data_A1JKC
# 
_chem_comp.id                                    A1JKC 
_chem_comp.name                                  "Hexavanadate (V6-Man) polyoxometalate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H46 N8 O33 V6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    8 
_chem_comp.pdbx_initial_date                     2025-07-16 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        1352.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JKC 
_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        9RZT 
_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 
A1JKC C1   C1  C 0 1 N N N N N N -12.184 -1.893  9.523  -7.234  0.339  -2.310 C1   A1JKC 1   
A1JKC C11  C2  C 0 1 N N N N N N -13.221 -2.970  9.834  -5.840  0.344  -1.739 C11  A1JKC 2   
A1JKC C14  C3  C 0 1 N N N N N N -15.259 -4.135  8.836  -3.632  1.353  -1.480 C14  A1JKC 3   
A1JKC C15  C4  C 0 1 N N N N N N -14.854 -5.503  9.411  -2.907  2.593  -1.984 C15  A1JKC 4   
A1JKC C16  C5  C 0 1 N N N N N N -16.492 -3.655  9.615  -3.731  1.384  0.040  C16  A1JKC 5   
A1JKC C17  C6  C 0 1 N N N N N N -15.544 -4.254  7.337  -2.919  0.091  -1.936 C17  A1JKC 6   
A1JKC C1B  C7  C 0 1 N N N N N N -24.709 -11.498 6.824  7.242   0.368  2.302  C1B  A1JKC 7   
A1JKC C3   C8  C 0 1 Y N N N N N -12.238 0.627   9.527  -9.142  -0.852 -1.195 C3   A1JKC 8   
A1JKC C3B  C9  C 0 1 Y N N N N N -27.185 -11.965 6.943  9.144   -0.837 1.193  C3B  A1JKC 9   
A1JKC C4   C10 C 0 1 Y N N N N N -13.070 1.515   10.159 -9.432  -2.150 -0.947 C4   A1JKC 10  
A1JKC C4B  C11 C 0 1 Y N N N N N -28.281 -11.265 6.518  9.434   -2.139 0.961  C4B  A1JKC 11  
A1JKC C7   C12 C 0 1 N N N N N N -13.069 3.005   10.134 -10.659 -2.683 -0.252 C7   A1JKC 12  
A1JKC C7B  C13 C 0 1 N N N N N N -29.738 -11.578 6.610  10.658  -2.680 0.268  C7B  A1JKC 13  
A1JKC N13  N1  N 0 1 N N N N N N -14.237 -3.075  8.974  -4.992  1.348  -2.038 N13  A1JKC 14  
A1JKC N2   N2  N 0 1 Y N N N N N -12.680 -0.590  9.893  -7.951  -0.848 -1.839 N2   A1JKC 15  
A1JKC N2B  N3  N 0 1 Y N N N N N -26.118 -11.213 6.611  7.957   -0.825 1.842  N2B  A1JKC 16  
A1JKC N5   N4  N 0 1 Y N N N N N -13.982 0.804   10.882 -8.416  -2.868 -1.439 N5   A1JKC 17  
A1JKC N5B  N5  N 0 1 Y N N N N N -27.835 -10.115 5.944  8.421   -2.850 1.468  N5B  A1JKC 18  
A1JKC N6   N6  N 0 1 Y N N N N N -13.745 -0.482  10.717 -7.557  -2.067 -1.965 N6   A1JKC 19  
A1JKC N6B  N7  N 0 1 Y N N N N N -26.518 -10.084 6.000  7.565   -2.043 1.987  N6B  A1JKC 20  
A1JKC O13  O1  O 0 1 N N N N N N -13.283 -3.344  11.004 -5.480  -0.555 -1.009 O13  A1JKC 21  
A1JKC O1A  O2  O 0 1 N N N N N N -16.959 -6.082  11.651 -2.364  3.788  0.518  O1A  A1JKC 22  
