data_A1JKF
# 
_chem_comp.id                                    A1JKF 
_chem_comp.name                                  "Hexavanadate (V6-Hex) polyoxometalate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H38 N8 O21 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                        1080.249 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JKF 
_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        9RZR 
_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 
A1JKF C1   C1  C 0 1 N N N N N N 4.813 -9.524  22.545 -7.491  0.039  -1.258 C1   A1JKF 1  
A1JKF C10  C2  C 0 1 N N N N N N 3.610 -6.385  27.394 -13.347 -5.575 0.548  C10  A1JKF 2  
A1JKF C11  C3  C 0 1 N N N N N N 5.494 -10.851 22.226 -6.029  0.043  -0.891 C11  A1JKF 3  
A1JKF C14  C4  C 0 1 N N N N N N 5.067 -12.997 21.051 -3.806  1.049  -0.948 C14  A1JKF 4  
A1JKF C15  C5  C 0 1 N N N N N N 6.529 -13.146 20.589 -3.160  2.290  -1.548 C15  A1JKF 5  
A1JKF C16  C6  C 0 1 N N N N N N 4.861 -13.847 22.320 -3.688  1.078  0.571  C16  A1JKF 6  
A1JKF C17  C7  C 0 1 N N N N N N 4.085 -13.347 19.935 -3.167  -0.212 -1.503 C17  A1JKF 7  
A1JKF C1B  C8  C 0 1 N N N N N N 6.751 -24.490 17.943 7.494   0.051  1.243  C1B  A1JKF 8  
A1JKF C3   C9  C 0 1 Y N N N N N 4.991 -8.175  24.647 -9.221  -1.152 0.116  C3   A1JKF 9  
A1JKF C3B  C10 C 0 1 Y N N N N N 5.732 -26.264 19.408 9.219   -1.153 -0.127 C3B  A1JKF 10 
A1JKF C4   C11 C 0 1 Y N N N N N 6.041 -7.525  25.233 -9.474  -2.451 0.401  C4   A1JKF 11 
A1JKF C4B  C12 C 0 1 Y N N N N N 6.278 -27.312 20.091 9.471   -2.455 -0.401 C4B  A1JKF 12 
A1JKF C7   C13 C 0 1 N N N N N N 6.112 -6.723  26.489 -10.590 -2.984 1.262  C7   A1JKF 13 
A1JKF C7B  C14 C 0 1 N N N N N N 5.619 -28.334 20.954 10.583  -2.996 -1.262 C7B  A1JKF 14 
A1JKF C8   C15 C 0 1 N N N N N N 5.621 -5.298  26.310 -11.402 -4.009 0.468  C8   A1JKF 15 
A1JKF C8B  C16 C 0 1 N N N N N N 5.225 -27.786 22.317 11.400  -4.012 -0.461 C8B  A1JKF 16 
A1JKF C9   C17 C 0 1 N N N N N N 4.220 -5.102  26.870 -12.535 -4.550 1.342  C9   A1JKF 17 
A1JKF C9B  C18 C 0 1 N N N N N N 4.421 -28.779 23.147 12.529  -4.562 -1.336 C9B  A1JKF 18 
A1JKF N13  N1  N 0 1 N N N N N N 4.804 -11.603 21.388 -5.232  1.046  -1.307 N13  A1JKF 19 
A1JKF N2   N2  N 0 1 Y N N N N N 5.493 -8.735  23.536 -8.134  -1.148 -0.691 N2   A1JKF 20 
A1JKF N2B  N3  N 0 1 Y N N N N N 6.766 -25.658 18.794 8.136   -1.142 0.684  N2B  A1JKF 21 
