data_GWT
# 
_chem_comp.id                                    GWT 
_chem_comp.name                                  "(2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H61 N4 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2018-10-12 
_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                        673.903 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GWT 
_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        6HWB 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
GWT C4  C1  C 0 1 N N N N N N 65.160 -131.108 40.686 5.737   1.812  1.476  C4  GWT 1   
GWT C5  C2  C 0 1 N N N N N N 64.262 -132.168 41.281 5.921   0.307  1.274  C5  GWT 2   
GWT C6  C3  C 0 1 N N N N N N 64.734 -132.481 42.669 4.790   -0.231 0.395  C6  GWT 3   
GWT C7  C4  C 0 1 N N N N N N 63.883 -133.555 43.381 4.974   -1.737 0.193  C7  GWT 4   
GWT C8  C5  C 0 1 N N S N N N 63.679 -134.940 42.711 3.779   -2.297 -0.580 C8  GWT 5   
GWT C10 C6  C 0 1 N N N N N N 63.515 -137.590 43.054 5.146   -4.052 -1.718 C10 GWT 6   
GWT C24 C7  C 0 1 N N S N N N 61.414 -135.199 39.688 0.154   -1.444 0.302  C24 GWT 7   
GWT C26 C8  C 0 1 N N N N N N 60.987 -134.162 37.521 -1.989  -0.439 -0.275 C26 GWT 8   
GWT C55 C9  C 0 1 N N N N N N 65.976 -127.606 41.784 5.614   4.726  -1.038 C55 GWT 9   
GWT C54 C10 C 0 1 N N N N N N 66.886 -126.553 41.194 5.430   6.232  -0.836 C54 GWT 10  
GWT C53 C11 C 0 1 N N N N N N 66.427 -126.198 39.833 6.561   6.770  0.043  C53 GWT 11  
GWT C52 C12 C 0 1 N N N N N N 66.451 -127.399 38.980 6.530   6.066  1.401  C52 GWT 12  
GWT C51 C13 C 0 1 N N N N N N 65.543 -128.445 39.559 6.714   4.560  1.199  C51 GWT 13  
GWT C50 C14 C 0 1 N N N N N N 66.003 -128.809 40.931 5.583   4.022  0.320  C50 GWT 14  
GWT C3  C15 C 0 1 N N N N N N 65.099 -129.858 41.519 5.767   2.517  0.118  C3  GWT 15  
GWT C2  C16 C 0 1 N N N N N N 65.548 -130.163 42.823 4.637   1.978  -0.761 C2  GWT 16  
GWT C1  C17 C 0 1 N N N N N N 64.700 -131.212 43.488 4.820   0.473  -0.963 C1  GWT 17  
GWT C9  C18 C 0 1 N N R N N N 63.803 -136.071 43.756 3.962   -3.803 -0.781 C9  GWT 18  
GWT O21 O1  O 0 1 N N N N N N 62.841 -135.571 44.724 2.776   -4.355 -1.356 O21 GWT 19  
GWT C11 C19 C 0 1 N N N N N N 64.283 -138.614 43.930 5.235   -5.545 -2.042 C11 GWT 20  
GWT C12 C20 C 0 1 N N N N N N 64.138 -137.706 41.696 4.947   -3.260 -3.012 C12 GWT 21  
GWT O13 O2  O 0 1 N N N N N N 62.183 -137.132 42.788 6.354   -3.629 -1.082 O13 GWT 22  
GWT N22 N1  N 0 1 N N N N N N 62.618 -134.973 41.696 2.549   -2.052 0.177  N22 GWT 23  
GWT C23 C21 C 0 1 N N N N N N 62.747 -135.281 40.409 1.394   -1.810 -0.474 C23 GWT 24  
GWT O49 O3  O 0 1 N N N N N N 63.788 -135.587 39.852 1.352   -1.887 -1.683 O49 GWT 25  
GWT C40 C22 C 0 1 N N N N N N 60.710 -136.524 39.950 -0.196  -2.577 1.268  C40 GWT 26  
GWT C41 C23 C 0 1 Y N N N N N 59.432 -136.536 39.492 -1.361  -2.161 2.129  C41 GWT 27  
GWT C48 C24 C 0 1 Y N N N N N 59.146 -136.875 38.200 -2.654  -2.425 1.715  C48 GWT 28  
GWT C47 C25 C 0 1 Y N N N N N 57.830 -136.879 37.777 -3.723  -2.044 2.502  C47 GWT 29  
GWT C44 C26 C 0 1 Y N N N N N 56.804 -136.568 38.644 -3.499  -1.397 3.709  C44 GWT 30  
