data_A1A27
# 
_chem_comp.id                                    A1A27 
_chem_comp.name                                  "(1P)-3-amino-N-{1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-yl}-2-oxo-1-(4-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,2-dihydrothieno[2,3-b]pyrazine-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H35 F2 N9 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-22 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        739.794 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A27 
_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        9D9E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A27 C1  C1  C 0 1 N N N N N N 0.533   14.398 12.226 5.620   3.964  0.492  C1  A1A27 1  
A1A27 C2  C2  C 0 1 Y N N N N N -1.485  15.456 11.973 3.540   2.960  0.271  C2  A1A27 2  
A1A27 C3  C3  C 0 1 Y N N N N N -1.484  15.325 10.508 4.047   1.709  0.593  C3  A1A27 3  
A1A27 C4  C4  C 0 1 Y N N N N N -2.579  15.865 9.972  3.084   0.708  0.585  C4  A1A27 4  
A1A27 C5  C5  C 0 1 Y N N N N N -3.513  16.445 10.758 1.829   1.110  0.268  C5  A1A27 5  
A1A27 C6  C6  C 0 1 N N N N N N -4.817  17.086 10.230 0.656   0.230  0.197  C6  A1A27 6  
A1A27 O1  O1  O 0 1 N N N N N N -4.809  17.726 9.233  0.773   -0.958 0.431  O1  A1A27 7  
A1A27 O2  O2  O 0 1 N N N N N N 1.752   13.560 10.248 7.396   2.567  1.095  O2  A1A27 8  
A1A27 C10 C7  C 0 1 Y N N N N N 0.447   15.504 6.343  6.113   -1.515 2.748  C10 A1A27 9  
A1A27 C11 C8  C 0 1 Y N N N N N -0.022  14.215 5.647  6.993   -2.153 1.888  C11 A1A27 10 
A1A27 C12 C9  C 0 1 N N N N N N 0.252   12.813 3.745  8.035   -4.184 1.185  C12 A1A27 11 
A1A27 C13 C10 C 0 1 N N N N N N -0.909  11.946 4.240  8.991   -3.340 0.329  C13 A1A27 12 
A1A27 C14 C11 C 0 1 Y N N N N N -1.478  10.841 6.430  8.378   -1.767 -1.514 C14 A1A27 13 
A1A27 C15 C12 C 0 1 Y N N N N N -2.723  10.803 6.850  9.580   -1.210 -1.933 C15 A1A27 14 
A1A27 C16 C13 C 0 1 Y N N N N N -3.226  9.571  7.619  9.728   -0.794 -3.241 C16 A1A27 15 
A1A27 C17 C14 C 0 1 Y N N N N N -2.418  8.552  7.849  8.681   -0.931 -4.134 C17 A1A27 16 
A1A27 C18 C15 C 0 1 Y N N N N N -0.979  8.598  7.358  7.483   -1.485 -3.721 C18 A1A27 17 
A1A27 C19 C16 C 0 1 Y N N N N N -0.542  9.665  6.697  7.328   -1.903 -2.414 C19 A1A27 18 
A1A27 C20 C17 C 0 1 Y N N N N N -0.528  13.227 6.361  7.343   -1.545 0.684  C20 A1A27 19 
A1A27 C21 C18 C 0 1 Y N N N N N -0.649  13.359 7.886  6.820   -0.307 0.350  C21 A1A27 20 
A1A27 C22 C19 C 0 1 N N N N N N -7.326  17.432 10.539 -1.719  -0.141 -0.200 C22 A1A27 21 
A1A27 C23 C20 C 0 1 N N N N N N -11.331 16.690 9.363  -5.825  -1.269 0.186  C23 A1A27 22 
A1A27 C24 C21 C 0 1 N N S N N N -12.249 15.774 10.173 -6.924  -0.381 -0.402 C24 A1A27 23 
A1A27 C25 C22 C 0 1 N N N N N N -13.035 14.885 9.226  -6.965  0.948  0.354  C25 A1A27 24 
A1A27 C26 C23 C 0 1 Y N N N N N -13.211 16.649 10.981 -8.255  -1.075 -0.271 C26 A1A27 25 
