data_A1L7X
# 
_chem_comp.id                                    A1L7X 
_chem_comp.name                                  "(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-(trifluoromethyl)phenyl]-dimethyl-silyl]-2-(trifluoromethyl)phenoxy]-4-oxidanyl-pentanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H34 F6 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                        596.631 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L7X 
_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        9M10 
_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 
A1L7X C10  C1  C  0 1 Y N N N N N 8.296  2.135  13.105 3.468   0.552  1.337  C10  A1L7X 1  
A1L7X C13  C2  C  0 1 Y N N N N N 7.070  4.562  13.040 2.721   -1.821 0.122  C13  A1L7X 2  
A1L7X C15  C3  C  0 1 N N N N N N 10.288 5.984  15.329 0.570   -2.133 3.801  C15  A1L7X 3  
A1L7X C20  C4  C  0 1 N N N N N N 14.593 7.569  6.968  -7.211  1.936  -0.005 C20  A1L7X 4  
A1L7X C21  C5  C  0 1 N N N N N N 15.570 7.568  5.806  -8.427  2.322  -0.850 C21  A1L7X 5  
A1L7X C22  C6  C  0 1 N N N N N N 16.011 6.151  5.511  -9.114  3.510  -0.228 C22  A1L7X 6  
A1L7X C24  C7  C  0 1 N N N N N N 4.391  -0.231 12.159 6.903   1.297  -1.921 C24  A1L7X 7  
A1L7X C26  C8  C  0 1 N N N N N N 4.898  -0.748 10.844 7.654   0.701  -3.113 C26  A1L7X 8  
A1L7X C28  C9  C  0 1 N N N N N N 4.566  0.268  9.780  8.842   1.597  -3.467 C28  A1L7X 9  
A1L7X C01  C10 C  0 1 Y N N N N N 12.169 8.021  11.301 -2.891  -0.419 1.200  C01  A1L7X 10 
A1L7X C02  C11 C  0 1 Y N N N N N 12.465 7.067  10.364 -3.347  -1.028 0.040  C02  A1L7X 11 
A1L7X C03  C12 C  0 1 Y N N N N N 11.849 5.863  10.428 -2.605  -2.043 -0.546 C03  A1L7X 12 
A1L7X C04  C13 C  0 1 Y N N N N N 10.952 5.592  11.420 -1.414  -2.446 0.027  C04  A1L7X 13 
A1L7X C05  C14 C  0 1 Y N N N N N 10.647 6.512  12.365 -0.962  -1.838 1.184  C05  A1L7X 14 
A1L7X C06  C15 C  0 1 Y N N N N N 11.269 7.731  12.315 -1.699  -0.826 1.770  C06  A1L7X 15 
A1L7X C08  C16 C  0 1 Y N N N N N 8.415  4.507  13.343 2.053   -1.378 1.249  C08  A1L7X 16 
A1L7X C09  C17 C  0 1 Y N N N N N 9.007  3.273  13.374 2.429   -0.196 1.859  C09  A1L7X 17 
A1L7X C11  C18 C  0 1 Y N N N N N 6.968  2.204  12.819 4.133   0.115  0.201  C11  A1L7X 18 
A1L7X C12  C19 C  0 1 Y N N N N N 6.355  3.424  12.785 3.757   -1.075 -0.406 C12  A1L7X 19 
A1L7X C14  C20 C  0 1 N N N N N N 8.193  7.517  13.751 0.932   -4.190 1.589  C14  A1L7X 20 
A1L7X C18  C21 C  0 1 N N N N N N 14.170 8.331  9.310  -5.229  0.421  0.136  C18  A1L7X 21 
A1L7X C19  C22 C  0 1 N N S N N N 15.234 8.046  8.261  -6.513  0.730  -0.637 C19  A1L7X 22 
A1L7X C23  C23 C  0 1 N N N N N N 4.948  1.125  12.463 5.791   0.340  -1.488 C23  A1L7X 23 
A1L7X C25  C24 C  0 1 N N N N N N 2.892  -0.069 12.087 7.876   1.507  -0.759 C25  A1L7X 24 
A1L7X C27  C25 C  0 1 N N N N N N 2.260  -1.406 11.780 8.546   0.177  -0.408 C27  A1L7X 25 