A1JKF N5   N4  N 0 1 Y N N N N N 7.129 -7.718  24.444 -8.539  -3.168 -0.232 N5   A1JKF 22 
A1JKF N5B  N5  N 0 1 Y N N N N N 7.620 -27.295 19.866 8.540   -3.166 0.244  N5B  A1JKF 23 
A1JKF N6   N6  N 0 1 Y N N N N N 6.799 -8.455  23.404 -7.764  -2.367 -0.874 N6   A1JKF 24 
A1JKF N6B  N7  N 0 1 Y N N N N N 7.922 -26.287 19.070 7.767   -2.359 0.882  N6B  A1JKF 25 
A1JKF O13  O1  O 0 1 N N N N N N 6.334 -11.309 22.995 -5.570  -0.859 -0.221 O13  A1JKF 26 
A1JKF O1A  O2  O 0 1 N N N N N N 7.631 -15.073 22.702 -2.264  3.480  0.853  O1A  A1JKF 27 
A1JKF O2A  O3  O 1 1 N N N N N N 5.009 -15.302 21.991 -2.370  1.063  1.019  O2A  A1JKF 28 
A1JKF O3A  O4  O 1 1 N N N N N N 6.797 -14.492 20.178 -1.801  2.401  -1.268 O3A  A1JKF 29 
A1JKF O4A  O5  O 0 1 N N N N N N 2.391 -15.519 21.377 -2.264  -1.353 0.896  O4A  A1JKF 30 
A1JKF O5A  O6  O 1 1 N N N N N N 4.236 -14.712 19.494 -1.805  -0.310 -1.245 O5A  A1JKF 31 
A1JKF O6A  O7  O 0 1 N N N N N N 6.056 -13.857 17.661 -1.252  1.029  -3.186 O6A  A1JKF 32 
A1JKF O7A  O8  O 0 1 N N N N N N 4.883 -16.276 17.469 0.540   -0.272 -2.182 O7A  A1JKF 33 
A1JKF O8A  O9  O 0 1 N N N N N N 3.093 -17.103 19.291 0.000   -1.555 0.030  O8A  A1JKF 34 
A1JKF O9A  O10 O 0 1 N N N N N N 7.467 -16.063 18.166 0.545   2.339  -2.200 O9A  A1JKF 35 
A1JKF V1A  V1  V 0 1 N N N N N N 7.658 -17.594 19.150 1.214   2.357  -0.483 V1A  A1JKF 36 
A1JKF V2A  V2  V 0 1 N N N N N N 5.449 -18.580 21.353 0.669   1.073  1.721  V2A  A1JKF 37 
A1JKF V3A  V3  V 0 1 N N N N N N 4.455 -17.822 18.327 1.211   -0.257 -0.466 V3A  A1JKF 38 
A1JKF V4A  V4  V 0 1 N N N N N N 5.917 -15.177 18.521 -0.667  1.039  -1.715 V4A  A1JKF 39 
A1JKF V5A  V5  V 0 1 N N N N N N 3.704 -16.188 20.757 -1.212  -0.244 0.485  V5A  A1JKF 40 
A1JKF V6A  V6  V 0 1 N N N N N N 6.871 -15.934 21.563 -1.212  2.364  0.462  V6A  A1JKF 41 
A1JKF C10B C19 C 0 0 N N N N N N 4.162 -28.325 24.565 13.345  -5.578 -0.535 C10B A1JKF 42 
A1JKF C11B C20 C 0 0 N N N N N N 6.348 -23.250 18.742 6.031   0.049  0.883  C11B A1JKF 43 
A1JKF C14B C21 C 0 0 N N N N N N 6.267 -20.736 18.718 3.807   1.055  0.941  C14B A1JKF 44 
A1JKF C15B C22 C 0 0 N N N N N N 7.263 -20.479 19.859 3.164   2.299  1.530  C15B A1JKF 45 
A1JKF C16B C23 C 0 0 N N N N N N 6.503 -19.799 17.525 3.683   1.051  -0.576 C16B A1JKF 46 
A1JKF C17B C24 C 0 0 N N N N N N 4.831 -20.583 19.254 3.166   -0.197 1.525  C17B A1JKF 47 
A1JKF N13B N8  N 0 0 N N N N N N 6.475 -22.078 18.133 5.235   1.057  1.292  N13B A1JKF 48 