A1A27 C27 C24 C 0 1 Y N N N N N -14.104 17.656 10.251 -8.739  -1.413 0.982  C27 A1A27 26 
A1A27 C28 C25 C 0 1 Y N N N N N -14.938 18.415 10.930 -9.961  -2.050 1.102  C28 A1A27 27 
A1A27 C29 C26 C 0 1 Y N N N N N -15.015 18.292 12.447 -10.699 -2.349 -0.030 C29 A1A27 28 
A1A27 C30 C27 C 0 1 Y N N N N N -14.245 17.424 13.077 -10.213 -2.011 -1.282 C30 A1A27 29 
A1A27 C31 C28 C 0 1 Y N N N N N -13.275 16.540 12.289 -8.994  -1.370 -1.400 C31 A1A27 30 
A1A27 C32 C29 C 0 1 Y N N N N N -15.339 14.623 10.169 -9.082  2.276  0.613  C32 A1A27 31 
A1A27 C33 C30 C 0 1 Y N N N N N -15.115 12.703 11.169 -9.448  2.834  -1.443 C33 A1A27 32 
A1A27 C34 C31 C 0 1 N N N N N N -8.389  17.230 11.611 -2.760  0.469  -1.143 C34 A1A27 33 
A1A27 C35 C32 C 0 1 N N N N N N -9.833  17.450 11.070 -4.004  -0.423 -1.166 C35 A1A27 34 
A1A27 C36 C33 C 0 1 N N N N N N -9.084  16.997 8.826  -3.588  -1.161 1.104  C36 A1A27 35 
A1A27 C37 C34 C 0 1 N N N N N N -7.682  16.701 9.298  -2.331  -0.292 1.195  C37 A1A27 36 
A1A27 C7  C35 C 0 1 N N N N N N 0.653   14.202 10.781 6.207   2.663  0.844  C7  A1A27 37 
A1A27 C8  C36 C 0 1 Y N N N N N -0.235  14.476 8.477  5.940   0.328  1.217  C8  A1A27 38 
A1A27 C9  C37 C 0 1 Y N N N N N 0.348   15.619 7.651  5.589   -0.280 2.415  C9  A1A27 39 
A1A27 F1  F1  F 0 1 N N N N N N -14.037 17.768 8.901  -8.018  -1.120 2.086  F1  A1A27 40 
A1A27 F2  F2  F 0 1 N N N N N N -15.878 19.078 13.151 -11.892 -2.972 0.086  F2  A1A27 41 
A1A27 N1  N1  N 0 1 N N N N N N 1.619   13.892 13.049 6.414   5.096  0.435  N1  A1A27 42 
A1A27 N2  N2  N 0 1 N N N N N N -0.474  14.994 12.834 4.339   4.042  0.226  N2  A1A27 43 
A1A27 N3  N3  N 0 1 N N N N N N -6.054  16.858 11.011 -0.549  0.738  -0.129 N3  A1A27 44 
A1A27 N4  N4  N 0 1 N N N N N N -0.331  14.650 9.937  5.409   1.580  0.885  N4  A1A27 45 
A1A27 N5  N5  N 0 1 N N N N N N -0.973  12.009 5.686  8.227   -2.194 -0.193 N5  A1A27 46 
A1A27 N6  N6  N 0 1 N N N N N N -9.997  16.594 9.869  -4.553  -0.535 0.192  N6  A1A27 47 
A1A27 N7  N7  N 0 1 Y N N N N N -14.055 14.177 9.974  -8.092  1.750  -0.129 N7  A1A27 48 
A1A27 N8  N8  N 0 1 Y N N N N N -15.965 13.760 10.871 -9.890  2.922  -0.189 N8  A1A27 49 
A1A27 N9  N9  N 0 1 Y N N N N N -13.869 12.949 10.598 -8.352  2.122  -1.458 N9  A1A27 50 
A1A27 O3  O3  O 0 1 N N N N N N 0.098   14.125 4.251  7.507   -3.364 2.230  O3  A1A27 51 
A1A27 O4  O4  O 0 1 N N N N N N -11.499 14.981 11.033 -6.648  -0.135 -1.783 O4  A1A27 52 
A1A27 S1  S1  S 0 1 Y N N N N N -3.055  16.346 12.514 1.809   2.837  -0.044 S1  A1A27 53 
A1A27 H3  H1  H 0 1 N N N N N N -2.721  15.839 8.902  3.320   -0.321 0.814  H3  A1A27 54 
A1A27 H6  H2  H 0 1 N N N N N N 0.857   16.315 5.759  5.833   -1.985 3.679  H6  A1A27 55 
A1A27 H8  H3  H 0 1 N N N N N N 1.204   12.391 4.099  7.219   -4.554 0.564  H8  A1A27 56 