A1JKC O2A  O3  O 1 1 N N N N N N -17.681 -4.549  9.374  -2.491  1.371  0.671  O2A  A1JKC 23  
A1JKC O3A  O4  O 1 1 N N N N N N -15.872 -6.504  9.199  -1.602  2.706  -1.513 O3A  A1JKC 24  
A1JKC O4A  O5  O 0 1 N N N N N N -18.410 -3.146  7.210  -2.367  -1.045 0.570  O4A  A1JKC 25  
A1JKC O5A  O6  O 1 1 N N N N N N -16.611 -5.178  7.011  -1.608  -0.005 -1.487 O5A  A1JKC 26  
A1JKC O6A  O7  O 0 1 N N N N N N -14.765 -7.110  6.831  -0.785  1.331  -3.331 O6A  A1JKC 27  
A1JKC O7A  O8  O 0 1 N N N N N N -17.281 -7.432  5.809  0.847   0.033  -2.079 O7A  A1JKC 28  
A1JKC O8A  O9  O 0 1 N N N N N N -19.070 -5.487  5.994  -0.002  -1.246 0.036  O8A  A1JKC 29  
A1JKC O9A  O10 O 0 1 N N N N N N -16.526 -8.792  7.992  0.853   2.644  -2.101 O9A  A1JKC 30  
A1JKC V1A  V1  V 0 1 N N N N N N -18.171 -9.008  8.784  1.270   2.665  -0.306 V1A  A1JKC 31  
A1JKC V2A  V2  V 0 1 N N N N N N -20.365 -6.580  9.022  0.417   1.385  1.800  V2A  A1JKC 32  
A1JKC V3A  V3  V 0 1 N N N N N N -19.071 -7.313  6.103  1.266   0.051  -0.285 V3A  A1JKC 33  
A1JKC V4A  V4  V 0 1 N N N N N N -16.275 -7.110  7.334  -0.415  1.344  -1.791 V4A  A1JKC 34  
A1JKC V5A  V5  V 0 1 N N N N N N -18.481 -4.705  7.537  -1.268  0.064  0.310  V5A  A1JKC 35  
A1JKC V6A  V6  V 0 1 N N N N N N -17.613 -6.402  10.217 -1.266  2.672  0.283  V6A  A1JKC 36  
A1JKC C11B C14 C 0 0 N N N N N N -23.811 -10.310 7.188  5.845   0.364  1.736  C11B A1JKC 37  
A1JKC C14B C15 C 0 0 N N N N N N -21.393 -9.536  7.420  3.635   1.369  1.475  C14B A1JKC 38  
A1JKC C15B C16 C 0 0 N N N N N N -21.147 -9.498  8.934  2.913   2.613  1.964  C15B A1JKC 39  
A1JKC C16B C17 C 0 0 N N N N N N -20.115 -10.018 6.722  3.728   1.362  -0.044 C16B A1JKC 40  
A1JKC C17B C18 C 0 0 N N N N N N -21.773 -8.136  6.916  2.917   0.116  1.964  C17B A1JKC 41  
A1JKC C19B C19 C 0 0 N N R N N N -31.035 -13.341 5.674  12.697  -2.002 -0.794 C19B A1JKC 42  
A1JKC C19C C20 C 0 0 N N R N N N -11.231 4.325   9.312  -12.703 -1.992 0.791  C19C A1JKC 43  
A1JKC C21B C21 C 0 0 N N R N N N -33.033 -14.754 5.597  14.736  -3.223 -0.470 C21B A1JKC 44  
A1JKC C21C C22 C 0 0 N N R N N N -10.467 6.554   8.656  -14.740 -3.218 0.474  C21C A1JKC 45  
A1JKC C22B C23 C 0 0 N N R N N N -32.394 -15.565 4.486  15.579  -2.035 -0.939 C22B A1JKC 46  
A1JKC C22C C24 C 0 0 N N R N N N -9.192  5.967   8.051  -15.586 -2.024 0.923  C22C A1JKC 47  
A1JKC C23B C25 C 0 0 N N S N N N -31.632 -14.583 3.615  14.767  -1.206 -1.939 C23B A1JKC 48  
A1JKC C23C C26 C 0 0 N N S N N N -8.795  4.702   8.790  -14.779 -1.181 1.916  C23C A1JKC 49  
A1JKC C24B C27 C 0 0 N N R N N N -30.462 -14.051 4.436  13.458  -0.765 -1.276 C24B A1JKC 50  
A1JKC C24C C28 C 0 0 N N R N N N -9.932  3.688   8.799  -13.467 -0.748 1.253  C24C A1JKC 51  
