data_A1ARR
# 
_chem_comp.id                                    A1ARR 
_chem_comp.name                                  "N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(1S,2R)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-cyclohexyl-L-alaninamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H53 N5 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-14 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        719.867 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ARR 
_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        9BR1 
_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 
A1ARR N    N1  N 0 1 N N N N N N -9.657  -14.948 -18.093 -1.323  0.348  0.561  N    A1ARR 1   
A1ARR C    C1  C 0 1 N N R N N N -9.724  -17.387 -18.082 -3.618  -0.556 0.375  C    A1ARR 2   
A1ARR O    O1  O 0 1 N N N N N N -10.518 -16.006 -16.335 -2.822  1.389  -0.700 O    A1ARR 3   
A1ARR C1   C2  C 0 1 N N N N N N -9.997  -16.057 -17.434 -2.560  0.464  0.039  C1   A1ARR 4   
A1ARR C10  C3  C 0 1 N N N N N N -15.018 -15.348 -14.866 4.455   -2.227 0.691  C10  A1ARR 5   
A1ARR C11  C4  C 0 1 N N N N N N -9.064  -12.581 -18.183 -0.296  2.516  1.034  C11  A1ARR 6   
A1ARR C12  C5  C 0 1 N N N N N N -7.562  -12.835 -18.064 0.703   3.546  0.504  C12  A1ARR 7   
A1ARR C13  C6  C 0 1 N N R N N N -11.058 -18.089 -18.364 -3.324  -1.860 -0.370 C13  A1ARR 8   
A1ARR C14  C7  C 0 1 N N N N N N -12.065 -17.071 -18.904 -3.388  -1.611 -1.878 C14  A1ARR 9   
A1ARR C15  C8  C 0 1 N N N N N N -7.619  -18.519 -17.469 -6.041  -0.458 0.618  C15  A1ARR 10  
A1ARR C16  C9  C 0 1 N N N N N N -5.644  -19.896 -16.793 -8.405  -0.552 0.927  C16  A1ARR 11  
A1ARR C17  C10 C 0 1 N N N N N N -11.418 -20.446 -19.012 -1.927  -3.744 0.124  C17  A1ARR 12  
A1ARR C18  C11 C 0 1 N N N N N N -10.464 -21.188 -18.081 -2.349  -4.417 -1.183 C18  A1ARR 13  
A1ARR C19  C12 C 0 1 N N N N N N -11.585 -21.215 -20.319 -2.850  -4.203 1.255  C19  A1ARR 14  
A1ARR C2   C13 C 0 1 N N S N N N -9.880  -13.655 -17.462 -0.264  1.271  0.146  C2   A1ARR 15  
A1ARR C20  C14 C 0 1 N N N N N N -12.780 -20.357 -18.329 -0.484  -4.130 0.455  C20  A1ARR 16  
A1ARR C21  C15 C 0 1 N N N N N N -7.148  -12.905 -16.595 0.801   4.715  1.487  C21  A1ARR 17  
A1ARR C22  C16 C 0 1 N N N N N N -5.640  -13.115 -16.464 1.800   5.746  0.957  C22  A1ARR 18  
A1ARR C23  C17 C 0 1 N N N N N N -4.850  -12.072 -17.255 1.327   6.261  -0.404 C23  A1ARR 19  
A1ARR C24  C18 C 0 1 N N N N N N -5.301  -11.957 -18.704 1.230   5.093  -1.387 C24  A1ARR 20  
A1ARR C25  C19 C 0 1 N N N N N N -6.805  -11.703 -18.756 0.231   4.062  -0.856 C25  A1ARR 21  
A1ARR C26  C20 C 0 1 Y N N N N N -5.693  -21.015 -17.819 -9.668  -0.023 0.297  C26  A1ARR 22  
A1ARR C27  C21 C 0 1 Y N N N N N -5.985  -22.318 -17.411 -10.301 -0.746 -0.696 C27  A1ARR 23  
A1ARR C28  C22 C 0 1 Y N N N N N -6.016  -23.345 -18.361 -11.459 -0.261 -1.273 C28  A1ARR 24  
