data_WTE
# 
_chem_comp.id                                    WTE 
_chem_comp.name                                  "N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H42 F N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         GSK4365096A 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-12 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        623.712 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        8UHO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
WTE C01  C01  C 0 1 N N N N N N -3.820 -2.135 2.348  2.679   -3.671 -1.782 C01  WTE 1  
WTE C02  C02  C 0 1 N N N N N N -2.287 -2.049 2.277  2.962   -2.369 -2.533 C02  WTE 2  
WTE C03  C03  C 0 1 N N N N N N -1.710 -2.041 3.695  3.105   -2.663 -4.028 C03  WTE 3  
WTE C04  C04  C 0 1 N N N N N N -1.875 -0.745 1.542  1.805   -1.392 -2.314 C04  WTE 4  
WTE C05  C05  C 0 1 N N S N N N -0.671 -1.026 0.644  1.760   -0.978 -0.842 C05  WTE 5  
WTE N06  N06  N 0 1 N N N N N N -0.008 0.231  0.311  0.609   -0.100 -0.617 N06  WTE 6  
WTE C07  C07  C 0 1 N N N N N N 0.922  0.875  1.298  -0.615  -0.630 -0.424 C07  WTE 7  
WTE O08  O08  O 0 1 N N N N N N 1.003  0.448  2.402  -0.750  -1.832 -0.345 O08  WTE 8  
WTE C09  C09  C 0 1 N N S N N N 1.724  2.129  0.896  -1.817  0.272  -0.307 C09  WTE 9  
WTE C10  C10  C 0 1 N N N N N N 2.972  2.232  1.758  -1.632  1.217  0.882  C10  WTE 10 
WTE C11  C11  C 0 1 Y N N N N N 4.243  2.320  0.835  -2.774  2.199  0.926  C11  WTE 11 
WTE C12  C12  C 0 1 Y N N N N N 5.247  1.361  0.945  -2.679  3.400  0.247  C12  WTE 12 
WTE C13  C13  C 0 1 Y N N N N N 6.452  1.525  0.248  -3.726  4.301  0.286  C13  WTE 13 
WTE C14  C14  C 0 1 Y N N N N N 6.636  2.630  -0.568 -4.870  4.002  1.006  C14  WTE 14 
WTE F15  F15  F 0 1 N N N N N N 7.802  2.771  -1.277 -5.894  4.882  1.045  F15  WTE 15 
WTE C16  C16  C 0 1 Y N N N N N 5.635  3.595  -0.674 -4.964  2.799  1.686  C16  WTE 16 
WTE C17  C17  C 0 1 Y N N N N N 4.430  3.430  0.014  -3.918  1.897  1.641  C17  WTE 17 
WTE N18  N18  N 0 1 N N N N N N 0.899  3.318  1.089  -3.019  -0.540 -0.103 N18  WTE 18 
WTE C19  C19  C 0 1 N N N N N N 0.810  3.953  2.432  -4.226  -0.059 -0.462 C19  WTE 19 
WTE O20  O20  O 0 1 N N N N N N 1.205  3.378  3.384  -4.317  1.047  -0.956 O20  WTE 20 
WTE O21  O21  O 0 1 N N N N N N 0.149  5.212  2.582  -5.331  -0.806 -0.275 O21  WTE 21 
WTE C22  C22  C 0 1 N N N N N N 0.423  5.868  3.825  -6.596  -0.225 -0.686 C22  WTE 22 
WTE C23  C23  C 0 1 Y N N N N N -0.556 7.084  4.001  -7.712  -1.197 -0.401 C23  WTE 23 
WTE C24  C24  C 0 1 Y N N N N N -0.220 8.319  3.480  -8.084  -2.122 -1.359 C24  WTE 24 
WTE C25  C25  C 0 1 Y N N N N N -1.012 9.438  3.764  -9.107  -3.014 -1.097 C25  WTE 25 
WTE C26  C26  C 0 1 Y N N N N N -2.143 9.303  4.552  -9.757  -2.982 0.122  C26  WTE 26 
WTE C27  C27  C 0 1 Y N N N N N -2.481 8.066  5.074  -9.385  -2.058 1.080  C27  WTE 27 
WTE C28  C28  C 0 1 Y N N N N N -1.693 6.951  4.793  -8.359  -1.168 0.820  C28  WTE 28 
WTE C29  C29  C 0 1 N N N N N N -1.146 -1.718 -0.652 3.028   -0.244 -0.487 C29  WTE 29 
WTE O30  O30  O 0 1 N N N N N N -2.266 -1.578 -1.022 3.040   0.968  -0.463 O30  WTE 30 
WTE N31  N31  N 0 1 N N N N N N -0.240 -2.640 -1.371 4.148   -0.936 -0.196 N31  WTE 31 
WTE C32  C32  C 0 1 N N S N N N -0.758 -3.480 -2.449 5.345   -0.230 0.268  C32  WTE 32 
WTE C33  C33  C 0 1 N N N N N N -1.017 -2.621 -3.684 6.235   -1.197 1.050  C33  WTE 33 