A1JKC C25B C29 C 0 0 N N N N N N -33.894 -15.641 6.467  15.518  -4.023 0.575  C25B A1JKC 52  
A1JKC C25C C30 C 0 0 N N N N N N -10.981 7.725   7.853  -15.516 -4.032 -0.564 C25C A1JKC 53  
A1JKC N13B N8  N 0 0 N N N N N N -22.478 -10.500 7.095  4.998   1.372  2.027  N13B A1JKC 54  
A1JKC O10A O11 O 2 0 N N N N N N -18.347 -6.859  8.178  0.003   1.364  0.003  O10A A1JKC 55  
A1JKC O11A O12 O 0 0 N N N N N N -20.101 -4.885  8.334  -0.855  0.087  2.106  O11A A1JKC 56  
A1JKC O12A O13 O 0 0 N N N N N N -17.594 -8.216  10.357 0.003   3.973  -0.025 O12A A1JKC 57  
A1JKC O13A O14 O 0 0 N N N N N N -19.410 -6.246  10.548 -0.850  2.693  2.079  O13A A1JKC 58  
A1JKC O13B O15 O 0 0 N N N N N N -24.326 -9.387  7.827  5.482   -0.545 1.020  O13B A1JKC 59  
A1JKC O14A O16 O 0 0 N N N N N N -21.865 -6.515  9.523  0.787   1.399  3.339  O14A A1JKC 60  
A1JKC O15A O17 O 1 0 N N N N N N -20.049 -8.567  9.309  1.614   2.733  1.486  O15A A1JKC 61  
A1JKC O16A O18 O 0 0 N N N N N N -18.247 -10.584 9.112  2.369   3.774  -0.567 O16A A1JKC 62  
A1JKC O17A O19 O 1 0 N N N N N N -20.787 -7.192  7.144  1.604   0.027  1.512  O17A A1JKC 63  
A1JKC O18A O20 O 1 0 N N N N N N -19.006 -9.144  6.921  2.488   1.353  -0.677 O18A A1JKC 64  
A1JKC O18B O21 O 0 0 N N N N N N -29.943 -12.993 6.479  11.502  -1.596 -0.124 O18B A1JKC 65  
A1JKC O18C O22 O 0 0 N N N N N N -12.256 3.413   9.029  -11.505 -1.594 0.122  O18C A1JKC 66  
A1JKC O19A O23 O 0 0 N N N N N N -19.705 -7.801  4.695  2.364   -1.065 -0.518 O19A A1JKC 67  
A1JKC O20B O24 O 0 0 N N N N N N -31.976 -14.165 6.398  13.520  -2.744 0.109  O20B A1JKC 68  
A1JKC O20C O25 O 0 0 N N N N N N -11.522 5.572   8.667  -13.521 -2.746 -0.105 O20C A1JKC 69  
A1JKC O26B O26 O 0 0 N N N N N N -34.064 -16.941 5.891  14.781  -5.195 0.927  O26B A1JKC 70  
A1JKC O26C O27 O 0 0 N N N N N N -11.025 7.436   6.461  -14.777 -5.208 -0.897 O26C A1JKC 71  
A1JKC O27B O28 O 0 0 N N N N N N -29.641 -13.160 3.683  12.660  -0.052 -2.223 O27B A1JKC 72  
A1JKC O27C O29 O 0 0 N N N N N N -9.604  2.562   9.605  -12.674 -0.023 2.194  O27C A1JKC 73  
A1JKC O28B O30 O 0 0 N N N N N N -31.229 -15.125 2.351  15.519  -0.054 -2.327 O28B A1JKC 74  
A1JKC O28C O31 O 0 0 N N N N N N -7.647  4.133   8.160  -15.533 -0.025 2.285  O28C A1JKC 75  
A1JKC O29B O32 O 0 0 N N N N N N -31.509 -16.473 5.135  15.926  -1.222 0.184  O29B A1JKC 76  
A1JKC O29C O33 O 0 0 N N N N N N -9.398  5.679   6.668  -15.928 -1.227 -0.213 O29C A1JKC 77  
A1JKC H13B H1  H 0 0 N N N N N N -11.964 -1.904  8.445  -7.763  1.235  -1.987 H13B A1JKC 78  
A1JKC H14B H2  H 0 0 N N N N N N -11.264 -2.103  10.088 -7.180  0.322  -3.399 H14B A1JKC 79  