A1L7X C33  C26 C  0 1 N N N N N N 12.150 4.820  9.405  -3.098  -2.707 -1.806 C33  A1L7X 26 
A1L7X C37  C27 C  0 1 N N N N N N 8.966  0.797  13.161 3.873   1.844  1.998  C37  A1L7X 27 
A1L7X F34  F1  F  0 1 N N N N N N 13.335 4.304  9.606  -2.187  -3.692 -2.201 F34  A1L7X 28 
A1L7X F35  F2  F  0 1 N N N N N N 12.133 5.287  8.175  -4.345  -3.294 -1.567 F35  A1L7X 29 
A1L7X F36  F3  F  0 1 N N N N N N 11.280 3.841  9.494  -3.220  -1.750 -2.819 F36  A1L7X 30 
A1L7X F38  F4  F  0 1 N N N N N N 10.259 0.951  13.313 3.063   2.070  3.116  F38  A1L7X 31 
A1L7X F39  F5  F  0 1 N N N N N N 8.770  0.071  12.082 5.211   1.762  2.401  F39  A1L7X 32 
A1L7X F40  F6  F  0 1 N N N N N N 8.503  0.168  14.213 3.723   2.899  1.092  F40  A1L7X 33 
A1L7X O16  O1  O  0 1 N N N N N N 6.303  1.026  12.568 5.151   0.851  -0.317 O16  A1L7X 34 
A1L7X O17  O2  O  0 1 N N N N N N 13.342 7.251  9.333  -4.519  -0.630 -0.522 O17  A1L7X 35 
A1L7X O29  O3  O  0 1 N N N N N N 4.746  -1.126 13.131 6.332   2.552  -2.297 O29  A1L7X 36 
A1L7X O30  O4  O  0 1 N N N N N N 15.709 5.275  6.310  -8.677  3.998  0.787  O30  A1L7X 37 
A1L7X O31  O5  O  0 1 N N N N N N 16.657 5.886  4.491  -10.213 4.026  -0.802 O31  A1L7X 38 
A1L7X O32  O6  O  0 1 N N N N N N 16.072 7.055  8.726  -7.383  -0.403 -0.588 O32  A1L7X 39 
A1L7X SI07 SI1 SI 0 0 N N N N N N 9.401  6.080  13.689 0.648   -2.386 1.957  SI07 A1L7X 40 
A1L7X H131 H1  H  0 0 N N N N N N 6.573  5.520  13.004 2.425   -2.745 -0.352 H131 A1L7X 41 
A1L7X H151 H2  H  0 0 N N N N N N 9.568  5.730  16.121 -0.250  -2.721 4.214  H151 A1L7X 42 
A1L7X H152 H3  H  0 0 N N N N N N 11.067 5.209  15.280 1.510   -2.452 4.252  H152 A1L7X 43 
A1L7X H153 H4  H  0 0 N N N N N N 10.751 6.956  15.552 0.404   -1.077 4.016  H153 A1L7X 44 
A1L7X H202 H5  H  0 0 N N N N N N 14.218 6.545  7.116  -6.518  2.776  0.038  H202 A1L7X 45 
A1L7X H201 H6  H  0 0 N N N N N N 13.753 8.235  6.723  -7.536  1.681  1.003  H201 A1L7X 46 
A1L7X H212 H7  H  0 0 N N N N N N 15.080 7.991  4.916  -8.102  2.577  -1.859 H212 A1L7X 47 
A1L7X H211 H8  H  0 0 N N N N N N 16.448 8.177  6.066  -9.121  1.482  -0.893 H211 A1L7X 48 
A1L7X H261 H9  H  0 0 N N N N N N 5.987  -0.892 10.895 8.014   -0.295 -2.855 H261 A1L7X 49 
A1L7X H262 H10 H  0 0 N N N N N N 4.413  -1.707 10.608 6.982   0.634  -3.969 H262 A1L7X 50 
A1L7X H282 H11 H  0 0 N N N N N N 4.929  -0.090 8.805  9.377   1.172  -4.317 H282 A1L7X 51 
A1L7X H281 H12 H  0 0 N N N N N N 3.476  0.410  9.736  8.482   2.593  -3.726 H281 A1L7X 52 
A1L7X H283 H13 H  0 0 N N N N N N 5.051  1.225  10.023 9.514   1.664  -2.612 H283 A1L7X 53 
A1L7X H011 H14 H  0 0 N N N N N N 12.634 8.994  11.250 -3.464  0.374  1.656  H011 A1L7X 54 
A1L7X H041 H15 H  0 0 N N N N N N 10.475 4.623  11.452 -0.837  -3.237 -0.428 H041 A1L7X 55 
A1L7X H061 H16 H  0 0 N N N N N N 11.057 8.472  13.071 -1.344  -0.353 2.673  H061 A1L7X 56 
