data_A1CAN
# 
_chem_comp.id                                    A1CAN 
_chem_comp.name                                  "S-{(3R,5S,9S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (3S,7R,11R)-3,7,11,15-tetramethylhexadecanethioate (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H74 N7 O17 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-23 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        1062.049 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CAN 
_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        9NGJ 
_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 
A1CAN C10 C1  C 0 1 N N N N N N 157.197 166.718 134.481 -16.034 1.699  0.422  C10 A1CAN 1   
A1CAN C13 C2  C 0 1 N N N N N N 154.763 164.892 135.466 -14.049 -0.165 1.644  C13 A1CAN 2   
A1CAN C15 C3  C 0 1 N N N N N N 154.289 164.906 138.314 -11.702 -0.721 -0.112 C15 A1CAN 3   
A1CAN C17 C4  C 0 1 N N S N N N 153.890 166.215 140.514 -9.493  -1.838 -0.452 C17 A1CAN 4   
A1CAN C20 C5  C 0 1 N N N N N N 151.434 165.852 141.079 -7.384  -3.129 -0.642 C20 A1CAN 5   
A1CAN C3P C6  C 0 1 N N N N N N 148.813 168.799 142.683 -3.787  -5.053 -0.644 C3P A1CAN 6   
A1CAN C5P C7  C 0 1 N N N N N N 147.180 166.876 142.202 -1.531  -5.643 0.061  C5P A1CAN 7   
A1CAN C6P C8  C 0 1 N N N N N N 146.274 166.080 141.195 -0.346  -5.478 0.977  C6P A1CAN 8   
A1CAN C01 C9  C 0 1 N N N N N N 161.580 164.595 129.536 -23.463 6.345  -0.035 C01 A1CAN 9   
A1CAN C02 C10 C 0 1 N N N N N N 161.704 166.069 129.539 -22.186 5.956  0.711  C02 A1CAN 10  
A1CAN C03 C11 C 0 1 N N N N N N 162.080 166.563 128.108 -22.538 5.539  2.141  C03 A1CAN 11  
A1CAN C04 C12 C 0 1 N N N N N N 160.406 166.800 130.033 -21.510 4.788  -0.009 C04 A1CAN 12  
A1CAN C05 C13 C 0 1 N N N N N N 159.614 166.050 131.184 -20.171 4.479  0.664  C05 A1CAN 13  
A1CAN C06 C14 C 0 1 N N N N N N 160.371 166.041 132.568 -19.495 3.311  -0.057 C06 A1CAN 14  
A1CAN C07 C15 C 0 1 N N R N N N 159.399 165.733 133.724 -18.156 3.003  0.616  C07 A1CAN 15  
A1CAN C08 C16 C 0 1 N N N N N N 160.157 165.145 134.931 -18.404 2.509  2.043  C08 A1CAN 16  
A1CAN C09 C17 C 0 1 N N N N N N 158.675 166.995 134.111 -17.424 1.919  -0.178 C09 A1CAN 17  
A1CAN C11 C18 C 0 1 N N N N N N 157.068 165.805 135.759 -15.301 0.616  -0.372 C11 A1CAN 18  
A1CAN C12 C19 C 0 1 N N R N N N 155.627 165.788 136.345 -13.911 0.396  0.227  C12 A1CAN 19  
A1CAN C14 C20 C 0 1 N N N N N N 155.674 165.242 137.757 -13.133 -0.596 -0.640 C14 A1CAN 20  
A1CAN C16 C21 C 0 1 N N N N N N 154.267 164.870 139.869 -10.924 -1.713 -0.979 C16 A1CAN 21  
A1CAN C18 C22 C 0 1 N N N N N N 155.133 166.891 141.095 -8.769  -0.500 -0.619 C18 A1CAN 22  
A1CAN C19 C23 C 0 1 N N N N N N 152.882 165.970 141.636 -8.752  -2.920 -1.240 C19 A1CAN 23  
A1CAN C2P C24 C 0 1 N N N N N N 150.207 168.170 142.626 -4.898  -4.090 -0.220 C2P A1CAN 24  
A1CAN C7P C25 C 0 1 N N N N N N 147.149 165.223 140.192 0.765   -6.442 0.552  C7P A1CAN 25  