A1ARR C29  C23 C 0 1 Y N N N N N -5.765  -23.083 -19.704 -11.984 0.948  -0.858 C29  A1ARR 25  
A1ARR C3   C24 C 0 1 N N N N N N -11.337 -13.281 -17.501 1.075   0.592  0.280  C3   A1ARR 26  
A1ARR C30  C25 C 0 1 Y N N N N N -5.465  -21.783 -20.108 -11.352 1.672  0.136  C30  A1ARR 27  
A1ARR C31  C26 C 0 1 Y N N N N N -5.425  -20.751 -19.171 -10.196 1.184  0.717  C31  A1ARR 28  
A1ARR C32  C27 C 0 1 Y N N N N N -12.279 -10.209 -17.088 5.892   0.879  -0.263 C32  A1ARR 29  
A1ARR C34  C28 C 0 1 Y N N N N N -11.322 -9.534  -18.911 7.650   0.214  0.809  C34  A1ARR 30  
A1ARR C35  C29 C 0 1 Y N N N N N -10.484 -9.356  -17.809 7.836   -0.068 -0.553 C35  A1ARR 31  
A1ARR C37  C30 C 0 1 Y N N N N N -9.201  -8.802  -17.903 9.008   -0.674 -0.978 C37  A1ARR 32  
A1ARR C38  C31 C 0 1 Y N N N N N -8.788  -8.428  -19.187 9.986   -0.996 -0.061 C38  A1ARR 33  
A1ARR C39  C32 C 0 1 Y N N N N N -9.611  -8.602  -20.301 9.806   -0.719 1.286  C39  A1ARR 34  
A1ARR C4   C33 C 0 1 N N R N N N -13.286 -12.304 -16.425 3.453   0.437  -0.231 C4   A1ARR 35  
A1ARR C40  C34 C 0 1 Y N N N N N -10.885 -9.163  -20.172 8.648   -0.117 1.726  C40  A1ARR 36  
A1ARR C5   C35 C 0 1 N N S N N N -13.287 -10.802 -16.142 4.536   1.467  -0.557 C5   A1ARR 37  
A1ARR C6   C36 C 0 1 N N N N N N -14.139 -13.079 -15.424 3.603   -0.772 -1.156 C6   A1ARR 38  
A1ARR C7   C37 C 0 1 N N S N N N -14.191 -14.552 -15.833 4.764   -1.643 -0.670 C7   A1ARR 39  
A1ARR C8   C38 C 0 1 N N N N N N -14.912 -14.780 -17.157 4.931   -2.880 -1.584 C8   A1ARR 40  
A1ARR C9   C39 C 0 1 N N N N N N -15.756 -16.042 -16.934 4.093   -3.940 -0.834 C9   A1ARR 41  
A1ARR N1   N2  N 0 1 N N N N N N -11.894 -12.761 -16.401 2.132   1.040  -0.427 N1   A1ARR 42  
A1ARR N2   N3  N 0 1 N N N N N N -15.863 -16.166 -15.490 4.088   -3.514 0.570  N2   A1ARR 43  
A1ARR N3   N4  N 0 1 N N N N N N -8.889  -18.194 -17.212 -4.931  -0.048 -0.029 N3   A1ARR 44  
A1ARR N33  N5  N 0 1 Y N N N N N -12.473 -10.104 -18.426 6.426   0.799  0.919  N33  A1ARR 45  
A1ARR O1   O2  O 0 1 N N N N N N -11.978 -13.468 -18.524 1.202   -0.357 1.025  O1   A1ARR 46  
A1ARR O2   O3  O 0 1 N N N N N N -14.584 -10.214 -16.340 4.459   1.818  -1.940 O2   A1ARR 47  
A1ARR O3   O4  O 0 1 N N N N N N -14.890 -15.223 -13.667 4.533   -1.622 1.739  O3   A1ARR 48  
A1ARR O36  O5  O 0 1 Y N N N N N -11.051 -9.768  -16.689 6.719   0.359  -1.183 O36  A1ARR 49  
A1ARR O4   O6  O 0 1 N N N N N N -10.879 -19.143 -19.324 -2.019  -2.325 -0.019 O4   A1ARR 50  
A1ARR O5   O7  O 0 1 N N N N N N -6.944  -19.374 -16.504 -7.255  -0.073 0.182  O5   A1ARR 51  
A1ARR O6   O8  O 0 1 N N N N N N -6.994  -18.140 -18.454 -5.945  -1.175 1.594  O6   A1ARR 52  
A1ARR HN   H1  H 0 1 N N N N N N -9.255  -15.004 -19.007 -1.135  -0.345 1.214  HN   A1ARR 53  
A1ARR H0   H2  H 0 1 N N N N N N -9.208  -17.219 -19.039 -3.615  -0.742 1.449  H0   A1ARR 54  
