244   2.002  0.241  C09  A1L70 15 
A1L70 C11  C16 C  0 1 N N N N N N 12.083 5.607  14.514 0.804   3.470  2.488  C11  A1L70 16 
A1L70 C12  C17 C  0 1 Y N N N N N 8.022  5.444  13.123 2.883   2.089  -0.982 C12  A1L70 17 
A1L70 C14  C18 C  0 1 Y N N N N N 7.476  3.142  12.685 4.311   0.266  -0.365 C14  A1L70 18 
A1L70 C16  C19 C  0 1 Y N N N N N 9.766  3.788  12.996 2.644   1.055  1.166  C16  A1L70 19 
A1L70 C18  C20 C  0 1 N N N N N N 5.206  2.428  12.418 5.676   -1.552 0.333  C18  A1L70 20 
A1L70 C19  C21 C  0 1 N N N N N N 4.432  1.145  12.106 6.825   -2.421 -0.181 C19  A1L70 21 
A1L70 C23  C22 C  0 1 N N N N N N 4.369  1.423  9.574  8.493   -4.171 0.451  C23  A1L70 22 
A1L70 C25  C23 C  0 1 N N N N N N 14.333 9.635  8.764  -5.049  -0.034 -0.167 C25  A1L70 23 
A1L70 C29  C24 C  0 1 N N N N N N 15.806 10.055 5.294  -8.500  -1.731 -0.329 C29  A1L70 24 
A1L70 C30  C25 C  0 1 N N N N N N 16.280 9.104  4.186  -9.291  -2.486 0.707  C30  A1L70 25 
A1L70 O07  O1  O  0 1 N N N N N N 13.319 8.685  8.580  -4.355  0.779  -1.115 O07  A1L70 26 
A1L70 O17  O2  O  0 1 N N N N N N 6.569  2.104  12.428 5.323   -0.591 -0.664 O17  A1L70 27 
A1L70 O24  O3  O  0 1 N N N N N N 4.771  0.205  13.091 6.388   -3.163 -1.321 O24  A1L70 28 
A1L70 O27  O4  O  0 1 N N N N N N 16.143 8.317  7.940  -6.034  -1.425 -1.882 O27  A1L70 29 
A1L70 O31  O5  O  0 1 N N N N N N 16.608 9.561  3.056  -8.823  -2.675 1.805  O31  A1L70 30 
A1L70 O32  O6  O  0 1 N N N N N N 16.353 7.865  4.382  -10.516 -2.947 0.412  O32  A1L70 31 
A1L70 SI08 SI1 SI 0 0 N N N N N N 10.683 6.407  13.533 0.848   3.174  0.649  SI08 A1L70 32 
A1L70 H101 H1  H  0 0 N N N N N N 9.440  7.335  15.476 0.303   5.476  0.005  H101 A1L70 33 
A1L70 H103 H2  H  0 0 N N N N N N 10.665 8.501  14.872 2.064   5.228  0.087  H103 A1L70 34 
A1L70 H102 H3  H  0 0 N N N N N N 9.118  8.284  13.986 1.144   4.619  -1.310 H102 A1L70 35 
A1L70 H131 H4  H  0 0 N N N N N N 6.026  4.715  12.830 4.412   1.290  -2.244 H131 A1L70 36 
A1L70 H151 H5  H  0 0 N N N N N N 9.132  1.784  12.596 3.983   -0.556 1.587  H151 A1L70 37 
A1L70 H201 H6  H  0 0 N N N N N N 2.697  1.964  13.102 7.684   -0.823 -1.342 H201 A1L70 38 
A1L70 H202 H7  H  0 0 N N N N N N 2.665  2.102  11.311 8.813   -2.146 -0.964 H202 A1L70 39 
A1L70 H211 H8  H  0 0 N N N N N N 1.041  0.396  12.110 7.696   -0.113 1.020  H211 A1L70 40 
A1L70 H212 H9  H  0 0 N N N N N N 2.341  -0.358 11.127 8.777   -1.464 1.435  H212 A1L70 41 
A1L70 H213 H10 H  0 0 N N N N N N 2.374  -0.496 12.918 9.357   -0.152 0.382  H213 A1L70 42 
A1L70 H221 H11 H  0 0 N N N N N N 5.904  0.431  10.708 7.514   -2.826 1.820  H221 A1L70 43 
A1L70 H222 H12 H  0 0 N N N N N N 4.333  -0.438 10.651 6.453   -4.083 1.138  H222 A1L70 44 
A1L70 H261 H13 H  0 0 N N N N N N 16.079 10.359 7.733  -6.935  0.288  -1.158 H261 A1L70 45 