GWT O45 O4  O 0 1 N N N N N N 55.534 -136.595 38.182 -4.550  -1.022 4.485  O45 GWT 31  
GWT C46 C27 C 0 1 N N N N N N 54.587 -136.263 39.174 -4.244  -0.361 5.715  C46 GWT 32  
GWT C43 C28 C 0 1 Y N N N N N 57.107 -136.235 39.950 -2.201  -1.135 4.122  C43 GWT 33  
GWT C42 C29 C 0 1 Y N N N N N 58.422 -136.227 40.371 -1.135  -1.522 3.334  C42 GWT 34  
GWT N25 N2  N 0 1 N N N N N N 61.709 -134.958 38.285 -0.958  -1.232 -0.627 N25 GWT 35  
GWT O39 O5  O 0 1 N N N N N N 59.954 -133.643 37.913 -1.996  0.100  0.812  O39 GWT 36  
GWT C27 C30 C 0 1 N N S N N N 61.508 -134.073 36.066 -3.134  -0.222 -1.231 C27 GWT 37  
GWT C38 C31 C 0 1 N N N N N N 62.562 -132.983 35.909 -2.608  0.408  -2.522 C38 GWT 38  
GWT N28 N3  N 0 1 N N N N N N 60.454 -133.836 35.087 -4.119  0.672  -0.617 N28 GWT 39  
GWT C29 C32 C 0 1 N N N N N N 59.528 -134.729 34.825 -5.407  0.628  -1.012 C29 GWT 40  
GWT O37 O6  O 0 1 N N N N N N 59.479 -135.816 35.360 -5.751  -0.153 -1.874 O37 GWT 41  
GWT C30 C33 C 0 1 N N N N N N 58.500 -134.352 33.792 -6.421  1.547  -0.381 C30 GWT 42  
GWT N31 N4  N 1 1 N N N N N N 57.192 -134.285 34.419 -7.741  1.305  -0.978 N31 GWT 43  
GWT C36 C34 C 0 1 N N N N N N 57.116 -133.138 35.288 -8.750  2.115  -0.282 C36 GWT 44  
GWT C35 C35 C 0 1 N N N N N N 55.779 -133.072 35.924 -10.124 1.861  -0.906 C35 GWT 45  
GWT O34 O7  O 0 1 N N N N N N 54.810 -132.962 34.936 -10.073 2.171  -2.302 O34 GWT 46  
GWT C33 C36 C 0 1 N N N N N N 54.831 -134.049 34.064 -9.087  1.424  -3.020 C33 GWT 47  
GWT C32 C37 C 0 1 N N N N N N 56.168 -134.119 33.412 -7.711  1.678  -2.399 C32 GWT 48  
GWT H1  H1  H 0 1 N N N N N N 66.195 -131.479 40.661 4.779   2.000  1.961  H1  GWT 49  
GWT H2  H2  H 0 1 N N N N N N 64.827 -130.881 39.663 6.543   2.196  2.102  H2  GWT 50  
GWT H3  H3  H 0 1 N N N N N N 63.227 -131.797 41.318 6.879   0.120  0.789  H3  GWT 51  
GWT H4  H4  H 0 1 N N N N N N 64.304 -133.077 40.663 5.899   -0.195 2.241  H4  GWT 52  
GWT H5  H5  H 0 1 N N N N N N 65.772 -132.841 42.619 3.832   -0.044 0.880  H5  GWT 53  
GWT H6  H6  H 0 1 N N N N N N 64.353 -133.739 44.358 5.889   -1.919 -0.371 H6  GWT 54  
GWT H7  H7  H 0 1 N N N N N N 62.883 -133.122 43.531 5.042   -2.228 1.164  H7  GWT 55  
GWT H8  H8  H 0 1 N N N N N N 64.599 -135.057 42.119 3.712   -1.807 -1.551 H8  GWT 56  
GWT H9  H9  H 0 1 N N N N N N 60.817 -134.375 40.105 0.336   -0.529 0.866  H9  GWT 57  
GWT H10 H10 H 0 1 N N N N N N 66.322 -127.865 42.796 4.808   4.343  -1.664 H10 GWT 58  
GWT H11 H11 H 0 1 N N N N N N 64.949 -127.216 41.836 6.571   4.539  -1.523 H11 GWT 59  
GWT H12 H12 H 0 1 N N N N N N 66.868 -125.656 41.831 5.451   6.734  -1.803 H12 GWT 60  
GWT H13 H13 H 0 1 N N N N N N 67.912 -126.945 41.142 4.472   6.419  -0.350 H13 GWT 61  
GWT H14 H14 H 0 1 N N N N N N 65.401 -125.804 39.883 7.518   6.583  -0.442 H14 GWT 62  
GWT H15 H15 H 0 1 N N N N N N 67.094 -125.433 39.409 6.430   7.843  0.187  H15 GWT 63  
GWT H16 H16 H 0 1 N N N N N N 66.109 -127.136 37.968 7.336   6.449  2.027  H16 GWT 64  
GWT H17 H17 H 0 1 N N N N N N 67.477 -127.792 38.930 5.573   6.253  1.887  H17 GWT 65  