A1CAN C9P C26 C 0 1 N N N N N N 147.360 162.793 139.368 3.021   -7.032 1.258  C9P A1CAN 26  
A1CAN CAP C27 C 0 1 N N S N N N 147.051 161.284 139.543 4.160   -6.951 2.241  CAP A1CAN 27  
A1CAN CBP C28 C 0 1 N N N N N N 145.873 160.783 138.657 4.885   -5.615 2.072  CBP A1CAN 28  
A1CAN CEP C29 C 0 1 N N N N N N 144.896 161.906 138.430 3.946   -4.472 2.464  CEP A1CAN 29  
A1CAN CDP C30 C 0 1 N N N N N N 145.150 159.652 139.352 6.123   -5.589 2.972  CDP A1CAN 30  
A1CAN CCP C31 C 0 1 N N N N N N 146.416 160.314 137.300 5.312   -5.446 0.613  CCP A1CAN 31  
A1CAN C5B C32 C 0 1 N N N N N N 146.413 157.399 131.257 7.866   1.634  -1.650 C5B A1CAN 32  
A1CAN C4B C33 C 0 1 N N R N N N 145.239 157.179 130.277 8.002   2.729  -0.590 C4B A1CAN 33  
A1CAN C3B C34 C 0 1 N N S N N N 144.783 155.687 130.226 8.131   4.114  -1.262 C3B A1CAN 34  
A1CAN C2B C35 C 0 1 N N R N N N 143.707 155.844 129.102 9.140   4.872  -0.370 C2B A1CAN 35  
A1CAN C1B C36 C 0 1 N N R N N N 144.224 156.660 128.231 9.502   3.854  0.735  C1B A1CAN 36  
A1CAN C8A C37 C 0 1 Y N N N N N 145.473 156.689 126.154 11.946  3.256  0.543  C8A A1CAN 37  
A1CAN C5A C38 C 0 1 Y N N N N N 144.930 154.867 125.139 12.839  4.558  2.030  C5A A1CAN 38  
A1CAN C6A C39 C 0 1 Y N N N N N 144.710 153.736 124.318 13.646  5.292  2.916  C6A A1CAN 39  
A1CAN C2A C40 C 0 1 Y N N N N N 143.270 152.902 125.873 11.759  6.380  3.680  C2A A1CAN 40  
A1CAN C4A C41 C 0 1 Y N N N N N 144.260 154.935 126.343 11.456  4.805  2.034  C4A A1CAN 41  
A1CAN N4P N1  N 0 1 N N N N N N 147.947 168.053 141.735 -2.635  -4.892 0.246  N4P A1CAN 42  
A1CAN N8P N2  N 0 1 N N N N N N 146.851 163.772 140.359 1.917   -6.281 1.443  N8P A1CAN 43  
A1CAN N9A N3  N 0 1 Y N N N N N 144.626 156.089 126.962 10.919  3.966  1.090  N9A A1CAN 44  
A1CAN N7A N4  N 0 1 Y N N N N N 145.674 155.974 125.051 13.071  3.605  1.096  N7A A1CAN 45  
A1CAN N1A N5  N 0 1 Y N N N N N 143.889 152.792 124.709 13.065  6.182  3.713  N1A A1CAN 46  
A1CAN N3A N6  N 0 1 Y N N N N N 143.443 153.934 126.665 10.964  5.716  2.868  N3A A1CAN 47  
A1CAN N6A N7  N 0 1 N N N N N N 145.391 153.596 123.013 15.015  5.092  2.957  N6A A1CAN 48  
A1CAN O21 O1  O 0 1 N N N N N N 150.999 164.790 140.720 -7.037  -2.477 0.320  O21 A1CAN 49  
A1CAN O5P O2  O 0 1 N N N N N N 147.250 166.526 143.311 -1.492  -6.451 -0.842 O5P A1CAN 50  
A1CAN O9P O3  O 0 1 N N N N N N 148.008 163.163 138.446 3.097   -7.773 0.300  O9P A1CAN 51  
A1CAN O6A O4  O 0 1 N N N N N N 146.745 158.926 137.365 5.989   -4.198 0.456  O6A A1CAN 52  
A1CAN O5A O5  O 0 1 N N N N N N 144.383 158.213 136.572 5.501   -3.695 -1.969 O5A A1CAN 53  
A1CAN O4A O6  O 0 1 N N N N N N 146.040 156.436 137.034 7.763   -4.674 -1.426 O4A A1CAN 54  
A1CAN O3A O7  O 0 1 N N N N N N 146.283 157.870 134.908 7.155   -2.197 -0.790 O3A A1CAN 55  
A1CAN O1A O8  O 0 1 N N N N N N 144.641 158.726 133.131 6.370   -0.865 -2.785 O1A A1CAN 56  
