data_A1JA1
# 
_chem_comp.id                                    A1JA1 
_chem_comp.name                                  "~{N}-[[1-[[3-[[4-[1-(2-azanylethanoyl)piperidin-4-yl]piperidin-1-yl]methyl]-5-[3,5-bis(chloranyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H47 Cl2 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-14 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        628.675 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JA1 
_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        9QWC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JA1 C10  C1  C  0 1 Y N N N N N 49.365 -33.229 -4.632  0.136   1.594  -0.151 C10  A1JA1 1  
A1JA1 N12  N1  N  0 1 N N N N N N 50.475 -34.715 -6.202  -1.836  3.003  0.024  N12  A1JA1 2  
A1JA1 C13  C2  C  0 1 N N N N N N 51.112 -34.897 -7.492  -2.337  2.323  1.225  C13  A1JA1 3  
A1JA1 C15  C3  C  0 1 N N N N N N 49.096 -36.156 -8.280  -4.495  1.878  0.052  C15  A1JA1 4  
A1JA1 C17  C4  C  0 1 N N N N N N 48.989 -36.848 -10.885 -6.622  1.432  -1.182 C17  A1JA1 5  
A1JA1 C20  C5  C  0 1 N N N N N N 46.977 -35.327 -13.560 -9.304  -0.671 -0.262 C20  A1JA1 6  
A1JA1 C21  C6  C  0 1 N N N N N N 46.095 -34.089 -13.710 -9.720  -1.505 0.923  C21  A1JA1 7  
A1JA1 C24  C7  C  0 1 N N N N N N 46.527 -35.441 -10.974 -6.964  -1.063 0.343  C24  A1JA1 8  
A1JA1 C26  C8  C  0 1 N N N N N N 48.457 -35.812 -7.011  -3.942  2.620  -1.168 C26  A1JA1 9  
A1JA1 C28  C9  C  0 1 Y N N N N N 49.928 -33.471 -3.373  0.097   0.462  0.643  C28  A1JA1 10 
A1JA1 C02  C10 C  0 1 Y N N N N N 44.479 -30.108 -2.820  4.983   4.413  -0.791 C02  A1JA1 11 
A1JA1 C03  C11 C  0 1 Y N N N N N 43.609 -30.357 -3.855  6.129   3.969  -0.152 C03  A1JA1 12 
A1JA1 C04  C12 C  0 1 Y N N N N N 43.975 -31.295 -4.787  6.089   2.837  0.643  C04  A1JA1 13 
A1JA1 C06  C13 C  0 1 Y N N N N N 45.160 -31.983 -4.718  4.904   2.144  0.803  C06  A1JA1 14 
A1JA1 C07  C14 C  0 1 Y N N N N N 46.007 -31.747 -3.657  3.749   2.586  0.162  C07  A1JA1 15 
A1JA1 C08  C15 C  0 1 Y N N N N N 47.363 -32.410 -3.538  2.474   1.845  0.330  C08  A1JA1 16 
A1JA1 C09  C16 C  0 1 Y N N N N N 48.087 -32.679 -4.693  1.319   2.288  -0.310 C09  A1JA1 17 
A1JA1 C11  C17 C  0 1 N N N N N N 50.124 -33.529 -5.960  -1.113  2.068  -0.848 C11  A1JA1 18 
A1JA1 C14  C18 C  0 1 N N N N N N 50.123 -35.187 -8.632  -3.335  1.237  0.819  C14  A1JA1 19 
A1JA1 C16  C19 C  0 1 N N N N N N 48.337 -36.419 -9.620  -5.467  0.790  -0.409 C16  A1JA1 20 
A1JA1 C18  C20 C  0 1 N N N N N N 47.988 -37.124 -11.999 -7.575  0.338  -1.672 C18  A1JA1 21 
A1JA1 C25  C21 C  0 1 N N N N N N 47.571 -35.170 -9.874  -6.018  0.048  0.811  C25  A1JA1 22 
A1JA1 C27  C22 C  0 1 N N N N N N 49.539 -35.758 -5.928  -2.926  3.666  -0.704 C27  A1JA1 23 