WTE C34  C34  C 0 1 N N S N N N -1.540 -3.511 -4.828 5.511   -1.644 2.321  C34  WTE 34 
WTE C35  C35  C 0 1 N N N N N N -0.972 -3.041 -6.116 6.445   -2.529 3.174  C35  WTE 35 
WTE C36  C36  C 0 1 N N N N N N -2.085 -2.982 -7.061 5.475   -3.618 3.704  C36  WTE 36 
WTE C37  C37  C 0 1 N N N N N N -3.319 -3.464 -6.305 4.507   -3.761 2.503  C37  WTE 37 
WTE O38  O38  O 0 1 N N N N N N -2.968 -3.435 -4.875 4.365   -2.432 1.976  O38  WTE 38 
WTE C39  C39  C 0 1 N N N N N N 0.268  -4.569 -2.787 6.104   0.305  -0.919 C39  WTE 39 
WTE C40  C40  C 0 1 N N N N N N -0.069 -5.944 -2.136 6.394   1.601  -0.994 C40  WTE 40 
WTE C41  C41  C 0 1 N N N N N N 0.907  -7.004 -1.731 7.023   2.324  -2.168 C41  WTE 41 
WTE C42  C42  C 0 1 N N N N N N 0.088  -8.211 -1.317 7.122   3.785  -1.699 C42  WTE 42 
WTE O43  O43  O 0 1 N N N N N N -1.274 -7.970 -1.775 6.576   3.825  -0.356 O43  WTE 43 
WTE C44  C44  C 0 1 N N N N N N -1.434 -6.544 -1.966 6.162   2.615  0.043  C44  WTE 44 
WTE O45  O45  O 0 1 N N N N N N -2.458 -5.953 -1.967 5.662   2.385  1.126  O45  WTE 45 
WTE H051 H051 H 0 0 N N N N N N 0.026  -1.694 1.172  1.667   -1.866 -0.217 H051 WTE 46 
WTE H091 H091 H 0 0 N N N N N N 2.019  2.041  -0.160 -1.924  0.856  -1.222 H091 WTE 47 
WTE H321 H321 H 0 0 N N N N N N -1.699 -3.957 -2.137 5.051   0.597  0.914  H321 WTE 48 
WTE H341 H341 H 0 0 N N N N N N -1.221 -4.547 -4.643 5.200   -0.771 2.895  H341 WTE 49 
WTE H011 H011 H 0 0 N N N N N N -4.235 -2.141 1.329  1.707   -4.060 -2.083 H011 WTE 50 
WTE H012 H012 H 0 0 N N N N N N -4.112 -3.060 2.868  3.452   -4.402 -2.019 H012 WTE 51 
WTE H013 H013 H 0 0 N N N N N N -4.211 -1.266 2.898  2.677   -3.479 -0.709 H013 WTE 52 
WTE H021 H021 H 0 0 N N N N N N -1.896 -2.916 1.725  3.886   -1.927 -2.160 H021 WTE 53 
WTE H031 H031 H 0 0 N N N N N N -0.613 -1.979 3.645  2.181   -3.104 -4.401 H031 WTE 54 
WTE H032 H032 H 0 0 N N N N N N -2.101 -1.172 4.245  3.306   -1.735 -4.563 H032 WTE 55 
WTE H033 H033 H 0 0 N N N N N N -2.002 -2.966 4.215  3.929   -3.359 -4.184 H033 WTE 56 
WTE H041 H041 H 0 0 N N N N N N -2.715 -0.389 0.928  1.953   -0.509 -2.935 H041 WTE 57 
WTE H042 H042 H 0 0 N N N N N N -1.609 0.025  2.282  0.866   -1.874 -2.585 H042 WTE 58 
WTE H061 H061 H 0 0 N N N N N N -0.173 0.664  -0.575 0.728   0.863  -0.606 H061 WTE 59 
WTE H101 H101 H 0 0 N N N N N N 3.047  1.343  2.401  -1.614  0.639  1.806  H101 WTE 60 
WTE H102 H102 H 0 0 N N N N N N 2.911  3.134  2.385  -0.692  1.758  0.774  H102 WTE 61 
WTE H121 H121 H 0 0 N N N N N N 5.097  0.491  1.567  -1.786  3.633  -0.314 H121 WTE 62 
WTE H131 H131 H 0 0 N N N N N N 7.237  0.790  0.347  -3.651  5.239  -0.244 H131 WTE 63 
WTE H161 H161 H 0 0 N N N N N N 5.791  4.470  -1.288 -5.856  2.564  2.247  H161 WTE 64 
WTE H171 H171 H 0 0 N N N N N N 3.644  4.163  -0.091 -3.993  0.957  2.167  H171 WTE 65 
WTE H181 H181 H 0 0 N N N N N N 0.393  3.706  0.318  -2.947  -1.423 0.291  H181 WTE 66 
WTE H221 H221 H 0 0 N N N N N N 0.280  5.159  4.654  -6.769  0.698  -0.132 H221 WTE 67 
WTE H222 H222 H 0 0 N N N N N N 1.462  6.230  3.828  -6.567  -0.007 -1.753 H222 WTE 68 
WTE H241 H241 H 0 0 N N N N N N 0.654  8.421  2.854  -7.575  -2.147 -2.311 H241 WTE 69 
WTE H251 H251 H 0 0 N N N N N N -0.741 10.406 3.369  -9.398  -3.736 -1.846 H251 WTE 70 
WTE H261 H261 H 0 0 N N N N N N -2.762 10.163 4.759  -10.557 -3.678 0.325  H261 WTE 71 
WTE H271 H271 H 0 0 N N N N N N -3.356 7.965  5.699  -9.893  -2.033 2.032  H271 WTE 72 