A1CAN O2A O9  O 0 1 N N N N N N 144.180 156.538 134.181 8.842   -1.344 -2.616 O2A A1CAN 57  
A1CAN O5B O10 O 0 1 N N N N N N 146.154 156.697 132.478 7.668   0.372  -1.008 O5B A1CAN 58  
A1CAN O4B O11 O 0 1 N N N N N N 145.550 157.340 129.038 9.230   2.560  0.151  O4B A1CAN 59  
A1CAN O2B O12 O 0 1 N N N N N N 142.508 156.478 129.740 8.533   6.033  0.199  O2B A1CAN 60  
A1CAN O3B O13 O 0 1 N N N N N N 144.249 155.259 131.376 6.869   4.785  -1.271 O3B A1CAN 61  
A1CAN O7A O14 O 0 1 N N N N N N 143.602 153.062 130.125 5.972   4.077  -3.522 O7A A1CAN 62  
A1CAN O8A O15 O 0 1 N N N N N N 141.916 154.173 131.579 4.681   5.847  -2.268 O8A A1CAN 63  
A1CAN O9A O16 O 0 1 N N N N N N 143.802 152.976 132.564 7.013   6.371  -3.363 O9A A1CAN 64  
A1CAN OAP O17 O 0 1 N N N N N N 146.702 161.069 140.919 5.074   -8.023 1.999  OAP A1CAN 65  
A1CAN P2A P1  P 0 1 N N N N N N 145.846 157.838 136.503 6.578   -3.691 -0.955 P2A A1CAN 66  
A1CAN P1A P2  P 0 1 N N N N N N 145.267 157.460 133.679 7.484   -1.005 -1.821 P1A A1CAN 67  
A1CAN P3B P3  P 0 1 N N N N N N 143.371 153.836 131.401 6.130   5.245  -2.626 P3B A1CAN 68  
A1CAN S1P S1  S 0 1 N N N N N N 150.400 167.400 140.958 -6.322  -4.287 -1.320 S1P A1CAN 69  
A1CAN H2  H1  H 0 1 N N N N N N 156.695 167.677 134.678 -15.467 2.629  0.376  H2  A1CAN 70  
A1CAN H1  H2  H 0 1 N N N N N N 156.708 166.214 133.634 -16.132 1.385  1.461  H1  A1CAN 71  
A1CAN H5  H3  H 0 1 N N N N N N 153.738 164.866 135.864 -13.059 -0.321 2.071  H5  A1CAN 72  
A1CAN H4  H4  H 0 1 N N N N N N 154.748 165.289 134.440 -14.604 0.542  2.262  H4  A1CAN 73  
A1CAN H3  H5  H 0 1 N N N N N N 155.179 163.874 135.459 -14.584 -1.114 1.609  H3  A1CAN 74  
A1CAN H6  H6  H 0 1 N N N N N N 153.575 165.668 137.968 -11.215 0.254  -0.149 H6  A1CAN 75  
A1CAN H69 H7  H 0 1 N N N N N N 153.985 163.920 137.934 -11.724 -1.078 0.917  H69 A1CAN 76  
A1CAN H7  H8  H 0 1 N N N N N N 153.439 166.870 139.753 -9.517  -2.109 0.603  H7  A1CAN 77  
A1CAN H73 H9  H 0 1 N N N N N N 148.866 169.858 142.389 -4.153  -6.078 -0.585 H73 A1CAN 78  
A1CAN H8  H10 H 0 1 N N N N N N 148.408 168.721 143.703 -3.488  -4.833 -1.669 H8  A1CAN 79  
A1CAN H9  H11 H 0 1 N N N N N N 145.664 166.793 140.620 0.020   -4.453 0.917  H9  A1CAN 80  
A1CAN H10 H12 H 0 1 N N N N N N 145.614 165.406 141.761 -0.645  -5.698 2.002  H10 A1CAN 81  
A1CAN H12 H13 H 0 1 N N N N N N 161.315 164.247 130.545 -24.142 5.493  -0.062 H12 A1CAN 82  
A1CAN H13 H14 H 0 1 N N N N N N 160.795 164.295 128.827 -23.945 7.178  0.478  H13 A1CAN 83  
A1CAN H11 H15 H 0 1 N N N N N N 162.538 164.147 129.234 -23.213 6.643  -1.054 H11 A1CAN 84  
A1CAN H14 H16 H 0 1 N N N N N N 162.523 166.352 130.216 -21.507 6.808  0.738  H14 A1CAN 85  
A1CAN H17 H17 H 0 1 N N N N N N 162.172 167.659 128.110 -21.628 5.261  2.673  H17 A1CAN 86  
A1CAN H16 H18 H 0 1 N N N N N N 163.038 166.115 127.806 -23.019 6.371  2.654  H16 A1CAN 87  
A1CAN H15 H19 H 0 1 N N N N N N 161.295 166.263 127.398 -23.217 4.687  2.114  H15 A1CAN 88  