A1JA1 C29  C23 C  0 1 Y N N N N N 49.216 -33.179 -2.201  1.240   0.019  1.281  C29  A1JA1 24 
A1JA1 C30  C24 C  0 1 N N N N N N 49.842 -33.429 -0.802  1.190   -1.215 2.145  C30  A1JA1 25 
A1JA1 C32  C25 C  0 1 N N N N N N 51.470 -31.827 -0.972  1.214   -3.635 2.070  C32  A1JA1 26 
A1JA1 C33  C26 C  0 1 N N N N N N 52.191 -30.658 -0.274  1.391   -4.839 1.144  C33  A1JA1 27 
A1JA1 C34  C27 C  0 1 N N N N N N 52.579 -31.014 1.092   2.822   -4.852 0.599  C34  A1JA1 28 
A1JA1 C35  C28 C  0 1 N N N N N N 53.231 -29.805 1.765   2.988   -6.019 -0.376 C35  A1JA1 29 
A1JA1 C37  C29 C  0 1 N N N N N N 54.452 -29.262 3.855   4.769   -7.063 -1.670 C37  A1JA1 30 
A1JA1 C38  C30 C  0 1 N N N N N N 55.097 -29.791 5.125   6.208   -7.148 -2.111 C38  A1JA1 31 
A1JA1 C40  C31 C  0 1 N N N N N N 51.435 -31.497 1.853   3.094   -3.533 -0.131 C40  A1JA1 32 
A1JA1 C41  C32 C  0 1 N N N N N N 50.735 -32.664 1.114   2.867   -2.367 0.833  C41  A1JA1 33 
A1JA1 C42  C33 C  0 1 Y N N N N N 47.928 -32.643 -2.291  2.429   0.705  1.129  C42  A1JA1 34 
A1JA1 C43  C34 C  0 1 Y N N N N N 45.674 -30.796 -2.709  3.794   3.727  -0.637 C43  A1JA1 35 
A1JA1 N19  N2  N  0 1 N N N N N N 47.147 -35.918 -12.255 -7.996  -0.473 -0.521 N19  A1JA1 36 
A1JA1 N22  N3  N  0 1 N N N N N N 45.999 -33.683 -15.099 -11.186 -1.569 0.985  N22  A1JA1 37 
A1JA1 N31  N4  N  0 1 N N N N N N 50.322 -32.355 -0.243  1.484   -2.398 1.326  N31  A1JA1 38 
A1JA1 N36  N5  N  0 1 N N N N N N 53.867 -30.231 2.997   4.386   -6.103 -0.805 N36  A1JA1 39 
A1JA1 O23  O1  O  0 1 N N N N N N 47.537 -35.817 -14.488 -10.146 -0.179 -0.983 O23  A1JA1 40 
A1JA1 O39  O2  O  0 1 N N N N N N 54.438 -28.104 3.551   3.957   -7.857 -2.094 O39  A1JA1 41 
A1JA1 CL01 CL1 CL 0 0 N N N N N N 44.034 -28.891 -1.622  5.040   5.838  -1.781 CL01 A1JA1 42 
A1JA1 CL05 CL2 CL 0 0 N N N N N N 42.884 -31.580 -6.124  7.529   2.286  1.440  CL05 A1JA1 43 
A1JA1 H132 H2  H  0 0 N N N N N N 51.813 -35.741 -7.417  -1.502  1.868  1.759  H132 A1JA1 44 
A1JA1 H131 H3  H  0 0 N N N N N N 51.667 -33.980 -7.738  -2.831  3.047  1.873  H131 A1JA1 45 
A1JA1 H151 H4  H  0 0 N N N N N N 49.636 -37.094 -8.087  -5.017  2.581  0.701  H151 A1JA1 46 
A1JA1 H171 H5  H  0 0 N N N N N N 49.562 -37.767 -10.691 -7.161  2.118  -0.527 H171 A1JA1 47 
A1JA1 H172 H6  H  0 0 N N N N N N 49.673 -36.052 -11.216 -6.227  1.981  -2.037 H172 A1JA1 48 
A1JA1 H212 H7  H  0 0 N N N N N N 46.529 -33.265 -13.124 -9.316  -2.512 0.818  H212 A1JA1 49 
A1JA1 H211 H8  H  0 0 N N N N N N 45.088 -34.317 -13.332 -9.336  -1.053 1.837  H211 A1JA1 50 
A1JA1 H242 H9  H  0 0 N N N N N N 45.977 -34.510 -11.174 -6.402  -1.810 -0.217 H242 A1JA1 51 
A1JA1 H241 H10 H  0 0 N N N N N N 45.827 -36.210 -10.614 -7.433  -1.531 1.208  H241 A1JA1 52 