A1JKF O10A O11 O 2 0 N N N N N N 5.684 -16.893 19.958 0.003   1.056  0.002  O10A A1JKF 49 
A1JKF O11A O12 O 0 0 N N N N N N 3.871 -17.707 21.722 -0.547  -0.225 2.203  O11A A1JKF 50 
A1JKF O12A O13 O 0 0 N N N N N N 8.250 -16.682 20.644 0.001   3.664  -0.021 O12A A1JKF 51 
A1JKF O13A O14 O 0 0 N N N N N N 6.463 -17.495 22.427 -0.545  2.382  2.180  O13A A1JKF 52 
A1JKF O13B O15 O 0 0 N N N N N N 5.647 -23.398 19.748 5.570   -0.859 0.224  O13B A1JKF 53 
A1JKF O14A O16 O 0 0 N N N N N N 5.349 -19.911 22.231 1.254   1.084  3.191  O14A A1JKF 54 
A1JKF O15A O17 O 1 0 N N N N N N 7.122 -19.096 20.349 1.810   2.421  1.242  O15A A1JKF 55 
A1JKF O16A O18 O 0 0 N N N N N N 8.975 -18.286 18.546 2.266   3.465  -0.896 O16A A1JKF 56 
A1JKF O17A O19 O 1 0 N N N N N N 4.575 -19.285 19.685 1.801   -0.285 1.265  O17A A1JKF 57 
A1JKF O18A O20 O 1 0 N N N N N N 6.317 -18.439 17.857 2.366   1.044  -1.026 O18A A1JKF 58 
A1JKF O19A O21 O 0 0 N N N N N N 3.714 -18.685 17.183 2.263   -1.374 -0.855 O19A A1JKF 59 
A1JKF H20  H1  H 0 1 N N N N N N 3.798 -9.737  22.911 -7.967  0.936  -0.860 H20  A1JKF 60 
A1JKF H21  H2  H 0 1 N N N N N N 4.753 -8.936  21.618 -7.593  0.024  -2.343 H21  A1JKF 61 
A1JKF H29  H3  H 0 1 N N N N N N 2.602 -6.180  27.784 -13.767 -5.098 -0.338 H29  A1JKF 62 
A1JKF H30  H4  H 0 1 N N N N N N 3.545 -7.120  26.578 -12.698 -6.397 0.245  H30  A1JKF 63 
A1JKF H31  H5  H 0 1 N N N N N N 4.240 -6.788  28.201 -14.154 -5.961 1.171  H31  A1JKF 64 
A1JKF H33  H6  H 0 1 N N N N N N 7.199 -12.883 21.421 -3.295  2.266  -2.634 H33  A1JKF 65 
A1JKF H34  H7  H 0 1 N N N N N N 6.711 -12.467 19.743 -3.673  3.175  -1.159 H34  A1JKF 66 
A1JKF H35  H8  H 0 1 N N N N N N 3.853 -13.665 22.721 -4.179  1.982  0.945  H35  A1JKF 67 
A1JKF H36  H9  H 0 1 N N N N N N 5.612 -13.565 23.073 -4.210  0.208  0.980  H36  A1JKF 68 
A1JKF H37  H10 H 0 1 N N N N N N 4.263 -12.676 19.082 -3.670  -1.081 -1.067 H37  A1JKF 69 
A1JKF H38  H11 H 0 1 N N N N N N 3.059 -13.205 20.306 -3.322  -0.236 -2.586 H38  A1JKF 70 
A1JKF H1   H12 H 0 1 N N N N N N 7.755 -24.337 17.520 7.602   0.046  2.328  H1   A1JKF 71 
A1JKF H2   H13 H 0 1 N N N N N N 6.029 -24.646 17.128 7.968   0.943  0.834  H2   A1JKF 72 
A1JKF H22  H14 H 0 1 N N N N N N 3.973 -8.227  25.003 -9.777  -0.292 0.459  H22  A1JKF 73 
A1JKF H3   H15 H 0 1 N N N N N N 4.691 -25.981 19.368 9.773   -0.297 -0.482 H3   A1JKF 74 