WTE H281 H281 H 0 0 N N N N N N -1.965 5.984  5.190  -8.065  -0.449 1.570  H281 WTE 73 
WTE H311 H311 H 0 0 N N N N N N 0.727  -2.689 -1.120 4.161   -1.901 -0.295 H311 WTE 74 
WTE H331 H331 H 0 0 N N N N N N -0.081 -2.135 -3.996 6.456   -2.068 0.432  H331 WTE 75 
WTE H332 H332 H 0 0 N N N N N N -1.767 -1.852 -3.445 7.166   -0.697 1.319  H332 WTE 76 
WTE H351 H351 H 0 0 N N N N N N -0.524 -2.044 -5.993 7.227   -2.973 2.558  H351 WTE 77 
WTE H352 H352 H 0 0 N N N N N N -0.206 -3.745 -6.474 6.876   -1.958 3.997  H352 WTE 78 
WTE H361 H361 H 0 0 N N N N N N -2.233 -1.950 -7.411 6.001   -4.553 3.898  H361 WTE 79 
WTE H362 H362 H 0 0 N N N N N N -1.887 -3.636 -7.923 4.948   -3.275 4.595  H362 WTE 80 
WTE H371 H371 H 0 0 N N N N N N -4.171 -2.796 -6.501 4.933   -4.423 1.750  H371 WTE 81 
WTE H372 H372 H 0 0 N N N N N N -3.578 -4.488 -6.613 3.541   -4.140 2.838  H372 WTE 82 
WTE H391 H391 H 0 0 N N N N N N 1.133  -4.400 -3.411 6.413   -0.364 -1.709 H391 WTE 83 
WTE H411 H411 H 0 0 N N N N N N 1.561  -7.261 -2.577 8.014   1.922  -2.377 H411 WTE 84 
WTE H412 H412 H 0 0 N N N N N N 1.520  -6.654 -0.887 6.386   2.248  -3.049 H412 WTE 85 
WTE H421 H421 H 0 0 N N N N N N 0.490  -9.121 -1.786 8.164   4.104  -1.688 H421 WTE 86 
WTE H422 H422 H 0 0 N N N N N N 0.106  -8.324 -0.223 6.540   4.429  -2.358 H422 WTE 87 
# 
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 
WTE C02  C01 SING N N 1  
WTE C03  C02 SING N N 2  
WTE C04  C02 SING N N 3  
WTE C05  C04 SING N N 4  
WTE C07  N06 SING N N 5  
WTE O08  C07 DOUB N N 6  
WTE C09  C07 SING N N 7  
WTE C11  C10 SING N N 8  
WTE C12  C11 DOUB Y N 9  
WTE C13  C12 SING Y N 10 
WTE C14  C13 DOUB Y N 11 
WTE F15  C14 SING N N 12 
WTE C16  C14 SING Y N 13 
WTE C17  C16 DOUB Y N 14 
WTE C10  C09 SING N N 15 
WTE N18  C09 SING N N 16 
WTE C19  N18 SING N N 17 
WTE O20  C19 DOUB N N 18 
WTE O21  C19 SING N N 19 
WTE C22  O21 SING N N 20 
WTE C23  C22 SING N N 21 
WTE C24  C23 DOUB Y N 22 
WTE C25  C24 SING Y N 23 
WTE C26  C25 DOUB Y N 24 
WTE C27  C26 SING Y N 25 
WTE C28  C27 DOUB Y N 26 
WTE N06  C05 SING N N 27 
WTE C29  C05 SING N N 28 
WTE O30  C29 DOUB N N 29 
WTE N31  C29 SING N N 30 
WTE C32  N31 SING N N 31 
WTE C34  C33 SING N N 32 
WTE C35  C34 SING N N 33 
WTE C36  C35 SING N N 34 
WTE C37  C36 SING N N 35 
WTE O38  C37 SING N N 36 
WTE C33  C32 SING N N 37 
WTE C39  C32 SING N N 38 
WTE C40  C39 DOUB N Z 39 
WTE C41  C40 SING N N 40 
WTE C42  C41 SING N N 41 
WTE O43  C42 SING N N 42 
WTE C44  O43 SING N N 43 
WTE O45  C44 DOUB N N 44 
WTE C11  C17 SING Y N 45 
WTE C23  C28 SING Y N 46 
WTE C34  O38 SING N N 47 
WTE C40  C44 SING N N 48 
WTE H051 C05 SING N N 49 
WTE H091 C09 SING N N 50 
WTE H321 C32 SING N N 51 
WTE H341 C34 SING N N 52 
WTE H011 C01 SING N N 53 
WTE H012 C01 SING N N 54 
WTE H013 C01 SING N N 55 
WTE H021 C02 SING N N 56 
WTE H031 C03 SING N N 57 
WTE H032 C03 SING N N 58 
WTE H033 C03 SING N N 59 
WTE H041 C04 SING N N 60 
WTE H042 C04 SING N N 61 
WTE H061 N06 SING N N 62 
WTE H101 C10 SING N N 63 
WTE H102 C10 SING N N 64 
WTE H121 C12 SING N N 65 
WTE H131 C13 SING N N 66 
WTE H161 C16 SING N N 67 
WTE H171 C17 SING N N 68 
WTE H181 N18 SING N N 69 
WTE H221 C22 SING N N 70 
WTE H222 C22 SING N N 71 
WTE H241 C24 SING N N 72 
WTE H251 C25 SING N N 73 
WTE H261 C26 SING N N 74 
WTE H271 C27 SING N N 75 
WTE H281 C28 SING N N 76 
WTE H311 N31 SING N N 77 