A1JA1 H262 H11 H  0 0 N N N N N N 47.966 -34.831 -7.095  -3.454  1.910  -1.836 H262 A1JA1 53 
A1JA1 H261 H12 H  0 0 N N N N N N 47.709 -36.576 -6.752  -4.758  3.114  -1.694 H261 A1JA1 54 
A1JA1 H281 H13 H  0 0 N N N N N N 50.922 -33.887 -3.304  -0.831  -0.077 0.765  H281 A1JA1 55 
A1JA1 H031 H14 H  0 0 N N N N N N 42.669 -29.832 -3.932  7.056   4.508  -0.275 H031 A1JA1 56 
A1JA1 H061 H15 H  0 0 N N N N N N 45.425 -32.698 -5.483  4.874   1.260  1.423  H061 A1JA1 57 
A1JA1 H091 H16 H  0 0 N N N N N N 47.651 -32.457 -5.656  1.348   3.171  -0.931 H091 A1JA1 58 
A1JA1 H111 H17 H  0 0 N N N N N N 51.037 -32.915 -5.957  -0.843  2.572  -1.776 H111 A1JA1 59 
A1JA1 H112 H18 H  0 0 N N N N N N 49.471 -33.210 -6.785  -1.751  1.213  -1.072 H112 A1JA1 60 
A1JA1 H141 H19 H  0 0 N N N N N N 50.688 -35.576 -9.492  -2.838  0.505  0.182  H141 A1JA1 61 
A1JA1 H142 H20 H  0 0 N N N N N N 49.630 -34.245 -8.913  -3.718  0.743  1.712  H142 A1JA1 62 
A1JA1 H161 H21 H  0 0 N N N N N N 47.591 -37.192 -9.384  -4.944  0.086  -1.057 H161 A1JA1 63 
A1JA1 H181 H22 H  0 0 N N N N N N 47.339 -37.962 -11.704 -8.449  0.795  -2.136 H181 A1JA1 64 
A1JA1 H182 H23 H  0 0 N N N N N N 48.532 -37.388 -12.918 -7.063  -0.294 -2.398 H182 A1JA1 65 
A1JA1 H252 H24 H  0 0 N N N N N N 48.257 -34.376 -10.204 -6.562  0.746  1.446  H252 A1JA1 66 
A1JA1 H251 H25 H  0 0 N N N N N N 47.062 -34.855 -8.951  -5.193  -0.390 1.373  H251 A1JA1 67 
A1JA1 H272 H26 H  0 0 N N N N N N 49.065 -35.571 -4.953  -3.417  4.384  -0.047 H272 A1JA1 68 
A1JA1 H271 H27 H  0 0 N N N N N N 50.070 -36.721 -5.899  -2.519  4.187  -1.571 H271 A1JA1 69 
A1JA1 H302 H28 H  0 0 N N N N N N 49.065 -33.846 -0.144  1.929   -1.132 2.942  H302 A1JA1 70 
A1JA1 H301 H29 H  0 0 N N N N N N 50.659 -34.158 -0.912  0.195   -1.313 2.581  H301 A1JA1 71 
A1JA1 H321 H30 H  0 0 N N N N N N 51.121 -31.477 -1.955  0.192   -3.615 2.449  H321 A1JA1 72 
A1JA1 H322 H31 H  0 0 N N N N N N 52.194 -32.644 -1.110  1.909   -3.714 2.907  H322 A1JA1 73 
A1JA1 H331 H32 H  0 0 N N N N N N 53.094 -30.400 -0.847  1.206   -5.758 1.701  H331 A1JA1 74 
A1JA1 H332 H33 H  0 0 N N N N N N 51.517 -29.790 -0.240  0.687   -4.767 0.315  H332 A1JA1 75 
A1JA1 H341 H34 H  0 0 N N N N N N 53.331 -31.815 1.043   3.525   -4.964 1.424  H341 A1JA1 76 
A1JA1 H352 H35 H  0 0 N N N N N N 53.986 -29.372 1.092   2.703   -6.949 0.118  H352 A1JA1 77 
A1JA1 H351 H36 H  0 0 N N N N N N 52.463 -29.050 1.989   2.350   -5.860 -1.246 H351 A1JA1 78 
A1JA1 H381 H37 H  0 0 N N N N N N 55.531 -28.954 5.692   6.784   -6.358 -1.629 H381 A1JA1 79 
A1JA1 H383 H38 H  0 0 N N N N N N 54.337 -30.295 5.740   6.617   -8.119 -1.829 H383 A1JA1 80 
A1JA1 H382 H39 H  0 0 N N N N N N 55.890 -30.507 4.863   6.264   -7.030 -3.193 H382 A1JA1 81 