GWT H18 H18 H 0 1 N N N N N N 64.517 -128.051 39.610 7.672   4.373  0.714  H18 GWT 66  
GWT H19 H19 H 0 1 N N N N N N 65.561 -129.339 38.919 6.693   4.059  2.167  H19 GWT 67  
GWT H20 H20 H 0 1 N N N N N N 67.029 -129.202 40.880 4.626   4.209  0.805  H20 GWT 68  
GWT H21 H21 H 0 1 N N N N N N 64.066 -129.481 41.540 6.725   2.329  -0.367 H21 GWT 69  
GWT H22 H22 H 0 1 N N N N N N 66.583 -130.530 42.764 3.679   2.165  -0.275 H22 GWT 70  
GWT H23 H23 H 0 1 N N N N N N 65.518 -129.247 43.431 4.658   2.480  -1.728 H23 GWT 71  
GWT H24 H24 H 0 1 N N N N N N 63.663 -130.852 43.563 5.778   0.286  -1.448 H24 GWT 72  
GWT H25 H25 H 0 1 N N N N N N 65.092 -131.415 44.496 4.015   0.089  -1.589 H25 GWT 73  
GWT H26 H26 H 0 1 N N N N N N 64.819 -136.079 44.176 4.154   -4.277 0.181  H26 GWT 74  
GWT H27 H27 H 0 1 N N N N N N 62.791 -136.170 45.460 2.543   -3.978 -2.216 H27 GWT 75  
GWT H28 H28 H 0 1 N N N N N N 63.884 -138.593 44.955 6.078   -5.722 -2.709 H28 GWT 76  
GWT H29 H29 H 0 1 N N N N N N 64.159 -139.623 43.509 5.376   -6.109 -1.120 H29 GWT 77  
GWT H30 H30 H 0 1 N N N N N N 65.351 -138.353 43.948 4.313   -5.867 -2.527 H30 GWT 78  
GWT H31 H31 H 0 1 N N N N N N 63.646 -137.005 41.005 4.045   -3.608 -3.516 H31 GWT 79  
GWT H32 H32 H 0 1 N N N N N N 65.209 -137.464 41.762 4.847   -2.201 -2.778 H32 GWT 80  
GWT H33 H33 H 0 1 N N N N N N 64.016 -138.734 41.324 5.808   -3.409 -3.665 H33 GWT 81  
GWT H34 H34 H 0 1 N N N N N N 62.209 -136.445 42.132 7.147   -3.758 -1.620 H34 GWT 82  
GWT H35 H35 H 0 1 N N N N N N 61.697 -134.738 42.007 2.566   -2.064 1.147  H35 GWT 83  
GWT H36 H36 H 0 1 N N N N N N 61.271 -137.326 39.449 -0.464  -3.469 0.700  H36 GWT 84  
GWT H37 H37 H 0 1 N N N N N N 60.697 -136.708 41.034 0.664   -2.794 1.901  H37 GWT 85  
GWT H38 H38 H 0 1 N N N N N N 59.940 -137.137 37.516 -2.828  -2.928 0.775  H38 GWT 86  
GWT H39 H39 H 0 1 N N N N N N 57.602 -137.130 36.752 -4.733  -2.249 2.178  H39 GWT 87  
GWT H40 H40 H 0 1 N N N N N N 53.575 -136.301 38.743 -5.170  -0.116 6.236  H40 GWT 88  
GWT H41 H41 H 0 1 N N N N N N 54.659 -136.981 40.004 -3.638  -1.017 6.339  H41 GWT 89  
GWT H42 H42 H 0 1 N N N N N N 54.788 -135.248 39.548 -3.691  0.556  5.507  H42 GWT 90  
GWT H43 H43 H 0 1 N N N N N N 56.316 -135.981 40.641 -2.024  -0.631 5.061  H43 GWT 91  
GWT H44 H44 H 0 1 N N N N N N 58.658 -135.977 41.395 -0.124  -1.322 3.657  H44 GWT 92  
GWT H45 H45 H 0 1 N N N N N N 62.498 -135.419 37.879 -0.953  -1.663 -1.497 H45 GWT 93  
GWT H46 H46 H 0 1 N N N N N N 61.988 -135.035 35.832 -3.604  -1.179 -1.459 H46 GWT 94  
GWT H47 H47 H 0 1 N N N N N N 62.906 -132.952 34.864 -3.435  0.566  -3.213 H47 GWT 95  
GWT H48 H48 H 0 1 N N N N N N 62.126 -132.010 36.181 -2.138  1.365  -2.294 H48 GWT 96  
GWT H49 H49 H 0 1 N N N N N N 63.415 -133.200 36.569 -1.875  -0.257 -2.978 H49 GWT 97  
GWT H50 H50 H 0 1 N N N N N N 60.436 -132.964 34.598 -3.845  1.296  0.073  H50 GWT 98  
GWT H51 H51 H 0 1 N N N N N N 58.753 -133.371 33.363 -6.467  1.356  0.691  H51 GWT 99  
GWT H52 H52 H 0 1 N N N N N N 58.487 -135.109 32.994 -6.128  2.583  -0.553 H52 GWT 100 
GWT H53 H53 H 0 1 N N N N N N 57.023 -135.121 34.941 -7.975  0.328  -0.892 H53 GWT 101 