A1CAN H18 H20 H 0 1 N N N N N N 160.695 167.793 130.408 -22.153 3.909  0.042  H18 A1CAN 89  
A1CAN H70 H21 H 0 1 N N N N N N 159.730 166.915 129.173 -21.340 5.054  -1.052 H70 A1CAN 90  
A1CAN H71 H22 H 0 1 N N N N N N 158.644 166.550 131.321 -19.528 5.358  0.613  H71 A1CAN 91  
A1CAN H19 H23 H 0 1 N N N N N N 159.449 165.008 130.871 -20.341 4.213  1.707  H19 A1CAN 92  
A1CAN H20 H24 H 0 1 N N N N N N 161.157 165.272 132.544 -20.138 2.432  -0.006 H20 A1CAN 93  
A1CAN H21 H25 H 0 1 N N N N N N 160.828 167.027 132.735 -19.325 3.577  -1.100 H21 A1CAN 94  
A1CAN H22 H26 H 0 1 N N N N N N 158.665 164.991 133.376 -17.547 3.906  0.645  H22 A1CAN 95  
A1CAN H23 H27 H 0 1 N N N N N N 159.446 164.933 135.743 -17.450 2.290  2.523  H23 A1CAN 96  
A1CAN H25 H28 H 0 1 N N N N N N 160.659 164.213 134.630 -18.926 3.281  2.609  H25 A1CAN 97  
A1CAN H24 H29 H 0 1 N N N N N N 160.907 165.869 135.281 -19.013 1.606  2.015  H24 A1CAN 98  
A1CAN H26 H30 H 0 1 N N N N N N 159.181 167.445 134.978 -17.326 2.234  -1.217 H26 A1CAN 99  
A1CAN H27 H31 H 0 1 N N N N N N 158.705 167.697 133.264 -17.991 0.989  -0.132 H27 A1CAN 100 
A1CAN H28 H32 H 0 1 N N N N N N 157.349 164.777 135.486 -15.868 -0.314 -0.326 H28 A1CAN 101 
A1CAN H29 H33 H 0 1 N N N N N N 157.757 166.181 136.530 -15.203 0.930  -1.411 H29 A1CAN 102 
A1CAN H30 H34 H 0 1 N N N N N N 155.221 166.810 136.350 -13.376 1.345  0.262  H30 A1CAN 103 
A1CAN H31 H35 H 0 1 N N N N N N 156.284 164.327 137.759 -13.111 -0.239 -1.669 H31 A1CAN 104 
A1CAN H72 H36 H 0 1 N N N N N N 156.141 165.995 138.409 -13.620 -1.570 -0.604 H72 A1CAN 105 
A1CAN H32 H37 H 0 1 N N N N N N 153.534 164.114 140.188 -11.411 -2.687 -0.943 H32 A1CAN 106 
A1CAN H33 H38 H 0 1 N N N N N N 155.268 164.583 140.224 -10.901 -1.356 -2.009 H33 A1CAN 107 
A1CAN H35 H39 H 0 1 N N N N N N 154.849 167.850 141.552 -9.297  0.271  -0.057 H35 A1CAN 108 
A1CAN H34 H40 H 0 1 N N N N N N 155.581 166.239 141.859 -7.750  -0.589 -0.243 H34 A1CAN 109 
A1CAN H36 H41 H 0 1 N N N N N N 155.863 167.070 140.291 -8.745  -0.229 -1.674 H36 A1CAN 110 
A1CAN H37 H42 H 0 1 N N N N N N 153.144 165.036 142.155 -9.315  -3.852 -1.194 H37 A1CAN 111 
A1CAN H38 H43 H 0 1 N N N N N N 152.925 166.809 142.346 -8.650  -2.607 -2.279 H38 A1CAN 112 
A1CAN H39 H44 H 0 1 N N N N N N 150.305 167.402 143.408 -5.197  -4.309 0.805  H39 A1CAN 113 
A1CAN H40 H45 H 0 1 N N N N N N 150.975 168.944 142.774 -4.532  -3.065 -0.280 H40 A1CAN 114 
A1CAN H41 H46 H 0 1 N N N N N N 148.215 165.401 140.397 0.399   -7.467 0.612  H41 A1CAN 115 
A1CAN H42 H47 H 0 1 N N N N N N 146.918 165.525 139.160 1.064   -6.222 -0.472 H42 A1CAN 116 
A1CAN H43 H48 H 0 1 N N N N N N 147.952 160.708 139.285 3.770   -7.028 3.256  H43 A1CAN 117 
A1CAN H44 H49 H 0 1 N N N N N N 144.501 162.250 139.397 4.498   -3.533 2.467  H44 A1CAN 118 
A1CAN H46 H50 H 0 1 N N N N N N 145.406 162.740 137.926 3.129   -4.411 1.745  H46 A1CAN 119 