A1JKC H19B H3  H 0 0 N N N N N N -14.681 -5.396  10.492 -2.886  2.567  -3.078 H19B A1JKC 80  
A1JKC H20B H4  H 0 0 N N N N N N -13.925 -5.832  8.922  -3.471  3.478  -1.674 H20B A1JKC 81  
A1JKC H21B H5  H 0 0 N N N N N N -16.742 -2.633  9.294  -4.271  2.288  0.339  H21B A1JKC 82  
A1JKC H22B H6  H 0 0 N N N N N N -16.258 -3.654  10.690 -4.306  0.515  0.373  H22B A1JKC 83  
A1JKC H23B H7  H 0 0 N N N N N N -14.626 -4.596  6.837  -3.479  -0.777 -1.574 H23B A1JKC 84  
A1JKC H24B H8  H 0 0 N N N N N N -15.820 -3.259  6.957  -2.918  0.065  -3.030 H24B A1JKC 85  
A1JKC H101 H9  H 0 0 N N N N N N -24.638 -12.232 7.640  7.193   0.365  3.391  H101 A1JKC 86  
A1JKC H102 H10 H 0 0 N N N N N N -24.315 -11.941 5.897  7.768   1.260  1.963  H102 A1JKC 87  
A1JKC H15B H11 H 0 0 N N N N N N -11.407 0.855   8.876  -9.741  0.008  -0.936 H15B A1JKC 88  
A1JKC H16  H12 H 0 1 N N N N N N -27.177 -12.923 7.442  9.743   0.020  0.920  H16  A1JKC 89  
A1JKC H16B H13 H 0 0 N N N N N N -14.095 3.380   10.005 -11.199 -3.347 -0.928 H16B A1JKC 90  
A1JKC H17B H14 H 0 0 N N N N N N -12.651 3.397   11.073 -10.361 -3.235 0.639  H17B A1JKC 91  
A1JKC H14  H15 H 0 1 N N N N N N -30.122 -11.242 7.585  11.202  -3.335 0.950  H14  A1JKC 92  
A1JKC H15  H16 H 0 1 N N N N N N -30.275 -11.056 5.805  10.357  -3.244 -0.614 H15  A1JKC 93  
A1JKC HN2  H17 H 0 1 N N N N N N -14.320 -2.321  8.323  -5.279  2.068  -2.622 HN2  A1JKC 94  
A1JKC H21  H18 H 0 1 N N N N N N -22.071 -9.173  9.434  2.885   2.593  3.058  H21  A1JKC 95  
A1JKC H22  H19 H 0 1 N N N N N N -20.883 -10.510 9.274  3.485   3.493  1.654  H22  A1JKC 96  
A1JKC H41  H20 H 0 1 N N N N N N -19.854 -11.011 7.117  4.282   2.249  -0.365 H41  A1JKC 97  
A1JKC H42  H21 H 0 1 N N N N N N -20.313 -10.093 5.642  4.289   0.476  -0.357 H42  A1JKC 98  
A1JKC H51  H22 H 0 1 N N N N N N -21.961 -8.192  5.834  3.470   -0.763 1.620  H51  A1JKC 99  
A1JKC H52  H23 H 0 1 N N N N N N -22.691 -7.815  7.431  2.916   0.116  3.058  H52  A1JKC 100 
A1JKC H60  H24 H 0 1 N N N N N N -31.547 -12.429 5.332  12.441  -2.628 -1.649 H60  A1JKC 101 
A1JKC H60B H25 H 0 0 N N N N N N -11.141 4.477   10.398 -12.450 -2.605 1.656  H60B A1JKC 102 
A1JKC H61  H26 H 0 1 N N N N N N -33.657 -13.964 5.155  14.506  -3.865 -1.321 H61  A1JKC 103 
A1JKC H61B H27 H 0 0 N N N N N N -10.252 6.888   9.682  -14.514 -3.848 1.334  H61B A1JKC 104 
A1JKC H62  H28 H 0 1 N N N N N N -33.162 -16.088 3.898  16.487  -2.399 -1.420 H62  A1JKC 105 
A1JKC H62B H29 H 0 0 N N N N N N -8.384  6.705   8.161  -16.495 -2.383 1.405  H62B A1JKC 106 
A1JKC H63  H30 H 0 1 N N N N N N -32.303 -13.733 3.424  14.545  -1.811 -2.818 H63  A1JKC 107 