A1JKF H23  H16 H 0 1 N N N N N N 5.493 -7.214  27.254 -10.170 -3.461 2.148  H23  A1JKF 75 
A1JKF H24  H17 H 0 1 N N N N N N 7.158 -6.694  26.828 -11.239 -2.162 1.566  H24  A1JKF 76 
A1JKF H4   H18 H 0 1 N N N N N N 4.713 -28.694 20.444 10.159  -3.481 -2.141 H4   A1JKF 77 
A1JKF H5   H19 H 0 1 N N N N N N 6.315 -29.173 21.100 11.231  -2.177 -1.577 H5   A1JKF 78 
A1JKF H25  H20 H 0 1 N N N N N N 6.310 -4.617  26.831 -11.823 -3.532 -0.417 H25  A1JKF 79 
A1JKF H26  H21 H 0 1 N N N N N N 5.611 -5.058  25.236 -10.753 -4.830 0.165  H26  A1JKF 80 
A1JKF H6   H22 H 0 1 N N N N N N 6.141 -27.528 22.869 11.824  -3.526 0.417  H6   A1JKF 81 
A1JKF H7   H23 H 0 1 N N N N N N 4.618 -26.880 22.169 10.753  -4.831 -0.147 H7   A1JKF 82 
A1JKF H27  H24 H 0 1 N N N N N N 4.270 -4.375  27.694 -13.184 -3.729 1.646  H27  A1JKF 83 
A1JKF H28  H25 H 0 1 N N N N N N 3.575 -4.707  26.071 -12.115 -5.027 2.228  H28  A1JKF 84 
A1JKF H8   H26 H 0 1 N N N N N N 3.452 -28.939 22.652 12.105  -5.047 -2.214 H8   A1JKF 85 
A1JKF H9   H27 H 0 1 N N N N N N 4.975 -29.729 23.183 13.176  -3.743 -1.650 H9   A1JKF 86 
A1JKF H32  H28 H 0 1 N N N N N N 4.021 -11.172 20.939 -5.599  1.767  -1.842 H32  A1JKF 87 
A1JKF H10  H29 H 0 1 N N N N N N 3.579 -29.092 25.096 14.150  -5.969 -1.158 H10  A1JKF 88 
A1JKF H11  H30 H 0 1 N N N N N N 5.121 -28.171 25.081 13.770  -5.092 0.343  H11  A1JKF 89 
A1JKF H12  H31 H 0 1 N N N N N N 3.597 -27.381 24.550 12.698  -6.397 -0.221 H12  A1JKF 90 
A1JKF H14  H32 H 0 1 N N N N N N 7.062 -21.180 20.683 3.292   2.278  2.617  H14  A1JKF 91 
A1JKF H15  H33 H 0 1 N N N N N N 8.288 -20.632 19.489 3.687   3.180  1.143  H15  A1JKF 92 
A1JKF H16  H34 H 0 1 N N N N N N 7.534 -19.937 17.168 4.186   1.938  -0.972 H16  A1JKF 93 
A1JKF H17  H35 H 0 1 N N N N N N 5.799 -20.065 16.723 4.193   0.165  -0.967 H17  A1JKF 94 
A1JKF H18  H36 H 0 1 N N N N N N 4.123 -20.838 18.452 3.663   -1.076 1.105  H18  A1JKF 95 
A1JKF H19  H37 H 0 1 N N N N N N 4.691 -21.273 20.099 3.320   -0.200 2.608  H19  A1JKF 96 
A1JKF H13  H38 H 0 1 N N N N N N 6.741 -22.105 17.170 5.604   1.783  1.819  H13  A1JKF 97 
# 
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 
A1JKF C1B  N2B  SING N N 1   
A1JKF C1B  C11B SING N N 2   
A1JKF N2B  C3B  SING Y N 3   
A1JKF N2B  N6B  SING Y N 4   
A1JKF C3B  C4B  DOUB Y N 5   
A1JKF C4B  N5B  SING Y N 6   
A1JKF C4B  C7B  SING N N 7   
A1JKF N5B  N6B  DOUB Y N 8   
A1JKF C7B  C8B  SING N N 9   