A1A27 H7  H4  H 0 1 N N N N N N 0.249   12.840 2.645  8.577   -5.024 1.618  H7  A1A27 57 
A1A27 H9  H5  H 0 1 N N N N N N -1.853  12.318 3.814  9.819   -2.985 0.942  H9  A1A27 58 
A1A27 H10 H6  H 0 1 N N N N N N -0.750  10.904 3.925  9.372   -3.939 -0.498 H10 A1A27 59 
A1A27 H11 H7  H 0 1 N N N N N N -3.388  11.632 6.656  10.398  -1.103 -1.236 H11 A1A27 60 
A1A27 H12 H8  H 0 1 N N N N N N -4.246  9.538  7.973  10.662  -0.361 -3.568 H12 A1A27 61 
A1A27 H13 H9  H 0 1 N N N N N N -2.779  7.687  8.385  8.799   -0.604 -5.157 H13 A1A27 62 
A1A27 H14 H10 H 0 1 N N N N N N -0.315  7.767  7.546  6.667   -1.590 -4.421 H14 A1A27 63 
A1A27 H15 H11 H 0 1 N N N N N N 0.479   9.700  6.347  6.392   -2.335 -2.091 H15 A1A27 64 
A1A27 H16 H12 H 0 1 N N N N N N -1.066  12.553 8.472  7.096   0.163  -0.583 H16 A1A27 65 
A1A27 H17 H13 H 0 1 N N N N N N -7.209  18.505 10.329 -1.417  -1.119 -0.574 H17 A1A27 66 
A1A27 H18 H14 H 0 1 N N N N N N -11.682 17.729 9.448  -6.089  -1.545 1.207  H18 A1A27 67 
A1A27 H19 H15 H 0 1 N N N N N N -11.346 16.383 8.307  -5.722  -2.169 -0.419 H19 A1A27 68 
A1A27 H21 H16 H 0 1 N N N N N N -12.356 14.160 8.753  -7.086  0.756  1.420  H21 A1A27 69 
A1A27 H20 H17 H 0 1 N N N N N N -13.510 15.503 8.450  -6.035  1.491  0.186  H20 A1A27 70 
A1A27 H23 H18 H 0 1 N N N N N N -15.567 19.124 10.413 -10.340 -2.313 2.079  H23 A1A27 71 
A1A27 H24 H19 H 0 1 N N N N N N -14.300 17.337 14.152 -10.788 -2.245 -2.166 H24 A1A27 72 
A1A27 H25 H20 H 0 1 N N N N N N -12.646 15.830 12.806 -8.618  -1.103 -2.377 H25 A1A27 73 
A1A27 H26 H21 H 0 1 N N N N N N -15.750 15.548 9.792  -9.194  2.180  1.682  H26 A1A27 74 
A1A27 H27 H22 H 0 1 N N N N N N -15.378 11.831 11.750 -9.922  3.275  -2.308 H27 A1A27 75 
A1A27 H29 H23 H 0 1 N N N N N N -8.310  16.203 11.997 -3.032  1.464  -0.790 H29 A1A27 76 
A1A27 H28 H24 H 0 1 N N N N N N -8.206  17.944 12.428 -2.344  0.540  -2.148 H28 A1A27 77 
A1A27 H31 H25 H 0 1 N N N N N N -9.975  18.507 10.800 -4.753  0.016  -1.825 H31 A1A27 78 
A1A27 H30 H26 H 0 1 N N N N N N -10.568 17.165 11.837 -3.734  -1.413 -1.531 H30 A1A27 79 
A1A27 H33 H27 H 0 1 N N N N N N -9.193  18.074 8.629  -3.320  -2.148 0.728  H33 A1A27 80 
A1A27 H32 H28 H 0 1 N N N N N N -9.295  16.433 7.906  -4.034  -1.258 2.094  H32 A1A27 81 
A1A27 H35 H29 H 0 1 N N N N N N -7.596  15.621 9.490  -1.609  -0.765 1.860  H35 A1A27 82 
A1A27 H34 H30 H 0 1 N N N N N N -6.976  16.990 8.505  -2.596  0.691  1.584  H34 A1A27 83 
A1A27 H5  H31 H 0 1 N N N N N N 0.680   16.523 8.140  4.901   0.211  3.087  H5  A1A27 84 
A1A27 H2  H32 H 0 1 N N N N N N 1.586   14.001 14.042 6.023   5.952  0.199  H2  A1A27 85 
A1A27 H1  H33 H 0 1 N N N N N N 2.399   13.434 12.622 7.362   5.034  0.633  H1  A1A27 86 
A1A27 H4  H34 H 0 1 N N N N N N -6.026  16.318 11.853 -0.641  1.685  -0.316 H4  A1A27 87 
A1A27 H22 H36 H 0 1 N N N N N N -11.006 15.535 11.627 -6.608  -0.935 -2.324 H22 A1A27 88 