A1ARR H111 H3  H 0 0 N N N N N N -9.341  -12.578 -19.247 -0.028  2.241  2.055  H111 A1ARR 55  
A1ARR H112 H4  H 0 0 N N N N N N -9.296  -11.601 -17.741 -1.298  2.944  1.025  H112 A1ARR 56  
A1ARR H12  H5  H 0 1 N N N N N N -7.316  -13.788 -18.555 1.683   3.080  0.396  H12  A1ARR 57  
A1ARR H13  H6  H 0 1 N N N N N N -11.445 -18.502 -17.421 -4.064  -2.611 -0.094 H13  A1ARR 58  
A1ARR H142 H7  H 0 0 N N N N N N -13.022 -17.573 -19.107 -2.583  -0.937 -2.170 H142 A1ARR 59  
A1ARR H141 H8  H 0 0 N N N N N N -12.219 -16.277 -18.159 -3.278  -2.558 -2.407 H141 A1ARR 60  
A1ARR H143 H9  H 0 0 N N N N N N -11.678 -16.631 -19.835 -4.348  -1.162 -2.132 H143 A1ARR 61  
A1ARR H162 H10 H 0 0 N N N N N N -5.014  -19.083 -17.184 -8.340  -0.205 1.958  H162 A1ARR 62  
A1ARR H161 H11 H 0 0 N N N N N N -5.204  -20.286 -15.863 -8.420  -1.641 0.911  H161 A1ARR 63  
A1ARR H182 H12 H 0 0 N N N N N N -10.878 -22.180 -17.846 -1.732  -4.042 -2.000 H182 A1ARR 64  
A1ARR H183 H13 H 0 0 N N N N N N -9.488  -21.306 -18.574 -2.220  -5.495 -1.095 H183 A1ARR 65  
A1ARR H181 H14 H 0 0 N N N N N N -10.338 -20.613 -17.151 -3.396  -4.192 -1.386 H181 A1ARR 66  
A1ARR H191 H15 H 0 0 N N N N N N -11.995 -22.214 -20.108 -3.888  -4.045 0.964  H191 A1ARR 67  
A1ARR H192 H16 H 0 0 N N N N N N -12.273 -20.668 -20.980 -2.684  -5.262 1.451  H192 A1ARR 68  
A1ARR H193 H17 H 0 0 N N N N N N -10.607 -21.317 -20.812 -2.634  -3.629 2.156  H193 A1ARR 69  
A1ARR H2   H18 H 0 1 N N N N N N -9.552  -13.697 -16.413 -0.421  1.561  -0.893 H2   A1ARR 70  
A1ARR H201 H19 H 0 0 N N N N N N -13.149 -21.370 -18.112 -0.184  -3.651 1.386  H201 A1ARR 71  
A1ARR H203 H20 H 0 0 N N N N N N -12.683 -19.793 -17.390 -0.414  -5.213 0.564  H203 A1ARR 72  
A1ARR H202 H21 H 0 0 N N N N N N -13.490 -19.843 -18.993 0.173   -3.803 -0.351 H202 A1ARR 73  
A1ARR H211 H22 H 0 0 N N N N N N -7.425  -11.964 -16.097 -0.179  5.181  1.595  H211 A1ARR 74  
A1ARR H212 H23 H 0 0 N N N N N N -7.672  -13.743 -16.113 1.137   4.348  2.456  H212 A1ARR 75  
A1ARR H222 H24 H 0 0 N N N N N N -5.361  -13.043 -15.402 1.869   6.578  1.657  H222 A1ARR 76  
A1ARR H221 H25 H 0 0 N N N N N N -5.386  -14.116 -16.842 2.779   5.280  0.849  H221 A1ARR 77  
A1ARR H232 H26 H 0 0 N N N N N N -4.978  -11.093 -16.769 0.348   6.727  -0.295 H232 A1ARR 78  
A1ARR H231 H27 H 0 0 N N N N N N -3.786  -12.353 -17.240 2.039   6.995  -0.781 H231 A1ARR 79  
A1ARR H242 H28 H 0 0 N N N N N N -4.772  -11.122 -19.186 0.893   5.460  -2.356 H242 A1ARR 80  
A1ARR H241 H29 H 0 0 N N N N N N -5.070  -12.893 -19.234 2.209   4.627  -1.495 H241 A1ARR 81  
A1ARR H252 H30 H 0 0 N N N N N N -7.126  -11.642 -19.806 0.162   3.230  -1.556 H252 A1ARR 82  
A1ARR H251 H31 H 0 0 N N N N N N -7.030  -10.754 -18.248 -0.749  4.528  -0.748 H251 A1ARR 83  
A1ARR H27  H32 H 0 1 N N N N N N -6.185  -22.531 -16.371 -9.890  -1.691 -1.021 H27  A1ARR 84  