A1JKF C8B  C9B  SING N N 10  
A1JKF C9B  C10B SING N N 11  
A1JKF C11B O13B DOUB N N 12  
A1JKF C11B N13B SING N N 13  
A1JKF N13B C14B SING N N 14  
A1JKF C14B C15B SING N N 15  
A1JKF C14B C16B SING N N 16  
A1JKF C14B C17B SING N N 17  
A1JKF C15B O15A SING N N 18  
A1JKF C16B O18A SING N N 19  
A1JKF C17B O17A SING N N 20  
A1JKF O1A  V6A  DOUB N N 21  
A1JKF O2A  V5A  SING N N 22  
A1JKF O2A  V6A  SING N N 23  
A1JKF O2A  C16  SING N N 24  
A1JKF O3A  V4A  SING N N 25  
A1JKF O3A  V6A  SING N N 26  
A1JKF O3A  C15  SING N N 27  
A1JKF O4A  V5A  DOUB N N 28  
A1JKF O5A  V4A  SING N N 29  
A1JKF O5A  V5A  SING N N 30  
A1JKF O5A  C17  SING N N 31  
A1JKF O6A  V4A  DOUB N N 32  
A1JKF O7A  V3A  SING N N 33  
A1JKF O7A  V4A  SING N N 34  
A1JKF O8A  V3A  SING N N 35  
A1JKF O8A  V5A  SING N N 36  
A1JKF O9A  V1A  SING N N 37  
A1JKF O9A  V4A  SING N N 38  
A1JKF O10A V1A  SING N N 39  
A1JKF O10A V2A  SING N N 40  
A1JKF O10A V3A  SING N N 41  
A1JKF O10A V4A  SING N N 42  
A1JKF O10A V5A  SING N N 43  
A1JKF O10A V6A  SING N N 44  
A1JKF O11A V2A  SING N N 45  
A1JKF O11A V5A  SING N N 46  
A1JKF O12A V1A  SING N N 47  
A1JKF O12A V6A  SING N N 48  
A1JKF O13A V2A  SING N N 49  
A1JKF O13A V6A  SING N N 50  
A1JKF O14A V2A  DOUB N N 51  
A1JKF O15A V1A  SING N N 52  
A1JKF O15A V2A  SING N N 53  
A1JKF O16A V1A  DOUB N N 54  
A1JKF O17A V2A  SING N N 55  
A1JKF O17A V3A  SING N N 56  
A1JKF O18A V1A  SING N N 57  
A1JKF O18A V3A  SING N N 58  
A1JKF O19A V3A  DOUB N N 59  
A1JKF C1   N2   SING N N 60  
A1JKF C1   C11  SING N N 61  
A1JKF N2   C3   SING Y N 62  
A1JKF N2   N6   SING Y N 63  
A1JKF C3   C4   DOUB Y N 64  
A1JKF C4   N5   SING Y N 65  
A1JKF C4   C7   SING N N 66  
A1JKF N5   N6   DOUB Y N 67  
A1JKF C7   C8   SING N N 68  
A1JKF C8   C9   SING N N 69  
A1JKF C9   C10  SING N N 70  
A1JKF C11  O13  DOUB N N 71  
A1JKF C11  N13  SING N N 72  
A1JKF N13  C14  SING N N 73  
A1JKF C14  C15  SING N N 74  
A1JKF C14  C16  SING N N 75  
A1JKF C14  C17  SING N N 76  
A1JKF C1   H20  SING N N 77  
A1JKF C1   H21  SING N N 78  
A1JKF C10  H29  SING N N 79  
A1JKF C10  H30  SING N N 80  
A1JKF C10  H31  SING N N 81  
A1JKF C15  H33  SING N N 82  
A1JKF C15  H34  SING N N 83  
A1JKF C16  H35  SING N N 84  
A1JKF C16  H36  SING N N 85  
A1JKF C17  H37  SING N N 86  
A1JKF C17  H38  SING N N 87  
A1JKF C1B  H1   SING N N 88  
A1JKF C1B  H2   SING N N 89  