A1CAN H45 H51 H 0 1 N N N N N N 144.067 161.549 137.801 3.542   -4.659 3.459  H45 A1CAN 120 
A1CAN H49 H52 H 0 1 N N N N N N 144.767 160.002 140.322 6.767   -6.433 2.728  H49 A1CAN 121 
A1CAN H48 H53 H 0 1 N N N N N N 144.311 159.314 138.726 6.668   -4.658 2.813  H48 A1CAN 122 
A1CAN H47 H54 H 0 1 N N N N N N 145.846 158.816 139.513 5.815   -5.656 4.015  H47 A1CAN 123 
A1CAN H50 H55 H 0 1 N N N N N N 147.317 160.892 137.048 5.981   -6.260 0.334  H50 A1CAN 124 
A1CAN H51 H56 H 0 1 N N N N N N 145.651 160.472 136.526 4.431   -5.465 -0.028 H51 A1CAN 125 
A1CAN H52 H57 H 0 1 N N N N N N 147.342 157.020 130.807 7.012   1.853  -2.291 H52 A1CAN 126 
A1CAN H53 H58 H 0 1 N N N N N N 146.519 158.474 131.467 8.773   1.597  -2.253 H53 A1CAN 127 
A1CAN H54 H59 H 0 1 N N N N N N 144.387 157.800 130.592 7.147   2.712  0.085  H54 A1CAN 128 
A1CAN H55 H60 H 0 1 N N N N N N 145.609 155.055 129.867 8.516   4.012  -2.276 H55 A1CAN 129 
A1CAN H56 H61 H 0 1 N N N N N N 143.451 154.856 128.692 10.025  5.147  -0.944 H56 A1CAN 130 
A1CAN H57 H62 H 0 1 N N N N N N 143.538 157.497 128.032 8.876   4.014  1.613  H57 A1CAN 131 
A1CAN H58 H63 H 0 1 N N N N N N 145.944 157.639 126.360 11.841  2.511  -0.231 H58 A1CAN 132 
A1CAN H59 H64 H 0 1 N N N N N N 142.599 152.115 126.182 11.328  7.113  4.346  H59 A1CAN 133 
A1CAN H74 H65 H 0 1 N N N N N N 147.882 168.346 140.781 -2.667  -4.246 0.969  H74 A1CAN 134 
A1CAN H60 H66 H 0 1 N N N N N N 146.308 163.459 141.138 1.885   -5.635 2.165  H60 A1CAN 135 
A1CAN H61 H67 H 0 1 N N N N N N 145.110 152.739 122.580 15.561  5.605  3.573  H61 A1CAN 136 
A1CAN H62 H68 H 0 1 N N N N N N 145.143 154.365 122.423 15.427  4.439  2.370  H62 A1CAN 137 
A1CAN H63 H69 H 0 1 N N N N N N 145.201 156.079 137.302 8.505   -4.721 -0.807 H63 A1CAN 138 
A1CAN H64 H70 H 0 1 N N N N N N 143.332 156.945 134.048 9.616   -1.450 -2.046 H64 A1CAN 139 
A1CAN H65 H71 H 0 1 N N N N N N 142.133 155.879 130.375 9.122   6.547  0.768  H65 A1CAN 140 
A1CAN H66 H72 H 0 1 N N N N N N 141.419 153.830 130.846 4.178   6.145  -3.039 H66 A1CAN 141 
A1CAN H67 H73 H 0 1 N N N N N N 144.122 152.142 132.240 7.158   7.167  -2.832 H67 A1CAN 142 
A1CAN H68 H74 H 0 1 N N N N N N 147.410 161.369 141.476 5.461   -8.018 1.113  H68 A1CAN 143 
# 
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 
A1CAN N6A C6A SING N N 1   
A1CAN C6A N1A DOUB Y N 2   
A1CAN C6A C5A SING Y N 3   
A1CAN N1A C2A SING Y N 4   
A1CAN N7A C5A SING Y N 5   
A1CAN N7A C8A DOUB Y N 6   
A1CAN C5A C4A DOUB Y N 7   
A1CAN C2A N3A DOUB Y N 8   
A1CAN C8A N9A SING Y N 9   
A1CAN C4A N3A SING Y N 10  
A1CAN C4A N9A SING Y N 11  
A1CAN N9A C1B SING N N 12  
A1CAN C03 C02 SING N N 13  
A1CAN C1B O4B SING N N 14  
A1CAN C1B C2B SING N N 15  
A1CAN O4B C4B SING N N 16  
A1CAN C2B O2B SING N N 17  
A1CAN C2B C3B SING N N 18  
A1CAN C01 C02 SING N N 19  
A1CAN C02 C04 SING N N 20  
A1CAN C04 C05 SING N N 21  
A1CAN O7A P3B DOUB N N 22  
A1CAN C3B C4B SING N N 23  
A1CAN C3B O3B SING N N 24  