A1JKC H63B H31 H 0 0 N N N N N N -8.555  4.966   9.831  -14.560 -1.774 2.804  H63B A1JKC 108 
A1JKC H64  H32 H 0 1 N N N N N N -29.862 -14.907 4.778  13.680  -0.119 -0.426 H64  A1JKC 109 
A1JKC H64B H33 H 0 0 N N N N N N -10.103 3.358   7.764  -13.685 -0.115 0.394  H64B A1JKC 110 
A1JKC H65  H34 H 0 1 N N N N N N -33.416 -15.747 7.452  16.484  -4.312 0.162  H65  A1JKC 111 
A1JKC H66  H35 H 0 1 N N N N N N -34.882 -15.172 6.587  15.670  -3.409 1.463  H66  A1JKC 112 
A1JKC H65B H36 H 0 0 N N N N N N -11.996 7.974   8.197  -16.485 -4.316 -0.152 H65B A1JKC 113 
A1JKC H66B H37 H 0 0 N N N N N N -10.317 8.587   8.016  -15.665 -3.430 -1.461 H66B A1JKC 114 
A1JKC HN1  H38 H 0 1 N N N N N N -22.184 -11.398 6.768  5.288   2.099  2.599  HN1  A1JKC 115 
A1JKC H70  H39 H 0 1 N N N N N N -34.608 -17.472 6.461  15.217  -5.751 1.587  H70  A1JKC 116 
A1JKC H70B H40 H 0 0 N N N N N N -11.352 8.193   5.990  -15.210 -5.773 -1.551 H70B A1JKC 117 
A1JKC H67  H41 H 0 1 N N N N N N -29.295 -13.613 2.923  11.813  0.254  -1.872 H67  A1JKC 118 
A1JKC H67B H42 H 0 0 N N N N N N -8.800  2.168   9.287  -11.825 0.279  1.843  H67B A1JKC 119 
A1JKC H68  H43 H 0 1 N N N N N N -30.759 -14.463 1.857  15.064  0.517  -2.961 H68  A1JKC 120 
A1JKC H68B H44 H 0 0 N N N N N N -7.394  3.340   8.619  -15.081 0.555  2.913  H68B A1JKC 121 
A1JKC H69  H45 H 0 1 N N N N N N -31.076 -17.013 4.485  16.462  -0.449 -0.041 H69  A1JKC 122 
A1JKC H69B H46 H 0 0 N N N N N N -8.602  5.315   6.298  -16.465 -0.451 -0.001 H69B A1JKC 123 
# 
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 
A1JKC C1B  N2B  SING N N 1   
A1JKC C1B  C11B SING N N 2   
A1JKC N2B  C3B  SING Y N 3   
A1JKC N2B  N6B  SING Y N 4   
A1JKC C3B  C4B  DOUB Y N 5   
A1JKC C4B  N5B  SING Y N 6   
A1JKC C4B  C7B  SING N N 7   
A1JKC N5B  N6B  DOUB Y N 8   
A1JKC C7B  O18B SING N N 9   
A1JKC C11B O13B DOUB N N 10  
A1JKC C11B N13B SING N N 11  
A1JKC N13B C14B SING N N 12  
A1JKC C14B C15B SING N N 13  
A1JKC C14B C16B SING N N 14  
A1JKC C14B C17B SING N N 15  
A1JKC C15B O15A SING N N 16  
A1JKC C16B O18A SING N N 17  
A1JKC C17B O17A SING N N 18  
A1JKC O18B C19B SING N N 19  
A1JKC C19B C24B SING N N 20  
A1JKC C19B O20B SING N N 21  
A1JKC O20B C21B SING N N 22  
A1JKC C21B C22B SING N N 23  
A1JKC C21B C25B SING N N 24  
A1JKC C22B C23B SING N N 25  
A1JKC C22B O29B SING N N 26  
A1JKC C23B C24B SING N N 27  
A1JKC C23B O28B SING N N 28  
A1JKC C24B O27B SING N N 29  
A1JKC C25B O26B SING N N 30  
A1JKC O1A  V6A  DOUB N N 31  
A1JKC O2A  V5A  SING N N 32  
A1JKC O2A  V6A  SING N N 33  
A1JKC O2A  C16  SING N N 34  
A1JKC O3A  V4A  SING N N 35  
A1JKC O3A  V6A  SING N N 36  
A1JKC O3A  C15  SING N N 37  
A1JKC O4A  V5A  DOUB N N 38  