A1JA1 H402 H40 H  0 0 N N N N N N 51.779 -31.848 2.837   4.125   -3.519 -0.484 H402 A1JA1 82 
A1JA1 H401 H41 H  0 0 N N N N N N 50.718 -30.674 1.988   2.417   -3.441 -0.980 H401 A1JA1 83 
A1JA1 H411 H42 H  0 0 N N N N N N 49.841 -32.948 1.689   3.554   -2.452 1.675  H411 A1JA1 84 
A1JA1 H412 H43 H  0 0 N N N N N N 51.432 -33.514 1.076   3.046   -1.426 0.313  H412 A1JA1 85 
A1JA1 H421 H44 H  0 0 N N N N N N 47.374 -32.411 -1.393  3.322   0.357  1.628  H421 A1JA1 86 
A1JA1 H431 H45 H  0 0 N N N N N N 46.344 -30.592 -1.887  2.900   4.076  -1.132 H431 A1JA1 87 
A1JA1 H221 H46 H  0 0 N N N N N N 45.418 -32.872 -15.170 -11.570 -1.924 0.123  H221 A1JA1 88 
A1JA1 H2   H47 H  0 1 N N N N N N 46.912 -33.470 -15.448 -11.490 -2.122 1.772  H2   A1JA1 89 
A1JA1 H361 H50 H  0 0 N N N N N N 53.893 -31.200 3.241   5.036   -5.468 -0.466 H361 A1JA1 90 
# 
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 
A1JA1 N22  C21  SING N N 1  
A1JA1 O23  C20  DOUB N N 2  
A1JA1 C21  C20  SING N N 3  
A1JA1 C20  N19  SING N N 4  
A1JA1 N19  C18  SING N N 5  
A1JA1 N19  C24  SING N N 6  
A1JA1 C18  C17  SING N N 7  
A1JA1 C24  C25  SING N N 8  
A1JA1 C17  C16  SING N N 9  
A1JA1 C25  C16  SING N N 10 
A1JA1 C16  C15  SING N N 11 
A1JA1 C14  C15  SING N N 12 
A1JA1 C14  C13  SING N N 13 
A1JA1 C15  C26  SING N N 14 
A1JA1 C13  N12  SING N N 15 
A1JA1 C26  C27  SING N N 16 
A1JA1 N12  C11  SING N N 17 
A1JA1 N12  C27  SING N N 18 
A1JA1 CL05 C04  SING N N 19 
A1JA1 C11  C10  SING N N 20 
A1JA1 C04  C06  DOUB Y N 21 
A1JA1 C04  C03  SING Y N 22 
A1JA1 C06  C07  SING Y N 23 
A1JA1 C09  C10  DOUB Y N 24 
A1JA1 C09  C08  SING Y N 25 
A1JA1 C10  C28  SING Y N 26 
A1JA1 C03  C02  DOUB Y N 27 
A1JA1 C07  C08  SING N N 28 
A1JA1 C07  C43  DOUB Y N 29 
A1JA1 C08  C42  DOUB Y N 30 
A1JA1 C28  C29  DOUB Y N 31 
A1JA1 C02  C43  SING Y N 32 
A1JA1 C02  CL01 SING N N 33 
A1JA1 C42  C29  SING Y N 34 
A1JA1 C29  C30  SING N N 35 
A1JA1 C32  C33  SING N N 36 
A1JA1 C32  N31  SING N N 37 
A1JA1 C30  N31  SING N N 38 
A1JA1 C33  C34  SING N N 39 
A1JA1 N31  C41  SING N N 40 
A1JA1 C34  C35  SING N N 41 
A1JA1 C34  C40  SING N N 42 
A1JA1 C41  C40  SING N N 43 
A1JA1 C35  N36  SING N N 44 
A1JA1 N36  C37  SING N N 45 
A1JA1 O39  C37  DOUB N N 46 
A1JA1 C37  C38  SING N N 47 
A1JA1 C13  H132 SING N N 48 
A1JA1 C13  H131 SING N N 49 
A1JA1 C15  H151 SING N N 50 
A1JA1 C17  H171 SING N N 51 
A1JA1 C17  H172 SING N N 52 
A1JA1 C21  H212 SING N N 53 
A1JA1 C21  H211 SING N N 54 
A1JA1 C24  H242 SING N N 55 
A1JA1 C24  H241 SING N N 56 
A1JA1 C26  H262 SING N N 57 
A1JA1 C26  H261 SING N N 58 
A1JA1 C28  H281 SING N N 59 
A1JA1 C03  H031 SING N N 60 
A1JA1 C06  H061 SING N N 61 
A1JA1 C09  H091 SING N N 62 
A1JA1 C11  H111 SING N N 63 
