data_A1ARS
# 
_chem_comp.id                                    A1ARS 
_chem_comp.name                                  "N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H49 N5 O6" 
_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                        599.761 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ARS 
_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        9BQT 
_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 
A1ARS N    N1  N 0 1 N N N N N N -9.788  -15.291 -18.102 0.809   -0.269 1.146  N    A1ARS 1  
A1ARS C    C1  C 0 1 N N S N N N -9.847  -17.697 -18.156 -1.607  -0.797 1.086  C    A1ARS 2  
A1ARS O    O1  O 0 1 N N N N N N -10.669 -16.361 -16.331 -0.498  0.703  -0.361 O    A1ARS 3  
A1ARS C1   C2  C 0 1 N N N N N N -10.137 -16.398 -17.441 -0.393  -0.067 0.571  C1   A1ARS 4  
A1ARS C10  C3  C 0 1 N N N N N N -14.939 -15.829 -14.853 5.163   0.058  -1.948 C10  A1ARS 5  
A1ARS C11  C4  C 0 1 N N N N N N -9.215  -12.969 -18.444 2.067   1.822  1.312  C11  A1ARS 6  
A1ARS C12  C5  C 0 1 N N N N N N -7.803  -12.619 -17.947 0.868   2.667  0.876  C12  A1ARS 7  
A1ARS C13  C6  C 0 1 N N R N N N -11.163 -18.386 -18.501 -1.386  -2.305 0.960  C13  A1ARS 8  
A1ARS C14  C7  C 0 1 N N N N N N -12.129 -17.359 -19.096 -2.664  -3.043 1.365  C14  A1ARS 9  
A1ARS C15  C8  C 0 1 N N N N N N -7.754  -18.819 -17.575 -4.013  -0.502 0.837  C15  A1ARS 10 
A1ARS C16  C9  C 0 1 N N N N N N -5.718  -20.120 -16.942 -6.387  -0.272 0.758  C16  A1ARS 11 
A1ARS C17  C10 C 0 1 N N N N N N -11.460 -20.754 -19.096 -0.058  -3.638 -0.525 C17  A1ARS 12 
A1ARS C18  C11 C 0 1 N N N N N N -12.806 -20.635 -18.379 -0.479  -4.879 0.264  C18  A1ARS 13 
A1ARS C19  C12 C 0 1 N N N N N N -10.498 -21.500 -18.174 1.271   -3.113 0.023  C19  A1ARS 14 
A1ARS C2   C13 C 0 1 N N S N N N -9.963  -13.957 -17.544 1.988   0.445  0.649  C2   A1ARS 15 
A1ARS C20  C14 C 0 1 N N N N N N -11.661 -21.538 -20.392 0.108   -4.004 -2.001 C20  A1ARS 16 
A1ARS C21  C15 C 0 1 N N N N N N -6.856  -12.401 -19.129 0.954   2.936  -0.628 C21  A1ARS 17 
A1ARS C22  C16 C 0 1 N N N N N N -5.444  -12.034 -18.672 -0.245  3.781  -1.064 C22  A1ARS 18 
A1ARS C23  C17 C 0 1 N N N N N N -4.896  -13.105 -17.729 -0.234  5.110  -0.306 C23  A1ARS 19 
A1ARS C24  C18 C 0 1 N N N N N N -5.818  -13.324 -16.538 -0.320  4.841  1.197  C24  A1ARS 20 
A1ARS C25  C19 C 0 1 N N N N N N -7.236  -13.675 -16.990 0.879   3.996  1.633  C25  A1ARS 21 
A1ARS C27  C20 C 0 1 Y N N N N N -5.757  -21.239 -17.968 -7.467  0.171  -0.196 C27  A1ARS 22 
A1ARS C28  C21 C 0 1 Y N N N N N -5.456  -20.978 -19.312 -7.864  1.495  -0.223 C28  A1ARS 23 
A1ARS C29  C22 C 0 1 Y N N N N N -5.487  -22.008 -20.252 -8.854  1.901  -1.097 C29  A1ARS 24 
A1ARS C3   C23 C 0 1 N N N N N N -11.427 -13.609 -17.428 3.229   -0.343 0.980  C3   A1ARS 25 
A1ARS C30  C24 C 0 1 Y N N N N N -5.805  -23.310 -19.862 -9.448  0.984  -1.944 C30  A1ARS 26 