A1JKC O5A  V4A  SING N N 39  
A1JKC O5A  V5A  SING N N 40  
A1JKC O5A  C17  SING N N 41  
A1JKC O6A  V4A  DOUB N N 42  
A1JKC O7A  V3A  SING N N 43  
A1JKC O7A  V4A  SING N N 44  
A1JKC O8A  V3A  SING N N 45  
A1JKC O8A  V5A  SING N N 46  
A1JKC O9A  V1A  SING N N 47  
A1JKC O9A  V4A  SING N N 48  
A1JKC O10A V1A  SING N N 49  
A1JKC O10A V2A  SING N N 50  
A1JKC O10A V3A  SING N N 51  
A1JKC O10A V4A  SING N N 52  
A1JKC O10A V5A  SING N N 53  
A1JKC O10A V6A  SING N N 54  
A1JKC O11A V2A  SING N N 55  
A1JKC O11A V5A  SING N N 56  
A1JKC O12A V1A  SING N N 57  
A1JKC O12A V6A  SING N N 58  
A1JKC O13A V2A  SING N N 59  
A1JKC O13A V6A  SING N N 60  
A1JKC O14A V2A  DOUB N N 61  
A1JKC O15A V1A  SING N N 62  
A1JKC O15A V2A  SING N N 63  
A1JKC O16A V1A  DOUB N N 64  
A1JKC O17A V2A  SING N N 65  
A1JKC O17A V3A  SING N N 66  
A1JKC O18A V1A  SING N N 67  
A1JKC O18A V3A  SING N N 68  
A1JKC O19A V3A  DOUB N N 69  
A1JKC C1   N2   SING N N 70  
A1JKC C1   C11  SING N N 71  
A1JKC N2   C3   SING Y N 72  
A1JKC N2   N6   SING Y N 73  
A1JKC C3   C4   DOUB Y N 74  
A1JKC C4   N5   SING Y N 75  
A1JKC C4   C7   SING N N 76  
A1JKC N5   N6   DOUB Y N 77  
A1JKC C7   O18C SING N N 78  
A1JKC C11  O13  DOUB N N 79  
A1JKC C11  N13  SING N N 80  
A1JKC N13  C14  SING N N 81  
A1JKC C14  C15  SING N N 82  
A1JKC C14  C16  SING N N 83  
A1JKC C14  C17  SING N N 84  
A1JKC O18C C19C SING N N 85  
A1JKC C19C C24C SING N N 86  
A1JKC C19C O20C SING N N 87  
A1JKC O20C C21C SING N N 88  
A1JKC C21C C22C SING N N 89  
A1JKC C21C C25C SING N N 90  
A1JKC C22C C23C SING N N 91  
A1JKC C22C O29C SING N N 92  
A1JKC C23C C24C SING N N 93  
A1JKC C23C O28C SING N N 94  
A1JKC C24C O27C SING N N 95  
A1JKC C25C O26C SING N N 96  
A1JKC C1   H13B SING N N 97  
A1JKC C1   H14B SING N N 98  
A1JKC C15  H19B SING N N 99  
A1JKC C15  H20B SING N N 100 
A1JKC C16  H21B SING N N 101 
A1JKC C16  H22B SING N N 102 
A1JKC C17  H23B SING N N 103 
A1JKC C17  H24B SING N N 104 
A1JKC C1B  H101 SING N N 105 
A1JKC C1B  H102 SING N N 106 
A1JKC C3   H15B SING N N 107 
A1JKC C3B  H16  SING N N 108 
A1JKC C7   H16B SING N N 109 
A1JKC C7   H17B SING N N 110 
A1JKC C7B  H14  SING N N 111 
A1JKC C7B  H15  SING N N 112 
A1JKC N13  HN2  SING N N 113 
A1JKC C15B H21  SING N N 114 
A1JKC C15B H22  SING N N 115 
A1JKC C16B H41  SING N N 116 
A1JKC C16B H42  SING N N 117 
A1JKC C17B H51  SING N N 118 
A1JKC C17B H52  SING N N 119 
A1JKC C19B H60  SING N N 120 
A1JKC C19C H60B SING N N 121 
A1JKC C21B H61  SING N N 122 
A1JKC C21C H61B SING N N 123 
A1JKC C22B H62  SING N N 124 
A1JKC C22C H62B SING N N 125 
A1JKC C23B H63  SING N N 126 
A1JKC C23C H63B SING N N 127 