A1L7X H091 H17 H  0 0 N N N N N N 10.057 3.196  13.616 1.911   0.144  2.743  H091 A1L7X 57 
A1L7X H121 H18 H  0 0 N N N N N N 5.302  3.491  12.556 4.273   -1.417 -1.290 H121 A1L7X 58 
A1L7X H141 H19 H  0 0 N N N N N N 7.429  7.321  14.518 0.978   -4.338 0.510  H141 A1L7X 59 
A1L7X H143 H20 H  0 0 N N N N N N 8.735  8.441  14.001 1.871   -4.509 2.040  H143 A1L7X 60 
A1L7X H142 H21 H  0 0 N N N N N N 7.708  7.631  12.770 0.112   -4.778 2.002  H142 A1L7X 61 
A1L7X H182 H22 H  0 0 N N N N N N 13.605 9.236  9.041  -4.605  1.314  0.175  H182 A1L7X 62 
A1L7X H181 H23 H  0 0 N N N N N N 14.638 8.471  10.296 -5.482  0.110  1.150  H181 A1L7X 63 
A1L7X H191 H24 H  0 0 N N N N N N 15.794 8.972  8.061  -6.268  0.955  -1.675 H191 A1L7X 64 
A1L7X H231 H25 H  0 0 N N N N N N 4.529  1.494  13.411 5.058   0.247  -2.291 H231 A1L7X 65 
A1L7X H232 H26 H  0 0 N N N N N N 4.689  1.822  11.652 6.218   -0.639 -1.271 H232 A1L7X 66 
A1L7X H251 H27 H  0 0 N N N N N N 2.516  0.303  13.052 8.636   2.233  -1.048 H251 A1L7X 67 
A1L7X H252 H28 H  0 0 N N N N N N 2.638  0.649  11.293 7.330   1.879  0.108  H252 A1L7X 68 
A1L7X H271 H29 H  0 0 N N N N N N 1.167  -1.292 11.727 9.214   0.320  0.441  H271 A1L7X 69 
A1L7X H272 H30 H  0 0 N N N N N N 2.637  -1.777 10.816 7.783   -0.557 -0.151 H272 A1L7X 70 
A1L7X H273 H31 H  0 0 N N N N N N 2.515  -2.123 12.574 9.118   -0.178 -1.265 H273 A1L7X 71 
A1L7X H291 H32 H  0 0 N N N N N N 4.385  -1.980 12.923 5.703   2.494  -3.030 H291 A1L7X 72 
A1L7X H1   H33 H  0 1 N N N N N N 16.846 4.955  4.468  -10.619 4.788  -0.366 H1   A1L7X 73 
A1L7X H321 H34 H  0 0 N N N N N N 16.739 6.872  8.075  -7.643  -0.661 0.307  H321 A1L7X 74 
# 
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 
A1L7X C01  C02  DOUB Y N 1  
A1L7X C01  C06  SING Y N 2  
A1L7X C02  C03  SING Y N 3  
A1L7X C02  O17  SING N N 4  
A1L7X C03  C04  DOUB Y N 5  
A1L7X C03  C33  SING N N 6  
A1L7X C04  C05  SING Y N 7  
A1L7X C05  C06  DOUB Y N 8  
A1L7X C05  SI07 SING N N 9  
A1L7X SI07 C08  SING N N 10 
A1L7X SI07 C14  SING N N 11 
A1L7X SI07 C15  SING N N 12 
A1L7X C08  C09  DOUB Y N 13 
A1L7X C08  C13  SING Y N 14 
A1L7X C09  C10  SING Y N 15 
A1L7X C10  C11  DOUB Y N 16 
A1L7X C10  C37  SING N N 17 
A1L7X C11  C12  SING Y N 18 
A1L7X C11  O16  SING N N 19 
A1L7X C12  C13  DOUB Y N 20 
A1L7X O16  C23  SING N N 21 
A1L7X O17  C18  SING N N 22 
A1L7X C18  C19  SING N N 23 
A1L7X C19  C20  SING N N 24 
A1L7X C19  O32  SING N N 25 
A1L7X C20  C21  SING N N 26 
A1L7X C21  C22  SING N N 27 
A1L7X C22  O30  DOUB N N 28 
A1L7X C22  O31  SING N N 29 
A1L7X C23  C24  SING N N 30 
A1L7X C24  C25  SING N N 31 
A1L7X C24  C26  SING N N 32 
A1L7X C24  O29  SING N N 33 
A1L7X C25  C27  SING N N 34 
A1L7X C26  C28  SING N N 35 
A1L7X C33  F34  SING N N 36 
A1L7X C33  F35  SING N N 37 
A1L7X C33  F36  SING N N 38 