# 
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 
A1A27 C12 C13 SING N N 1  
A1A27 C12 O3  SING N N 2  
A1A27 C13 N5  SING N N 3  
A1A27 O3  C11 SING N N 4  
A1A27 C11 C10 DOUB Y N 5  
A1A27 C11 C20 SING Y N 6  
A1A27 N5  C20 SING N N 7  
A1A27 N5  C14 SING N N 8  
A1A27 C10 C9  SING Y N 9  
A1A27 C20 C21 DOUB Y N 10 
A1A27 C14 C19 DOUB Y N 11 
A1A27 C14 C15 SING Y N 12 
A1A27 C19 C18 SING Y N 13 
A1A27 C15 C16 DOUB Y N 14 
A1A27 C18 C17 DOUB Y N 15 
A1A27 C16 C17 SING Y N 16 
A1A27 C9  C8  DOUB Y N 17 
A1A27 C21 C8  SING Y N 18 
A1A27 C8  N4  SING N N 19 
A1A27 C36 C37 SING N N 20 
A1A27 C36 N6  SING N N 21 
A1A27 F1  C27 SING N N 22 
A1A27 C25 N7  SING N N 23 
A1A27 C25 C24 SING N N 24 
A1A27 O1  C6  DOUB N N 25 
A1A27 C37 C22 SING N N 26 
A1A27 C23 N6  SING N N 27 
A1A27 C23 C24 SING N N 28 
A1A27 N6  C35 SING N N 29 
A1A27 N4  C3  SING N N 30 
A1A27 N4  C7  SING N N 31 
A1A27 C4  C3  SING Y N 32 
A1A27 C4  C5  DOUB Y N 33 
A1A27 N7  C32 SING Y N 34 
A1A27 N7  N9  SING Y N 35 
A1A27 C32 N8  DOUB Y N 36 
A1A27 C24 C26 SING N N 37 
A1A27 C24 O4  SING N N 38 
A1A27 C6  C5  SING N N 39 
A1A27 C6  N3  SING N N 40 
A1A27 O2  C7  DOUB N N 41 
A1A27 C27 C28 DOUB Y N 42 
A1A27 C27 C26 SING Y N 43 
A1A27 C3  C2  DOUB Y N 44 
A1A27 C22 N3  SING N N 45 
A1A27 C22 C34 SING N N 46 
A1A27 N9  C33 DOUB Y N 47 
A1A27 C5  S1  SING Y N 48 
A1A27 C7  C1  SING N N 49 
A1A27 N8  C33 SING Y N 50 
A1A27 C28 C29 SING Y N 51 
A1A27 C26 C31 DOUB Y N 52 
A1A27 C35 C34 SING N N 53 
A1A27 C2  S1  SING Y N 54 
A1A27 C2  N2  SING N N 55 
A1A27 C1  N2  DOUB N N 56 
A1A27 C1  N1  SING N N 57 
A1A27 C31 C30 SING Y N 58 
A1A27 C29 C30 DOUB Y N 59 
A1A27 C29 F2  SING N N 60 
A1A27 C4  H3  SING N N 61 
A1A27 C10 H6  SING N N 62 
A1A27 C12 H8  SING N N 63 
A1A27 C12 H7  SING N N 64 
A1A27 C13 H9  SING N N 65 
A1A27 C13 H10 SING N N 66 
A1A27 C15 H11 SING N N 67 
A1A27 C16 H12 SING N N 68 
A1A27 C17 H13 SING N N 69 
A1A27 C18 H14 SING N N 70 
A1A27 C19 H15 SING N N 71 
A1A27 C21 H16 SING N N 72 
A1A27 C22 H17 SING N N 73 
A1A27 C23 H18 SING N N 74 
A1A27 C23 H19 SING N N 75 
A1A27 C25 H21 SING N N 76 
A1A27 C25 H20 SING N N 77 
A1A27 C28 H23 SING N N 78 
A1A27 C30 H24 SING N N 79 
A1A27 C31 H25 SING N N 80 
A1A27 C32 H26 SING N N 81 
A1A27 C33 H27 SING N N 82 
A1A27 C34 H29 SING N N 83 
A1A27 C34 H28 SING N N 84 
A1A27 C35 H31 SING N N 85 
A1A27 C35 H30 SING N N 86 
A1A27 C36 H33 SING N N 87 
A1A27 C36 H32 SING N N 88 
A1A27 C37 H35 SING N N 89 
A1A27 C37 H34 SING N N 90 
A1A27 C9  H5  SING N N 91 
A1A27 N1  H2  SING N N 92 
A1A27 N1  H1  SING N N 93 
A1A27 N3  H4  SING N N 94 
A1A27 O4  H22 SING N N 95 
# 
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 
A1A27 SMILES           ACDLabs              14.52 "Fc1ccc(c(F)c1)C(O)(Cn1cncn1)CN1CCC(CC1)NC(=O)c1cc2N(C(=O)C(N)=Nc2s1)c1ccc2OCCN(c3ccccc3)c2c1"                                                                                                                                                                               