A1JKC C24B H64  SING N N 128 
A1JKC C24C H64B SING N N 129 
A1JKC C25B H65  SING N N 130 
A1JKC C25B H66  SING N N 131 
A1JKC C25C H65B SING N N 132 
A1JKC C25C H66B SING N N 133 
A1JKC N13B HN1  SING N N 134 
A1JKC O26B H70  SING N N 135 
A1JKC O26C H70B SING N N 136 
A1JKC O27B H67  SING N N 137 
A1JKC O27C H67B SING N N 138 
A1JKC O28B H68  SING N N 139 
A1JKC O28C H68B SING N N 140 
A1JKC O29B H69  SING N N 141 
A1JKC O29C H69B SING N N 142 
# 
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 
A1JKC InChI            InChI                1.06  "InChI=1S/2C15H23N4O10.13O.6V/c2*20-3-9-11(25)12(26)13(27)14(29-9)28-4-8-1-19(18-17-8)2-10(24)16-15(5-21,6-22)7-23;;;;;;;;;;;;;;;;;;;/h2*1,9,11-14,20,25-27H,2-7H2,(H,16,24);;;;;;;;;;;;;;;;;;;/q2*+3;;;;;;;;;;;;;+2;;;;;;/t2*9-,11+,12+,13-,14-;;;;;;;;;;;;;;;;;;;/m11.................../s1"       
A1JKC InChIKey         InChI                1.06  WGDAXUJCJKRWCR-DZQLIPTBSA-N                                                                                                                                                                                                                                                                          
A1JKC SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@@H](OCc2cn(CC(=O)NC34C[O+]5[V]678(=O)O[V]9%10%11(=O)O[V]5%12%13(=O)O[V]%14%15%16(=O)O[V]%17(=O)(O[V]%18(=O)(O6)([O+]9CC(C[O+]%10%14)(C[O+]%15%18)NC(=O)Cn%19cc(CO[C@@H]%20O[C@H](CO)[C@H](O)[C@H](O)[C@H]%20O)nn%19)[O++]7%11%12%16%17)([O+]8C3)[O+]%13C4)nn2)[C@H](O)[C@@H](O)[C@H]1O" 
A1JKC SMILES           CACTVS               3.385 "OC[CH]1O[CH](OCc2cn(CC(=O)NC34C[O+]5[V]678(=O)O[V]9%10%11(=O)O[V]5%12%13(=O)O[V]%14%15%16(=O)O[V]%17(=O)(O[V]%18(=O)(O6)([O+]9CC(C[O+]%10%14)(C[O+]%15%18)NC(=O)Cn%19cc(CO[CH]%20O[CH](CO)[CH](O)[CH](O)[CH]%20O)nn%19)[O++]7%11%12%16%17)([O+]8C3)[O+]%13C4)nn2)[CH](O)[CH](O)[CH]1O"              
A1JKC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(nnn1CC(=O)NC23C[O+]4[V]567(=O)O[V]891(=O)[O+2]55%10%11[V]44(=O)(O8)O[V]558(=O)[O+]9CC9(C[O+]1[V]%10(=O)(O6)([O+]5C9)O[V]%11(=O)(O8)([O+]7C2)[O+]4C3)NC(=O)Cn1cc(nn1)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O"                                  
A1JKC SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(nnn1CC(=O)NC23C[O+]4[V]567(=O)O[V]891(=O)[O+2]55%10%11[V]44(=O)(O8)O[V]558(=O)[O+]9CC9(C[O+]1[V]%10(=O)(O6)([O+]5C9)O[V]%11(=O)(O8)([O+]7C2)[O+]4C3)NC(=O)Cn1cc(nn1)COC1C(C(C(C(O1)CO)O)O)O)COC1C(C(C(C(O1)CO)O)O)O"                                                                            
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JKC "Create component" 2025-07-16 PDBE 
A1JKC "Initial release"  2025-10-01 RCSB 
# 