GWT H54 H54 H 0 1 N N N N N N 57.887 -133.220 36.068 -8.773  1.839  0.772  H54 GWT 102 
GWT H55 H55 H 0 1 N N N N N N 57.285 -132.224 34.700 -8.497  3.171  -0.377 H55 GWT 103 
GWT H56 H56 H 0 1 N N N N N N 55.605 -133.986 36.510 -10.395 0.813  -0.776 H56 GWT 104 
GWT H57 H57 H 0 1 N N N N N N 55.730 -132.196 36.587 -10.867 2.492  -0.420 H57 GWT 105 
GWT H58 H58 H 0 1 N N N N N N 54.645 -134.976 34.626 -9.322  0.361  -2.962 H58 GWT 106 
GWT H59 H59 H 0 1 N N N N N N 54.053 -133.922 33.297 -9.080  1.740  -4.063 H59 GWT 107 
GWT H60 H60 H 0 1 N N N N N N 56.352 -133.189 32.853 -7.458  2.734  -2.493 H60 GWT 108 
GWT H61 H61 H 0 1 N N N N N N 56.193 -134.974 32.720 -6.962  1.077  -2.917 H61 GWT 109 
# 
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 
GWT C4  C5  SING N N 1   
GWT C4  C3  SING N N 2   
GWT C5  C6  SING N N 3   
GWT C6  C7  SING N N 4   
GWT C6  C1  SING N N 5   
GWT C7  C8  SING N N 6   
GWT C8  C9  SING N N 7   
GWT C8  N22 SING N N 8   
GWT C10 C11 SING N N 9   
GWT C10 C12 SING N N 10  
GWT C10 O13 SING N N 11  
GWT C24 C23 SING N N 12  
GWT C24 C40 SING N N 13  
GWT C24 N25 SING N N 14  
GWT C26 N25 SING N N 15  
GWT C26 O39 DOUB N N 16  
GWT C26 C27 SING N N 17  
GWT C55 C54 SING N N 18  
GWT C55 C50 SING N N 19  
GWT C54 C53 SING N N 20  
GWT C53 C52 SING N N 21  
GWT C52 C51 SING N N 22  
GWT C51 C50 SING N N 23  
GWT C50 C3  SING N N 24  
GWT C3  C2  SING N N 25  
GWT C2  C1  SING N N 26  
GWT C9  O21 SING N N 27  
GWT N22 C23 SING N N 28  
GWT C23 O49 DOUB N N 29  
GWT C40 C41 SING N N 30  
GWT C41 C48 DOUB Y N 31  
GWT C41 C42 SING Y N 32  
GWT C48 C47 SING Y N 33  
GWT C47 C44 DOUB Y N 34  
GWT C44 O45 SING N N 35  
GWT C44 C43 SING Y N 36  
GWT O45 C46 SING N N 37  
GWT C43 C42 DOUB Y N 38  
GWT C27 C38 SING N N 39  
GWT C27 N28 SING N N 40  
GWT N28 C29 SING N N 41  
GWT C29 O37 DOUB N N 42  
GWT C29 C30 SING N N 43  
GWT C30 N31 SING N N 44  
GWT N31 C36 SING N N 45  
GWT N31 C32 SING N N 46  
GWT C36 C35 SING N N 47  
GWT C35 O34 SING N N 48  
GWT O34 C33 SING N N 49  
GWT C33 C32 SING N N 50  
GWT C9  C10 SING N N 51  
GWT C4  H1  SING N N 52  
GWT C4  H2  SING N N 53  
GWT C5  H3  SING N N 54  
GWT C5  H4  SING N N 55  
GWT C6  H5  SING N N 56  
GWT C7  H6  SING N N 57  
GWT C7  H7  SING N N 58  
GWT C8  H8  SING N N 59  
GWT C24 H9  SING N N 60  
GWT C55 H10 SING N N 61  
GWT C55 H11 SING N N 62  
GWT C54 H12 SING N N 63  
GWT C54 H13 SING N N 64  
GWT C53 H14 SING N N 65  
GWT C53 H15 SING N N 66  
GWT C52 H16 SING N N 67  
GWT C52 H17 SING N N 68  
GWT C51 H18 SING N N 69  
GWT C51 H19 SING N N 70  
GWT C50 H20 SING N N 71  
GWT C3  H21 SING N N 72  
GWT C2  H22 SING N N 73  
GWT C2  H23 SING N N 74  
GWT C1  H24 SING N N 75  
GWT C1  H25 SING N N 76  
GWT C9  H26 SING N N 77  
GWT O21 H27 SING N N 78  
GWT C11 H28 SING N N 79  
GWT C11 H29 SING N N 80  
GWT C11 H30 SING N N 81  
GWT C12 H31 SING N N 82  
GWT C12 H32 SING N N 83  
GWT C12 H33 SING N N 84  
GWT O13 H34 SING N N 85  
GWT N22 H35 SING N N 86  
GWT C40 H36 SING N N 87  
GWT C40 H37 SING N N 88  
GWT C48 H38 SING N N 89  