A1L70 H282 H14 H  0 0 N N N N N N 14.696 8.332  5.999  -6.597  -2.210 0.561  H282 A1L70 46 
A1L70 H281 H15 H  0 0 N N N N N N 13.862 9.905  6.243  -7.311  -0.682 1.129  H281 A1L70 47 
A1L70 H011 H16 H  0 0 N N N N N N 13.055 9.940  10.931 -2.817  2.309  -2.582 H011 A1L70 48 
A1L70 H031 H17 H  0 0 N N N N N N 12.218 6.333  8.802  -3.260  0.455  1.242  H031 A1L70 49 
A1L70 H041 H18 H  0 0 N N N N N N 11.136 5.370  10.796 -1.123  1.440  1.963  H041 A1L70 50 
A1L70 H061 H19 H  0 0 N N N N N N 11.943 8.997  12.927 -0.683  3.295  -1.852 H061 A1L70 51 
A1L70 H111 H20 H  0 0 N N N N N N 11.679 5.164  15.436 0.646   2.523  3.004  H111 A1L70 52 
A1L70 H112 H21 H  0 0 N N N N N N 12.554 4.821  13.906 1.750   3.905  2.809  H112 A1L70 53 
A1L70 H113 H22 H  0 0 N N N N N N 12.832 6.370  14.772 -0.011  4.154  2.726  H113 A1L70 54 
A1L70 H121 H23 H  0 0 N N N N N N 7.716  6.469  13.271 2.576   2.836  -1.700 H121 A1L70 55 
A1L70 H161 H24 H  0 0 N N N N N N 10.813 3.529  13.049 2.151   0.997  2.125  H161 A1L70 56 
A1L70 H181 H25 H  0 0 N N N N N N 4.905  2.819  13.401 4.814   -2.182 0.553  H181 A1L70 57 
A1L70 H182 H26 H  0 0 N N N N N N 5.005  3.185  11.646 5.989   -1.035 1.240  H182 A1L70 58 
A1L70 H232 H27 H  0 0 N N N N N N 4.667  0.946  8.628  8.806   -4.861 1.235  H232 A1L70 59 
A1L70 H231 H28 H  0 0 N N N N N N 3.276  1.542  9.596  8.244   -4.734 -0.449 H231 A1L70 60 
A1L70 H233 H29 H  0 0 N N N N N N 4.847  2.411  9.653  9.304   -3.477 0.233  H233 A1L70 61 
A1L70 H252 H30 H  0 0 N N N N N N 13.900 10.644 8.698  -5.285  0.559  0.717  H252 A1L70 62 
A1L70 H251 H31 H  0 0 N N N N N N 14.785 9.494  9.757  -4.421  -0.878 0.118  H251 A1L70 63 
A1L70 H292 H32 H  0 0 N N N N N N 15.301 10.914 4.828  -9.051  -0.840 -0.630 H292 A1L70 64 
A1L70 H291 H33 H  0 0 N N N N N N 16.685 10.406 5.855  -8.338  -2.369 -1.198 H291 A1L70 65 
A1L70 H241 H34 H  0 0 N N N N N N 4.306  -0.607 12.927 5.642   -3.752 -1.144 H241 A1L70 66 
A1L70 H271 H35 H  0 0 N N N N N N 16.817 8.214  7.279  -5.509  -2.197 -1.629 H271 A1L70 67 
A1L70 H1   H36 H  0 1 N N N N N N 16.666 7.437  3.594  -10.986 -3.426 1.109  H1   A1L70 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 
A1L70 C01  C02  DOUB Y N 1  
A1L70 C01  C06  SING Y N 2  
A1L70 C02  C03  SING Y N 3  
A1L70 C02  O07  SING N N 4  
A1L70 C03  C04  DOUB Y N 5  
A1L70 C04  C05  SING Y N 6  
A1L70 C05  C06  DOUB Y N 7  
A1L70 C05  SI08 SING N N 8  
A1L70 O07  C25  SING N N 9  
A1L70 SI08 C09  SING N N 10 
A1L70 SI08 C10  SING N N 11 
A1L70 SI08 C11  SING N N 12 
A1L70 C09  C12  DOUB Y N 13 
A1L70 C09  C16  SING Y N 14 
A1L70 C12  C13  SING Y N 15 
A1L70 C13  C14  DOUB Y N 16 
A1L70 C14  C15  SING Y N 17 
A1L70 C14  O17  SING N N 18 
A1L70 C15  C16  DOUB Y N 19 
A1L70 O17  C18  SING N N 20 
A1L70 C18  C19  SING N N 21 
A1L70 C19  C20  SING N N 22 
A1L70 C19  C22  SING N N 23 
A1L70 C19  O24  SING N N 24 