A1ARR H28  H33 H 0 1 N N N N N N -6.238  -24.354 -18.047 -11.953 -0.826 -2.050 H28  A1ARR 85  
A1ARR H29  H34 H 0 1 N N N N N N -5.802  -23.882 -20.429 -12.889 1.328  -1.309 H29  A1ARR 86  
A1ARR H30  H35 H 0 1 N N N N N N -5.263  -21.575 -21.148 -11.762 2.616  0.461  H30  A1ARR 87  
A1ARR H31  H36 H 0 1 N N N N N N -5.187  -19.746 -19.487 -9.702  1.749  1.493  H31  A1ARR 88  
A1ARR H37  H37 H 0 1 N N N N N N -8.569  -8.671  -17.037 9.155   -0.894 -2.025 H37  A1ARR 89  
A1ARR H38  H38 H 0 1 N N N N N N -7.808  -7.994  -19.319 10.899  -1.468 -0.394 H38  A1ARR 90  
A1ARR H39  H39 H 0 1 N N N N N N -9.259  -8.299  -21.276 10.579  -0.977 1.995  H39  A1ARR 91  
A1ARR H4   H40 H 0 1 N N N N N N -13.701 -12.466 -17.431 3.556   0.117  0.806  H4   A1ARR 92  
A1ARR H40  H41 H 0 1 N N N N N N -11.515 -9.304  -21.038 8.513   0.097  2.776  H40  A1ARR 93  
A1ARR H1   H42 H 0 1 N N N N N N -12.952 -10.636 -15.108 4.386   2.358  0.053  H1   A1ARR 94  
A1ARR H61  H43 H 0 1 N N N N N N -15.158 -12.665 -15.413 2.682   -1.355 -1.145 H61  A1ARR 95  
A1ARR H62  H44 H 0 1 N N N N N N -13.697 -12.992 -14.421 3.805   -0.431 -2.171 H62  A1ARR 96  
A1ARR H7   H45 H 0 1 N N N N N N -13.171 -14.960 -15.887 5.687   -1.064 -0.637 H7   A1ARR 97  
A1ARR H82  H46 H 0 1 N N N N N N -14.188 -14.937 -17.970 4.522   -2.690 -2.576 H82  A1ARR 98  
A1ARR H81  H47 H 0 1 N N N N N N -15.556 -13.922 -17.400 5.977   -3.181 -1.646 H81  A1ARR 99  
A1ARR H92  H48 H 0 1 N N N N N N -15.256 -16.923 -17.363 3.076   -3.963 -1.226 H92  A1ARR 100 
A1ARR H91  H49 H 0 1 N N N N N N -16.751 -15.928 -17.388 4.556   -4.923 -0.930 H91  A1ARR 101 
A1ARR HN1  H50 H 0 1 N N N N N N -11.359 -12.684 -15.560 2.017   1.761  -1.065 HN1  A1ARR 102 
A1ARR HN2  H51 H 0 1 N N N N N N -16.492 -16.788 -15.024 3.850   -4.087 1.315  HN2  A1ARR 103 
A1ARR HN3  H52 H 0 1 N N N N N N -9.292  -18.530 -16.361 -5.003  0.583  -0.763 HN3  A1ARR 104 
A1ARR HO2  H53 H 0 1 N N N N N N -14.542 -9.283  -16.154 4.584   1.072  -2.543 HO2  A1ARR 105 
# 
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 
A1ARR O3  C10  DOUB N N 1   
A1ARR C10 N2   SING N N 2   
A1ARR C10 C7   SING N N 3   
A1ARR N2  C9   SING N N 4   
A1ARR C9  C8   SING N N 5   
A1ARR C8  C7   SING N N 6   
A1ARR C7  C6   SING N N 7   
A1ARR C6  C4   SING N N 8   
A1ARR C5  C4   SING N N 9   
A1ARR C4  N1   SING N N 10  
A1ARR O2  C5   SING N N 11  
A1ARR C32 C5   SING N N 12  
A1ARR N1  C3   SING N N 13  
A1ARR O1  C3   DOUB N N 14  
A1ARR C3  C2   SING N N 15  
A1ARR C11 C2   SING N N 16  
A1ARR C2  N    SING N N 17  
A1ARR C12 C11  SING N N 18  
A1ARR C12 C21  SING N N 19  
A1ARR C25 C12  SING N N 20  
A1ARR C21 C22  SING N N 21  
A1ARR C22 C23  SING N N 22  
A1ARR C23 C24  SING N N 23  
A1ARR C24 C25  SING N N 24  
A1ARR N   C1   SING N N 25  
A1ARR O   C1   DOUB N N 26  
A1ARR C1  C    SING N N 27  