A1ARS C31  C25 C 0 1 Y N N N N N -6.092  -23.574 -18.528 -9.051  -0.340 -1.916 C31  A1ARS 27 
A1ARS C32  C26 C 0 1 Y N N N N N -6.069  -22.543 -17.577 -8.057  -0.745 -1.046 C32  A1ARS 28 
A1ARS C4   C27 C 0 1 N N S N N N -13.288 -12.628 -16.274 5.647   -0.643 0.939  C4   A1ARS 29 
A1ARS C5   C28 C 0 1 N N N N N N -13.360 -11.180 -15.832 6.096   -0.309 2.338  C5   A1ARS 30 
A1ARS C6   C29 C 0 1 N N N N N N -14.148 -13.516 -15.371 6.756   -0.287 -0.052 C6   A1ARS 31 
A1ARS C7   C30 C 0 1 N N S N N N -14.173 -14.975 -15.829 6.351   -0.740 -1.456 C7   A1ARS 32 
A1ARS C8   C31 C 0 1 N N N N N N -14.945 -15.177 -17.126 7.471   -0.418 -2.473 C8   A1ARS 33 
A1ARS C9   C32 C 0 1 N N N N N N -15.833 -16.408 -16.894 7.021   0.958  -3.012 C9   A1ARS 34 
A1ARS N1   N2  N 0 1 N N N N N N -11.893 -13.068 -16.299 4.440   0.123  0.618  N1   A1ARS 35 
A1ARS N2   N3  N 0 1 N N N N N N -15.838 -16.606 -15.454 5.566   0.997  -2.821 N2   A1ARS 36 
A1ARS N3   N4  N 0 1 N N N N N N -9.042  -18.581 -17.343 -2.781  -0.407 0.300  N3   A1ARS 37 
A1ARS N4   N5  N 0 1 N N N N N N -14.272 -10.382 -16.190 5.436   0.535  3.038  N4   A1ARS 38 
A1ARS O1   O2  O 0 1 N N N N N N -12.182 -13.833 -18.360 3.138   -1.398 1.572  O1   A1ARS 39 
A1ARS O3   O3  O 0 1 N N N N N N -14.734 -15.789 -13.661 4.014   -0.127 -1.607 O3   A1ARS 40 
A1ARS O4   O4  O 0 1 N N N N N N -10.926 -19.459 -19.435 -1.059  -2.628 -0.394 O4   A1ARS 41 
A1ARS O5   O5  O 0 1 N N N N N N -7.033  -19.644 -16.618 -5.091  -0.144 0.115  O5   A1ARS 42 
A1ARS O6   O6  O 0 1 N N N N N N -7.143  -18.380 -18.535 -4.151  -0.910 1.973  O6   A1ARS 43 
A1ARS HN   H1  H 0 1 N N N N N N -9.391  -15.382 -19.015 0.893   -0.885 1.891  HN   A1ARS 44 
A1ARS H0   H2  H 0 1 N N N N N N -9.315  -17.472 -19.092 -1.769  -0.539 2.132  H0   A1ARS 45 
A1ARS H111 H3  H 0 0 N N N N N N -9.129  -13.411 -19.447 2.990   2.318  1.011  H111 A1ARS 46 
A1ARS H112 H4  H 0 0 N N N N N N -9.802  -12.040 -18.502 2.054   1.705  2.395  H112 A1ARS 47 
A1ARS H12  H5  H 0 1 N N N N N N -7.871  -11.670 -17.394 -0.055  2.130  1.097  H12  A1ARS 48 
A1ARS H13  H6  H 0 1 N N N N N N -11.603 -18.788 -17.576 -0.569  -2.609 1.613  H13  A1ARS 49 
A1ARS H142 H7  H 0 0 N N N N N N -13.080 -17.852 -19.347 -3.478  -2.750 0.702  H142 A1ARS 50 
A1ARS H143 H8  H 0 0 N N N N N N -12.312 -16.560 -18.362 -2.502  -4.119 1.288  H143 A1ARS 51 
A1ARS H141 H9  H 0 0 N N N N N N -11.689 -16.927 -20.007 -2.921  -2.787 2.392  H141 A1ARS 52 
A1ARS H16  H10 H 0 1 N N N N N N -5.128  -19.285 -17.348 -6.413  0.352  1.651  H16  A1ARS 53 
A1ARS H162 H11 H 0 0 N N N N N N -5.240  -20.495 -16.025 -6.553  -1.313 1.036  H162 A1ARS 54 
A1ARS H182 H12 H 0 0 N N N N N N -13.183 -21.640 -18.136 -1.456  -5.217 -0.084 H182 A1ARS 55 
A1ARS H183 H13 H 0 0 N N N N N N -12.677 -20.058 -17.452 0.254   -5.672 0.114  H183 A1ARS 56 