A1L70 C20  C21  SING N N 25 
A1L70 C22  C23  SING N N 26 
A1L70 C25  C26  SING N N 27 
A1L70 C26  O27  SING N N 28 
A1L70 C26  C28  SING N N 29 
A1L70 C28  C29  SING N N 30 
A1L70 C29  C30  SING N N 31 
A1L70 C30  O31  DOUB N N 32 
A1L70 C30  O32  SING N N 33 
A1L70 C10  H101 SING N N 34 
A1L70 C10  H103 SING N N 35 
A1L70 C10  H102 SING N N 36 
A1L70 C13  H131 SING N N 37 
A1L70 C15  H151 SING N N 38 
A1L70 C20  H201 SING N N 39 
A1L70 C20  H202 SING N N 40 
A1L70 C21  H211 SING N N 41 
A1L70 C21  H212 SING N N 42 
A1L70 C21  H213 SING N N 43 
A1L70 C22  H221 SING N N 44 
A1L70 C22  H222 SING N N 45 
A1L70 C26  H261 SING N N 46 
A1L70 C28  H282 SING N N 47 
A1L70 C28  H281 SING N N 48 
A1L70 C01  H011 SING N N 49 
A1L70 C03  H031 SING N N 50 
A1L70 C04  H041 SING N N 51 
A1L70 C06  H061 SING N N 52 
A1L70 C11  H111 SING N N 53 
A1L70 C11  H112 SING N N 54 
A1L70 C11  H113 SING N N 55 
A1L70 C12  H121 SING N N 56 
A1L70 C16  H161 SING N N 57 
A1L70 C18  H181 SING N N 58 
A1L70 C18  H182 SING N N 59 
A1L70 C23  H232 SING N N 60 
A1L70 C23  H231 SING N N 61 
A1L70 C23  H233 SING N N 62 
A1L70 C25  H252 SING N N 63 
A1L70 C25  H251 SING N N 64 
A1L70 C29  H292 SING N N 65 
A1L70 C29  H291 SING N N 66 
A1L70 O24  H241 SING N N 67 
A1L70 O27  H271 SING N N 68 
A1L70 O32  H1   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 
A1L70 InChI            InChI                1.06  "InChI=1S/C25H36O6Si/c1-5-25(29,6-2)18-31-21-10-14-23(15-11-21)32(3,4)22-12-8-20(9-13-22)30-17-19(26)7-16-24(27)28/h8-15,19,26,29H,5-7,16-18H2,1-4H3,(H,27,28)/t19-/m1/s1" 
A1L70 InChIKey         InChI                1.06  OWXFCNNGRPVSBM-LJQANCHMSA-N                                                                                                                                                
A1L70 SMILES_CANONICAL CACTVS               3.385 "CCC(O)(CC)COc1ccc(cc1)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)cc2"                                                                                                            
A1L70 SMILES           CACTVS               3.385 "CCC(O)(CC)COc1ccc(cc1)[Si](C)(C)c2ccc(OC[CH](O)CCC(O)=O)cc2"                                                                                                              
A1L70 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(cc1)[Si](C)(C)c2ccc(cc2)OC[C@H](CCC(=O)O)O)O"                                                                                                             
A1L70 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(cc1)[Si](C)(C)c2ccc(cc2)OCC(CCC(=O)O)O)O"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1L70 
_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)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 
A1L70 "Create component" 2025-02-26 PDBJ 
A1L70 "Initial release"  2025-06-11 RCSB 
# 