A1ARR C13 C    SING N N 28  
A1ARR C   N3   SING N N 29  
A1ARR C14 C13  SING N N 30  
A1ARR O4  C13  SING N N 31  
A1ARR C17 O4   SING N N 32  
A1ARR C18 C17  SING N N 33  
A1ARR C19 C17  SING N N 34  
A1ARR C20 C17  SING N N 35  
A1ARR N3  C15  SING N N 36  
A1ARR C15 O6   DOUB N N 37  
A1ARR O5  C15  SING N N 38  
A1ARR C16 O5   SING N N 39  
A1ARR C26 C16  SING N N 40  
A1ARR C26 C27  DOUB Y N 41  
A1ARR C31 C26  SING Y N 42  
A1ARR C27 C28  SING Y N 43  
A1ARR C28 C29  DOUB Y N 44  
A1ARR C29 C30  SING Y N 45  
A1ARR C30 C31  DOUB Y N 46  
A1ARR C32 N33  DOUB Y N 47  
A1ARR O36 C32  SING Y N 48  
A1ARR N33 C34  SING Y N 49  
A1ARR C34 C35  DOUB Y N 50  
A1ARR C34 C40  SING Y N 51  
A1ARR C35 O36  SING Y N 52  
A1ARR C37 C35  SING Y N 53  
A1ARR C38 C37  DOUB Y N 54  
A1ARR C39 C38  SING Y N 55  
A1ARR C40 C39  DOUB Y N 56  
A1ARR N   HN   SING N N 57  
A1ARR C   H0   SING N N 58  
A1ARR C11 H111 SING N N 59  
A1ARR C11 H112 SING N N 60  
A1ARR C12 H12  SING N N 61  
A1ARR C13 H13  SING N N 62  
A1ARR C14 H142 SING N N 63  
A1ARR C14 H141 SING N N 64  
A1ARR C14 H143 SING N N 65  
A1ARR C16 H162 SING N N 66  
A1ARR C16 H161 SING N N 67  
A1ARR C18 H182 SING N N 68  
A1ARR C18 H183 SING N N 69  
A1ARR C18 H181 SING N N 70  
A1ARR C19 H191 SING N N 71  
A1ARR C19 H192 SING N N 72  
A1ARR C19 H193 SING N N 73  
A1ARR C2  H2   SING N N 74  
A1ARR C20 H201 SING N N 75  
A1ARR C20 H203 SING N N 76  
A1ARR C20 H202 SING N N 77  
A1ARR C21 H211 SING N N 78  
A1ARR C21 H212 SING N N 79  
A1ARR C22 H222 SING N N 80  
A1ARR C22 H221 SING N N 81  
A1ARR C23 H232 SING N N 82  
A1ARR C23 H231 SING N N 83  
A1ARR C24 H242 SING N N 84  
A1ARR C24 H241 SING N N 85  
A1ARR C25 H252 SING N N 86  
A1ARR C25 H251 SING N N 87  
A1ARR C27 H27  SING N N 88  
A1ARR C28 H28  SING N N 89  
A1ARR C29 H29  SING N N 90  
A1ARR C30 H30  SING N N 91  
A1ARR C31 H31  SING N N 92  
A1ARR C37 H37  SING N N 93  
A1ARR C38 H38  SING N N 94  
A1ARR C39 H39  SING N N 95  
A1ARR C4  H4   SING N N 96  
A1ARR C40 H40  SING N N 97  
A1ARR C5  H1   SING N N 98  
A1ARR C6  H61  SING N N 99  
A1ARR C6  H62  SING N N 100 
A1ARR C7  H7   SING N N 101 
A1ARR C8  H82  SING N N 102 
A1ARR C8  H81  SING N N 103 
A1ARR C9  H92  SING N N 104 
A1ARR C9  H91  SING N N 105 
A1ARR N1  HN1  SING N N 106 
A1ARR N2  HN2  SING N N 107 
A1ARR N3  HN3  SING N N 108 
A1ARR O2  HO2  SING N N 109 
# 
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 
A1ARR SMILES           ACDLabs              12.01 "CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C(O)c1nc2ccccc2o1"                                                                                                                                                                                                                                      