WTE H331 C33 SING N N 78 
WTE H332 C33 SING N N 79 
WTE H351 C35 SING N N 80 
WTE H352 C35 SING N N 81 
WTE H361 C36 SING N N 82 
WTE H362 C36 SING N N 83 
WTE H371 C37 SING N N 84 
WTE H372 C37 SING N N 85 
WTE H391 C39 SING N N 86 
WTE H411 C41 SING N N 87 
WTE H412 C41 SING N N 88 
WTE H421 C42 SING N N 89 
WTE H422 C42 SING N N 90 
# 
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 
WTE SMILES           ACDLabs              12.01 "Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)\C=C1\CCOC1=O"                                                                                                                                                                                                   
WTE InChI            InChI                1.06  "InChI=1S/C34H42FN3O7/c1-22(2)17-29(31(39)36-27(20-28-9-6-15-43-28)19-25-14-16-44-33(25)41)37-32(40)30(18-23-10-12-26(35)13-11-23)38-34(42)45-21-24-7-4-3-5-8-24/h3-5,7-8,10-13,19,22,27-30H,6,9,14-18,20-21H2,1-2H3,(H,36,39)(H,37,40)(H,38,42)/b25-19-/t27-,28+,29+,30+/m1/s1" 
WTE InChIKey         InChI                1.06  MSFOIQNYTTYSCY-JIXKKDCZSA-N                                                                                                                                                                                                                                                      
WTE SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCCO3)/C=C4/CCOC4=O"                                                                                                                                                                                 
WTE SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCCO3)C=C4CCOC4=O"                                                                                                                                                                                         
WTE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCO1)/C=C\2/CCOC2=O)NC(=O)[C@H](Cc3ccc(cc3)F)NC(=O)OCc4ccccc4"                                                                                                                                                                               
WTE SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCCO1)C=C2CCOC2=O)NC(=O)C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4"                                                                                                                                                                                                     
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
WTE "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide"                                                                                                          
WTE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-[(2~{S})-3-(4-fluorophenyl)-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(1~{Z},2~{S})-1-(2-oxidanylideneoxolan-3-ylidene)-3-[(2~{S})-oxolan-2-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WTE "Create component" 2023-10-12 RCSB 
WTE "Modify backbone"  2023-02-27 RCSB 
WTE "Initial release"  2024-03-13 RCSB 
WTE "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      WTE 
_pdbx_chem_comp_synonyms.name         GSK4365096A 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            WTE 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C39 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