A1CAN C4B C5B SING N N 25  
A1CAN C05 C06 SING N N 26  
A1CAN C5B O5B SING N N 27  
A1CAN O3B P3B SING N N 28  
A1CAN P3B O8A SING N N 29  
A1CAN P3B O9A SING N N 30  
A1CAN O5B P1A SING N N 31  
A1CAN C06 C07 SING N N 32  
A1CAN O1A P1A DOUB N N 33  
A1CAN P1A O2A SING N N 34  
A1CAN P1A O3A SING N N 35  
A1CAN C07 C09 SING N N 36  
A1CAN C07 C08 SING N N 37  
A1CAN C09 C10 SING N N 38  
A1CAN C10 C11 SING N N 39  
A1CAN O3A P2A SING N N 40  
A1CAN C13 C12 SING N N 41  
A1CAN C11 C12 SING N N 42  
A1CAN C12 C14 SING N N 43  
A1CAN P2A O5A DOUB N N 44  
A1CAN P2A O4A SING N N 45  
A1CAN P2A O6A SING N N 46  
A1CAN CCP O6A SING N N 47  
A1CAN CCP CBP SING N N 48  
A1CAN C14 C15 SING N N 49  
A1CAN C15 C16 SING N N 50  
A1CAN CEP CBP SING N N 51  
A1CAN O9P C9P DOUB N N 52  
A1CAN CBP CDP SING N N 53  
A1CAN CBP CAP SING N N 54  
A1CAN C9P CAP SING N N 55  
A1CAN C9P N8P SING N N 56  
A1CAN CAP OAP SING N N 57  
A1CAN C16 C17 SING N N 58  
A1CAN C7P N8P SING N N 59  
A1CAN C7P C6P SING N N 60  
A1CAN C17 C18 SING N N 61  
A1CAN C17 C19 SING N N 62  
A1CAN O21 C20 DOUB N N 63  
A1CAN S1P C20 SING N N 64  
A1CAN S1P C2P SING N N 65  
A1CAN C20 C19 SING N N 66  
A1CAN C6P C5P SING N N 67  
A1CAN N4P C5P SING N N 68  
A1CAN N4P C3P SING N N 69  
A1CAN C5P O5P DOUB N N 70  
A1CAN C2P C3P SING N N 71  
A1CAN C10 H2  SING N N 72  
A1CAN C10 H1  SING N N 73  
A1CAN C13 H5  SING N N 74  
A1CAN C13 H4  SING N N 75  
A1CAN C13 H3  SING N N 76  
A1CAN C15 H6  SING N N 77  
A1CAN C15 H69 SING N N 78  
A1CAN C17 H7  SING N N 79  
A1CAN C3P H73 SING N N 80  
A1CAN C3P H8  SING N N 81  
A1CAN C6P H9  SING N N 82  
A1CAN C6P H10 SING N N 83  
A1CAN C01 H12 SING N N 84  
A1CAN C01 H13 SING N N 85  
A1CAN C01 H11 SING N N 86  
A1CAN C02 H14 SING N N 87  
A1CAN C03 H17 SING N N 88  
A1CAN C03 H16 SING N N 89  
A1CAN C03 H15 SING N N 90  
A1CAN C04 H18 SING N N 91  
A1CAN C04 H70 SING N N 92  
A1CAN C05 H71 SING N N 93  
A1CAN C05 H19 SING N N 94  
A1CAN C06 H20 SING N N 95  
A1CAN C06 H21 SING N N 96  
A1CAN C07 H22 SING N N 97  
A1CAN C08 H23 SING N N 98  
A1CAN C08 H25 SING N N 99  
A1CAN C08 H24 SING N N 100 
A1CAN C09 H26 SING N N 101 
A1CAN C09 H27 SING N N 102 
A1CAN C11 H28 SING N N 103 
A1CAN C11 H29 SING N N 104 
A1CAN C12 H30 SING N N 105 
A1CAN C14 H31 SING N N 106 
A1CAN C14 H72 SING N N 107 
A1CAN C16 H32 SING N N 108 
A1CAN C16 H33 SING N N 109 
A1CAN C18 H35 SING N N 110 
A1CAN C18 H34 SING N N 111 
A1CAN C18 H36 SING N N 112 
A1CAN C19 H37 SING N N 113 
A1CAN C19 H38 SING N N 114 
A1CAN C2P H39 SING N N 115 
A1CAN C2P H40 SING N N 116 
A1CAN C7P H41 SING N N 117 
A1CAN C7P H42 SING N N 118 
A1CAN CAP H43 SING N N 119 
A1CAN CEP H44 SING N N 120 
A1CAN CEP H46 SING N N 121 
A1CAN CEP H45 SING N N 122 
A1CAN CDP H49 SING N N 123 
A1CAN CDP H48 SING N N 124 
A1CAN CDP H47 SING N N 125 
A1CAN CCP H50 SING N N 126 
A1CAN CCP H51 SING N N 127 
A1CAN C5B H52 SING N N 128 
A1CAN C5B H53 SING N N 129 