A1A27 InChI            InChI                1.06  "InChI=1S/C37H35F2N9O4S/c38-23-6-8-27(28(39)16-23)37(51,20-46-22-41-21-42-46)19-45-12-10-24(11-13-45)43-34(49)32-18-30-35(53-32)44-33(40)36(50)48(30)26-7-9-31-29(17-26)47(14-15-52-31)25-4-2-1-3-5-25/h1-9,16-18,21-22,24,51H,10-15,19-20H2,(H2,40,44)(H,43,49)/t37-/m0/s1" 
A1A27 InChIKey         InChI                1.06  LAWFFQRHZBSHCM-QNGWXLTQSA-N                                                                                                                                                                                                                                                  
A1A27 SMILES_CANONICAL CACTVS               3.385 "NC1=Nc2sc(cc2N(C1=O)c3ccc4OCCN(c5ccccc5)c4c3)C(=O)NC6CCN(CC6)C[C@](O)(Cn7cncn7)c8ccc(F)cc8F"                                                                                                                                                                                
A1A27 SMILES           CACTVS               3.385 "NC1=Nc2sc(cc2N(C1=O)c3ccc4OCCN(c5ccccc5)c4c3)C(=O)NC6CCN(CC6)C[C](O)(Cn7cncn7)c8ccc(F)cc8F"                                                                                                                                                                                 
A1A27 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2CCOc3c2cc(cc3)N4c5cc(sc5N=C(C4=O)N)C(=O)NC6CCN(CC6)C[C@](Cn7cncn7)(c8ccc(cc8F)F)O"                                                                                                                                                                              
A1A27 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2CCOc3c2cc(cc3)N4c5cc(sc5N=C(C4=O)N)C(=O)NC6CCN(CC6)CC(Cn7cncn7)(c8ccc(cc8F)F)O"                                                                                                                                                                                 
# 
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 
A1A27 "SYSTEMATIC NAME" ACDLabs              14.52 "(1P)-3-amino-N-{1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-yl}-2-oxo-1-(4-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,2-dihydrothieno[2,3-b]pyrazine-6-carboxamide"  
A1A27 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-azanyl-~{N}-[1-[(2~{S})-2-[2,4-bis(fluoranyl)phenyl]-2-oxidanyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-2-oxidanylidene-1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)thieno[2,3-b]pyrazine-6-carboxamide" 
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loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A27 "Create component" 2024-08-22 RCSB 
A1A27 "Initial release"  2025-09-17 RCSB 
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