A1JA1 C11  H112 SING N N 64 
A1JA1 C14  H141 SING N N 65 
A1JA1 C14  H142 SING N N 66 
A1JA1 C16  H161 SING N N 67 
A1JA1 C18  H181 SING N N 68 
A1JA1 C18  H182 SING N N 69 
A1JA1 C25  H252 SING N N 70 
A1JA1 C25  H251 SING N N 71 
A1JA1 C27  H272 SING N N 72 
A1JA1 C27  H271 SING N N 73 
A1JA1 C30  H302 SING N N 74 
A1JA1 C30  H301 SING N N 75 
A1JA1 C32  H321 SING N N 76 
A1JA1 C32  H322 SING N N 77 
A1JA1 C33  H331 SING N N 78 
A1JA1 C33  H332 SING N N 79 
A1JA1 C34  H341 SING N N 80 
A1JA1 C35  H352 SING N N 81 
A1JA1 C35  H351 SING N N 82 
A1JA1 C38  H381 SING N N 83 
A1JA1 C38  H383 SING N N 84 
A1JA1 C38  H382 SING N N 85 
A1JA1 C40  H402 SING N N 86 
A1JA1 C40  H401 SING N N 87 
A1JA1 C41  H411 SING N N 88 
A1JA1 C41  H412 SING N N 89 
A1JA1 C42  H421 SING N N 90 
A1JA1 C43  H431 SING N N 91 
A1JA1 N22  H221 SING N N 92 
A1JA1 N22  H2   SING N N 93 
A1JA1 N36  H361 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 
A1JA1 InChI            InChI                1.06  "InChI=1S/C34H47Cl2N5O2/c1-24(42)38-21-25-2-8-39(9-3-25)22-26-14-27(16-30(15-26)31-17-32(35)19-33(36)18-31)23-40-10-4-28(5-11-40)29-6-12-41(13-7-29)34(43)20-37/h14-19,25,28-29H,2-13,20-23,37H2,1H3,(H,38,42)" 
A1JA1 InChIKey         InChI                1.06  OMGCBULJCZIGPC-UHFFFAOYSA-N                                                                                                                                                                                     
A1JA1 SMILES_CANONICAL CACTVS               3.385 "CC(=O)NC[C@@H]1CCN(CC1)Cc2cc(CN3CC[C@H](CC3)C4CCN(CC4)C(=O)CN)cc(c2)c5cc(Cl)cc(Cl)c5"                                                                                                                          
A1JA1 SMILES           CACTVS               3.385 "CC(=O)NC[CH]1CCN(CC1)Cc2cc(CN3CC[CH](CC3)C4CCN(CC4)C(=O)CN)cc(c2)c5cc(Cl)cc(Cl)c5"                                                                                                                             
A1JA1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCC(CC4)C5CCN(CC5)C(=O)CN"                                                                                                                                   
A1JA1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NCC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCC(CC4)C5CCN(CC5)C(=O)CN"                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1JA1 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[[1-[[3-[[4-[1-(2-azanylethanoyl)piperidin-4-yl]piperidin-1-yl]methyl]-5-[3,5-bis(chloranyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JA1 "Create component" 2025-04-14 PDBE 
A1JA1 "Initial release"  2025-12-24 RCSB 
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