A1CAN C4B H54 SING N N 130 
A1CAN C3B H55 SING N N 131 
A1CAN C2B H56 SING N N 132 
A1CAN C1B H57 SING N N 133 
A1CAN C8A H58 SING N N 134 
A1CAN C2A H59 SING N N 135 
A1CAN N4P H74 SING N N 136 
A1CAN N8P H60 SING N N 137 
A1CAN N6A H61 SING N N 138 
A1CAN N6A H62 SING N N 139 
A1CAN O4A H63 SING N N 140 
A1CAN O2A H64 SING N N 141 
A1CAN O2B H65 SING N N 142 
A1CAN O8A H66 SING N N 143 
A1CAN O9A H67 SING N N 144 
A1CAN OAP H68 SING N N 145 
# 
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 
A1CAN SMILES           ACDLabs              14.52   "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O"                                                                                                                                                                                                                                                           
A1CAN InChI            InChI                1.06    "InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27-,28-,29+,30-,34-,35-,36-,40-/m1/s1" 
A1CAN InChIKey         InChI                1.06    NRJQGHHZMSOUEN-KBMDNNSFSA-N                                                                                                                                                                                                                                                                                                                                                         
A1CAN SMILES_CANONICAL CACTVS               3.385   "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23"                                                                                                                                                                                                                 
A1CAN SMILES           CACTVS               3.385   "CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23"                                                                                                                                                                                                                             
A1CAN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O"                                                                                                                                                                                                                         
A1CAN SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)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 
A1CAN "SYSTEMATIC NAME" ACDLabs              14.52   "S-{(3R,5S,9S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (3S,7R,11R)-3,7,11,15-tetramethylhexadecanethioate (non-preferred name)" 
A1CAN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (3~{S},7~{R},11~{R})-3,7,11,15-tetramethylhexadecanethioate"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CAN "Create component" 2025-04-23 RCSB 
A1CAN "Initial release"  2025-12-17 RCSB 
# 