GWT C47 H39 SING N N 90  
GWT C46 H40 SING N N 91  
GWT C46 H41 SING N N 92  
GWT C46 H42 SING N N 93  
GWT C43 H43 SING N N 94  
GWT C42 H44 SING N N 95  
GWT N25 H45 SING N N 96  
GWT C27 H46 SING N N 97  
GWT C38 H47 SING N N 98  
GWT C38 H48 SING N N 99  
GWT C38 H49 SING N N 100 
GWT N28 H50 SING N N 101 
GWT C30 H51 SING N N 102 
GWT C30 H52 SING N N 103 
GWT N31 H53 SING N N 104 
GWT C36 H54 SING N N 105 
GWT C36 H55 SING N N 106 
GWT C35 H56 SING N N 107 
GWT C35 H57 SING N N 108 
GWT C33 H58 SING N N 109 
GWT C33 H59 SING N N 110 
GWT C32 H60 SING N N 111 
GWT C32 H61 SING N N 112 
# 
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 
GWT InChI            InChI                1.03  "InChI=1S/C37H60N4O7/c1-25(38-33(42)24-41-18-20-48-21-19-41)35(44)40-32(23-27-12-16-30(47-4)17-13-27)36(45)39-31(34(43)37(2,3)46)22-26-10-14-29(15-11-26)28-8-6-5-7-9-28/h12-13,16-17,25-26,28-29,31-32,34,43,46H,5-11,14-15,18-24H2,1-4H3,(H,38,42)(H,39,45)(H,40,44)/p+1/t25-,26-,29-,31-,32-,34+/m0/s1" 
GWT InChIKey         InChI                1.03  NFVZHPQTUYEZDK-NNJWJGHISA-O                                                                                                                                                                                                                                                                                
GWT SMILES_CANONICAL CACTVS               3.385 "COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@@H](CC3)C4CCCCC4)[C@@H](O)C(C)(C)O)cc1"                                                                                                                                                                                         
GWT SMILES           CACTVS               3.385 "COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[CH](C[CH]3CC[CH](CC3)C4CCCCC4)[CH](O)C(C)(C)O)cc1"                                                                                                                                                                                                  
GWT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](CC2CCC(CC2)C3CCCCC3)[C@H](C(C)(C)O)O)NC(=O)C[NH+]4CCOCC4"                                                                                                                                                                                                 
GWT SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CC2CCC(CC2)C3CCCCC3)C(C(C)(C)O)O)NC(=O)C[NH+]4CCOCC4"                                                                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           GWT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GWT "Create component" 2018-10-12 RCSB 
GWT "Initial release"  2019-01-30 RCSB 
GWT "Modify PCM"       2024-09-27 PDBE 
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loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 GWT THR None "Covalent chemical modification" "Amino-acid backbone"   N-terminal     C11 N   ? ? 
2 GWT THR None "Covalent chemical modification" "Amino-acid side chain" "Any position" C9  OG1 ? ? 
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