A1ARR InChI            InChI                1.06  "InChI=1S/C39H53N5O8/c1-24(52-39(2,3)4)32(44-38(49)50-23-26-15-9-6-10-16-26)36(48)42-30(21-25-13-7-5-8-14-25)35(47)41-29(22-27-19-20-40-34(27)46)33(45)37-43-28-17-11-12-18-31(28)51-37/h6,9-12,15-18,24-25,27,29-30,32-33,45H,5,7-8,13-14,19-23H2,1-4H3,(H,40,46)(H,41,47)(H,42,48)(H,44,49)/t24-,27+,29-,30+,32?,33+/m1/s1" 
A1ARR InChIKey         InChI                1.06  DHOWRRJRTFYLPH-RGDBQTIDSA-N                                                                                                                                                                                                                                                                                                   
A1ARR SMILES_CANONICAL CACTVS               3.385 "C[C@@H](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](C[C@@H]3CCNC3=O)[C@H](O)c4oc5ccccc5n4"                                                                                                                                                                                                          
A1ARR SMILES           CACTVS               3.385 "C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)c4oc5ccccc5n4"                                                                                                                                                                                                                    
A1ARR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](c3nc4ccccc4o3)O)NC(=O)OCc5ccccc5)OC(C)(C)C"                                                                                                                                                                                                         
A1ARR SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)C(c3nc4ccccc4o3)O)NC(=O)OCc5ccccc5)OC(C)(C)C"                                                                                                                                                                                                                                      
# 
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 
A1ARR "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(1S,2R)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-cyclohexyl-L-alaninamide"                                                                                                                  
A1ARR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-[(2~{S},3~{R})-1-[[(2~{S})-1-[[(1~{S},2~{S})-1-(1,3-benzoxazol-2-yl)-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-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 
A1ARR "Create component" 2024-05-14 RCSB 
A1ARR "Modify PCM"       2024-09-27 PDBE 
A1ARR "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ARR 
_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               C5 
_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      ? 
# 