A1ARS H181 H14 H 0 0 N N N N N N -13.526 -20.122 -19.034 -0.537  -4.634 1.325  H181 A1ARS 57 
A1ARS H192 H15 H 0 0 N N N N N N -10.919 -22.485 -17.924 1.153   -2.853 1.075  H192 A1ARS 58 
A1ARS H191 H16 H 0 0 N N N N N N -9.531  -21.632 -18.682 2.035   -3.884 -0.077 H191 A1ARS 59 
A1ARS H193 H17 H 0 0 N N N N N N -10.351 -20.920 -17.251 1.572   -2.229 -0.539 H193 A1ARS 60 
A1ARS H2   H18 H 0 1 N N N N N N -9.513  -13.920 -16.541 1.911   0.566  -0.431 H2   A1ARS 61 
A1ARS H203 H19 H 0 0 N N N N N N -12.069 -22.533 -20.160 0.409   -3.120 -2.563 H203 A1ARS 62 
A1ARS H202 H20 H 0 0 N N N N N N -12.363 -20.997 -21.043 0.872   -4.775 -2.101 H202 A1ARS 63 
A1ARS H201 H21 H 0 0 N N N N N N -10.695 -21.649 -20.907 -0.839  -4.378 -2.391 H201 A1ARS 64 
A1ARS H212 H22 H 0 0 N N N N N N -6.808  -13.327 -19.721 1.876   3.473  -0.849 H212 A1ARS 65 
A1ARS H211 H23 H 0 0 N N N N N N -7.250  -11.586 -19.754 0.946   1.989  -1.167 H211 A1ARS 66 
A1ARS H222 H24 H 0 0 N N N N N N -5.472  -11.068 -18.147 -0.184  3.973  -2.135 H222 A1ARS 67 
A1ARS H221 H25 H 0 0 N N N N N N -4.787  -11.954 -19.551 -1.168  3.245  -0.843 H221 A1ARS 68 
A1ARS H232 H26 H 0 0 N N N N N N -3.908  -12.788 -17.363 0.689   5.647  -0.527 H232 A1ARS 69 
A1ARS H231 H27 H 0 0 N N N N N N -4.796  -14.051 -18.282 -1.088  5.713  -0.617 H231 A1ARS 70 
A1ARS H242 H28 H 0 0 N N N N N N -5.851  -12.404 -15.937 -0.312  5.788  1.737  H242 A1ARS 71 
A1ARS H241 H29 H 0 0 N N N N N N -5.423  -14.148 -15.926 -1.242  4.305  1.418  H241 A1ARS 72 
A1ARS H252 H30 H 0 0 N N N N N N -7.886  -13.741 -16.105 0.818   3.805  2.705  H252 A1ARS 73 
A1ARS H251 H31 H 0 0 N N N N N N -7.216  -14.648 -17.503 1.802   4.533  1.412  H251 A1ARS 74 
A1ARS H28  H32 H 0 1 N N N N N N -5.199  -19.975 -19.621 -7.400  2.211  0.438  H28  A1ARS 75 
A1ARS H29  H33 H 0 1 N N N N N N -5.264  -21.797 -21.287 -9.165  2.936  -1.119 H29  A1ARS 76 
A1ARS H30  H34 H 0 1 N N N N N N -5.828  -24.106 -20.591 -10.222 1.301  -2.627 H30  A1ARS 77 
A1ARS H31  H35 H 0 1 N N N N N N -6.335  -24.581 -18.221 -9.516  -1.057 -2.578 H31  A1ARS 78 
A1ARS H32  H36 H 0 1 N N N N N N -6.293  -22.758 -16.542 -7.743  -1.779 -1.028 H32  A1ARS 79 
A1ARS H4   H37 H 0 1 N N N N N N -13.695 -12.692 -17.294 5.429   -1.709 0.872  H4   A1ARS 80 
A1ARS H5   H38 H 0 1 N N N N N N -12.588 -10.809 -15.174 6.976   -0.781 2.750  H5   A1ARS 81 
A1ARS H61  H39 H 0 1 N N N N N N -15.178 -13.129 -15.374 6.913   0.792  -0.050 H61  A1ARS 82 
A1ARS H62  H40 H 0 1 N N N N N N -13.744 -13.475 -14.349 7.679   -0.789 0.239  H62  A1ARS 83 
A1ARS H7   H41 H 0 1 N N N N N N -13.145 -15.351 -15.940 6.123   -1.806 -1.461 H7   A1ARS 84 
A1ARS H81  H42 H 0 1 N N N N N N -14.252 -15.356 -17.961 8.439   -0.346 -1.977 H81  A1ARS 85 
A1ARS H82  H43 H 0 1 N N N N N N -15.563 -14.294 -17.346 7.498   -1.161 -3.271 H82  A1ARS 86 
A1ARS H92  H44 H 0 1 N N N N N N -15.414 -17.288 -17.403 7.497   1.758  -2.446 H92  A1ARS 87 