A1L7X C37  F38  SING N N 39 
A1L7X C37  F39  SING N N 40 
A1L7X C37  F40  SING N N 41 
A1L7X C13  H131 SING N N 42 
A1L7X C15  H151 SING N N 43 
A1L7X C15  H152 SING N N 44 
A1L7X C15  H153 SING N N 45 
A1L7X C20  H202 SING N N 46 
A1L7X C20  H201 SING N N 47 
A1L7X C21  H212 SING N N 48 
A1L7X C21  H211 SING N N 49 
A1L7X C26  H261 SING N N 50 
A1L7X C26  H262 SING N N 51 
A1L7X C28  H282 SING N N 52 
A1L7X C28  H281 SING N N 53 
A1L7X C28  H283 SING N N 54 
A1L7X C01  H011 SING N N 55 
A1L7X C04  H041 SING N N 56 
A1L7X C06  H061 SING N N 57 
A1L7X C09  H091 SING N N 58 
A1L7X C12  H121 SING N N 59 
A1L7X C14  H141 SING N N 60 
A1L7X C14  H143 SING N N 61 
A1L7X C14  H142 SING N N 62 
A1L7X C18  H182 SING N N 63 
A1L7X C18  H181 SING N N 64 
A1L7X C19  H191 SING N N 65 
A1L7X C23  H231 SING N N 66 
A1L7X C23  H232 SING N N 67 
A1L7X C25  H251 SING N N 68 
A1L7X C25  H252 SING N N 69 
A1L7X C27  H271 SING N N 70 
A1L7X C27  H272 SING N N 71 
A1L7X C27  H273 SING N N 72 
A1L7X O29  H291 SING N N 73 
A1L7X O31  H1   SING N N 74 
A1L7X O32  H321 SING N N 75 
# 
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 
A1L7X InChI            InChI                1.06  "InChI=1S/C27H34F6O6Si/c1-5-25(37,6-2)16-39-23-11-9-19(14-21(23)27(31,32)33)40(3,4)18-8-10-22(20(13-18)26(28,29)30)38-15-17(34)7-12-24(35)36/h8-11,13-14,17,34,37H,5-7,12,15-16H2,1-4H3,(H,35,36)/t17-/m1/s1" 
A1L7X InChIKey         InChI                1.06  FOBWZYOIZWJMHE-QGZVFWFLSA-N                                                                                                                                                                                   
A1L7X SMILES_CANONICAL CACTVS               3.385 "CCC(O)(CC)COc1ccc(cc1C(F)(F)F)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)c(c2)C(F)(F)F"                                                                                                                             
A1L7X SMILES           CACTVS               3.385 "CCC(O)(CC)COc1ccc(cc1C(F)(F)F)[Si](C)(C)c2ccc(OC[CH](O)CCC(O)=O)c(c2)C(F)(F)F"                                                                                                                               
A1L7X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(cc1C(F)(F)F)[Si](C)(C)c2ccc(c(c2)C(F)(F)F)OC[C@H](CCC(=O)O)O)O"                                                                                                                              
A1L7X SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)(COc1ccc(cc1C(F)(F)F)[Si](C)(C)c2ccc(c(c2)C(F)(F)F)OCC(CCC(=O)O)O)O"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L7X 
_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-(trifluoromethyl)phenyl]-dimethyl-silyl]-2-(trifluoromethyl)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 
A1L7X "Create component" 2025-02-26 PDBJ 
A1L7X "Initial release"  2025-06-11 RCSB 
# 