A1JKF C3   H22  SING N N 90  
A1JKF C3B  H3   SING N N 91  
A1JKF C7   H23  SING N N 92  
A1JKF C7   H24  SING N N 93  
A1JKF C7B  H4   SING N N 94  
A1JKF C7B  H5   SING N N 95  
A1JKF C8   H25  SING N N 96  
A1JKF C8   H26  SING N N 97  
A1JKF C8B  H6   SING N N 98  
A1JKF C8B  H7   SING N N 99  
A1JKF C9   H27  SING N N 100 
A1JKF C9   H28  SING N N 101 
A1JKF C9B  H8   SING N N 102 
A1JKF C9B  H9   SING N N 103 
A1JKF N13  H32  SING N N 104 
A1JKF C10B H10  SING N N 105 
A1JKF C10B H11  SING N N 106 
A1JKF C10B H12  SING N N 107 
A1JKF C15B H14  SING N N 108 
A1JKF C15B H15  SING N N 109 
A1JKF C16B H16  SING N N 110 
A1JKF C16B H17  SING N N 111 
A1JKF C17B H18  SING N N 112 
A1JKF C17B H19  SING N N 113 
A1JKF N13B H13  SING N N 114 
# 
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 
A1JKF InChI            InChI                1.06  "InChI=1S/2C12H19N4O4.13O.6V/c2*1-2-3-4-10-5-16(15-14-10)6-11(20)13-12(7-17,8-18)9-19;;;;;;;;;;;;;;;;;;;/h2*5H,2-4,6-9H2,1H3,(H,13,20);;;;;;;;;;;;;;;;;;;/q2*+3;;;;;;;;;;;;;+2;;;;;;"                           
A1JKF InChIKey         InChI                1.06  VXUGKNCLVBNDIT-UHFFFAOYSA-N                                                                                                                                                                                     
A1JKF SMILES_CANONICAL CACTVS               3.385 "CCCCc1cn(CC(=O)NC23C[O+]4[V]567(=O)O[V]89%10(=O)O[V]4%11%12(=O)O[V]%13%14%15(=O)O[V]%16(=O)(O[V]%17(=O)(O5)([O+]8CC(C[O+]9%13)(C[O+]%14%17)NC(=O)Cn%18cc(CCCC)nn%18)[O++]6%10%11%15%16)([O+]7C2)[O+]%12C3)nn1" 
A1JKF SMILES           CACTVS               3.385 "CCCCc1cn(CC(=O)NC23C[O+]4[V]567(=O)O[V]89%10(=O)O[V]4%11%12(=O)O[V]%13%14%15(=O)O[V]%16(=O)(O[V]%17(=O)(O5)([O+]8CC(C[O+]9%13)(C[O+]%14%17)NC(=O)Cn%18cc(CCCC)nn%18)[O++]6%10%11%15%16)([O+]7C2)[O+]%12C3)nn1" 
A1JKF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCc1cn(nn1)CC(=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)CCCC"                             
A1JKF SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCc1cn(nn1)CC(=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)CCCC"                             
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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 
A1JKF "Create component" 2025-07-16 PDBE 
A1JKF "Initial release"  2025-10-01 RCSB 
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