A1ARS H91  H45 H 0 1 N N N N N N -16.853 -16.223 -17.262 7.266   1.047  -4.070 H91  A1ARS 88 
A1ARS HN1  H46 H 0 1 N N N N N N -11.306 -12.967 -15.496 4.513   0.967  0.144  HN1  A1ARS 89 
A1ARS HN2  H47 H 0 1 N N N N N N -16.440 -17.245 -14.975 4.972   1.621  -3.267 HN2  A1ARS 90 
A1ARS HN3  H48 H 0 1 N N N N N N -9.476  -19.037 -16.566 -2.671  -0.082 -0.607 HN3  A1ARS 91 
A1ARS HN4  H49 H 0 1 N N N N N N -14.149 -9.471  -15.796 5.726   0.750  3.938  HN4  A1ARS 92 
# 
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 
A1ARS O3  C10  DOUB N N 1  
A1ARS C10 N2   SING N N 2  
A1ARS C10 C7   SING N N 3  
A1ARS N2  C9   SING N N 4  
A1ARS C9  C8   SING N N 5  
A1ARS C8  C7   SING N N 6  
A1ARS C7  C6   SING N N 7  
A1ARS C6  C4   SING N N 8  
A1ARS C5  C4   SING N N 9  
A1ARS C4  N1   SING N N 10 
A1ARS N4  C5   DOUB N N 11 
A1ARS N1  C3   SING N N 12 
A1ARS O1  C3   DOUB N N 13 
A1ARS C3  C2   SING N N 14 
A1ARS C11 C2   SING N N 15 
A1ARS C2  N    SING N N 16 
A1ARS C12 C11  SING N N 17 
A1ARS C12 C25  SING N N 18 
A1ARS C21 C12  SING N N 19 
A1ARS C25 C24  SING N N 20 
A1ARS C24 C23  SING N N 21 
A1ARS C23 C22  SING N N 22 
A1ARS C22 C21  SING N N 23 
A1ARS N   C1   SING N N 24 
A1ARS O   C1   DOUB N N 25 
A1ARS C1  C    SING N N 26 
A1ARS C13 C    SING N N 27 
A1ARS C   N3   SING N N 28 
A1ARS O4  C13  SING N N 29 
A1ARS C14 C13  SING N N 30 
A1ARS C17 O4   SING N N 31 
A1ARS C20 C17  SING N N 32 
A1ARS C19 C17  SING N N 33 
A1ARS C18 C17  SING N N 34 
A1ARS N3  C15  SING N N 35 
A1ARS C15 O6   DOUB N N 36 
A1ARS O5  C15  SING N N 37 
A1ARS C16 O5   SING N N 38 
A1ARS C27 C16  SING N N 39 
A1ARS C27 C32  DOUB Y N 40 
A1ARS C28 C27  SING Y N 41 
A1ARS C32 C31  SING Y N 42 
A1ARS C31 C30  DOUB Y N 43 
A1ARS C30 C29  SING Y N 44 
A1ARS C29 C28  DOUB Y N 45 
A1ARS N   HN   SING N N 46 
A1ARS C   H0   SING N N 47 
A1ARS C11 H111 SING N N 48 
A1ARS C11 H112 SING N N 49 
A1ARS C12 H12  SING N N 50 
A1ARS C13 H13  SING N N 51 
A1ARS C14 H142 SING N N 52 
A1ARS C14 H143 SING N N 53 
A1ARS C14 H141 SING N N 54 
A1ARS C16 H16  SING N N 55 
A1ARS C16 H162 SING N N 56 
A1ARS C18 H182 SING N N 57 
A1ARS C18 H183 SING N N 58 
A1ARS C18 H181 SING N N 59 
A1ARS C19 H192 SING N N 60 
A1ARS C19 H191 SING N N 61 
A1ARS C19 H193 SING N N 62 
A1ARS C2  H2   SING N N 63 
A1ARS C20 H203 SING N N 64 
A1ARS C20 H202 SING N N 65 
A1ARS C20 H201 SING N N 66 
A1ARS C21 H212 SING N N 67 
A1ARS C21 H211 SING N N 68 
A1ARS C22 H222 SING N N 69 
A1ARS C22 H221 SING N N 70 
A1ARS C23 H232 SING N N 71 
A1ARS C23 H231 SING N N 72 
A1ARS C24 H242 SING N N 73 
A1ARS C24 H241 SING N N 74 
A1ARS C25 H252 SING N N 75 
A1ARS C25 H251 SING N N 76 
A1ARS C28 H28  SING N N 77 
A1ARS C29 H29  SING N N 78 
A1ARS C30 H30  SING N N 79 
A1ARS C31 H31  SING N N 80 
A1ARS C32 H32  SING N N 81 
A1ARS C4  H4   SING N N 82 
A1ARS C5  H5   SING N N 83 
A1ARS C6  H61  SING N N 84 
A1ARS C6  H62  SING N N 85 
A1ARS C7  H7   SING N N 86 
A1ARS C8  H81  SING N N 87 
A1ARS C8  H82  SING N N 88 
A1ARS C9  H92  SING N N 89 
A1ARS C9  H91  SING N N 90 
A1ARS N1  HN1  SING N N 91 
A1ARS N2  HN2  SING N N 92 
A1ARS N3  HN3  SING N N 93 
A1ARS N4  HN4  SING N N 94 
# 
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 
A1ARS SMILES           ACDLabs              12.01 "CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C=N"                                                                                                                                                                                                                    
A1ARS InChI            InChI                1.06  "InChI=1S/C32H49N5O6/c1-21(43-32(2,3)4)27(37-31(41)42-20-23-13-9-6-10-14-23)30(40)36-26(17-22-11-7-5-8-12-22)29(39)35-25(19-33)18-24-15-16-34-28(24)38/h6,9-10,13-14,19,21-22,24-27,33H,5,7-8,11-12,15-18,20H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b33-19+/t21-,24+,25-,26+,27+/m1/s1" 
A1ARS InChIKey         InChI                1.06  YRSQXCWPRPMVOP-MOTKJPRDSA-N                                                                                                                                                                                                                                                                   
A1ARS 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=N"                                                                                                                                                                                            
A1ARS 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)C=N"                                                                                                                                                                                                     
A1ARS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc3ccccc3"                                                                                                                                                                                         
A1ARS SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)C=N)NC(=O)OCc3ccccc3)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 
A1ARS "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide"                                                                                                                    
A1ARS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-[(2~{S},3~{R})-1-[[(2~{S})-1-[[(2~{S})-1-azanylidene-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 
A1ARS "Create component" 2024-05-14 RCSB 
A1ARS "Modify PCM"       2024-09-27 PDBE 
A1ARS "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ARS 
_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      ? 
# 
