data_A1BI4
# 
_chem_comp.id                                    A1BI4 
_chem_comp.name                                  "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-3-oxopropyl]-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H46 N12 O17 P2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-04 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        1060.876 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BI4 
_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        9EL7 
_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 
A1BI4 C4  C1  C 0 1 N N N N N N -7.582  51.554 81.686 -8.013 -2.764 0.331  C4  A1BI4 1   
A1BI4 C14 C2  C 0 1 Y N N N N N -7.333  59.553 81.883 -5.743 4.021  -0.145 C14 A1BI4 2   
A1BI4 C5  C3  C 0 1 Y N N N N N -7.809  52.994 81.335 -7.736 -1.720 1.340  C5  A1BI4 3   
A1BI4 C6  C4  C 0 1 Y N N N N N -8.310  53.465 80.124 -7.532 -2.072 2.676  C6  A1BI4 4   
A1BI4 C11 C5  C 0 1 N N N N N N -5.638  56.553 83.095 -8.420 2.832  2.265  C11 A1BI4 5   
A1BI4 C7  C6  C 0 1 Y N N N N N -8.445  54.820 79.893 -7.274 -1.093 3.612  C7  A1BI4 6   
A1BI4 C8  C7  C 0 1 Y N N N N N -8.069  55.716 80.877 -7.218 0.236  3.230  C8  A1BI4 7   
A1BI4 C9  C8  C 0 1 Y N N N N N -7.585  55.286 82.110 -7.419 0.591  1.909  C9  A1BI4 8   
A1BI4 C10 C9  C 0 1 N N R N N N -7.162  56.288 83.183 -7.356 2.041  1.502  C10 A1BI4 9   
A1BI4 C12 C10 C 0 1 N N N N N N -4.734  55.399 83.389 -8.470 4.244  1.739  C12 A1BI4 10  
A1BI4 C13 C11 C 0 1 N N S N N N -8.083  57.592 83.245 -5.971 2.603  1.830  C13 A1BI4 11  
A1BI4 N1  N1  N 0 1 Y N N N N N -9.879  50.632 77.884 -8.778 -5.857 -2.235 N1  A1BI4 12  
A1BI4 N2  N2  N 0 1 Y N N N N N -9.162  51.142 78.959 -8.549 -4.845 -1.517 N2  A1BI4 13  
A1BI4 C3  C12 C 0 1 Y N N N N N -9.052  50.277 79.935 -8.346 -5.040 -0.246 C3  A1BI4 14  
A1BI4 N3  N3  N 0 1 N N N N N N -8.328  50.516 81.088 -8.080 -4.059 0.702  N3  A1BI4 15  
A1BI4 C1  C13 C 0 1 N N N N N N -10.783 48.535 76.975 -9.049 -8.338 -2.338 C1  A1BI4 16  
A1BI4 C15 C14 C 0 1 Y N N N N N -7.174  60.120 80.616 -6.209 5.122  -0.840 C15 A1BI4 17  
A1BI4 C16 C15 C 0 1 Y N N N N N -6.621  61.361 80.470 -6.094 5.164  -2.218 C16 A1BI4 18  
A1BI4 C17 C16 C 0 1 N N N N N N -6.463  61.950 79.096 -6.599 6.362  -2.980 C17 A1BI4 19  
A1BI4 C18 C17 C 0 1 Y N N N N N -6.211  62.093 81.638 -5.516 4.107  -2.898 C18 A1BI4 20  
A1BI4 C19 C18 C 0 1 N N N N N N -5.602  63.464 81.495 -5.401 4.156  -4.400 C19 A1BI4 21  
A1BI4 C2  C19 C 0 1 Y N N N N N -10.195 49.391 78.049 -8.795 -7.016 -1.660 C2  A1BI4 22  
A1BI4 C20 C20 C 0 1 Y N N N N N -6.355  61.525 82.882 -5.044 3.005  -2.209 C20 A1BI4 23  
A1BI4 C21 C21 C 0 1 Y N N N N N -6.926  60.258 83.046 -5.150 2.957  -0.827 C21 A1BI4 24  
A1BI4 C22 C22 C 0 1 N N N N N N -6.529  60.251 85.573 -3.815 0.867  -0.798 C22 A1BI4 25  
A1BI4 C23 C23 C 0 1 N N R N N N -6.847  61.725 85.847 -2.345 1.279  -0.699 C23 A1BI4 26  
A1BI4 C24 C24 C 0 1 N N S N N N -6.367  62.187 87.231 -1.487 0.311  -1.515 C24 A1BI4 27  
A1BI4 C25 C25 C 0 1 N N S N N N -7.026  63.476 87.733 -0.007 0.647  -1.316 C25 A1BI4 28  
A1BI4 C26 C26 C 0 1 N N N N N N -6.436  63.913 89.051 0.854  -0.395 -2.031 C26 A1BI4 29  
A1BI4 C27 C27 C 0 1 N N N N N N -5.990  70.222 89.754 8.764  0.452  -2.521 C27 A1BI4 30  
A1BI4 C28 C28 C 0 1 N N R N N N -6.640  71.551 89.487 9.551  1.161  -1.416 C28 A1BI4 31  
A1BI4 C29 C29 C 0 1 N N R N N N -6.056  73.643 88.780 10.729 0.571  0.489  C29 A1BI4 32  
A1BI4 C30 C30 C 0 1 Y N N N N N -3.759  74.370 87.991 10.377 -1.756 1.400  C30 A1BI4 33  
A1BI4 C31 C31 C 0 1 Y N N N N N -3.597  76.290 88.894 11.639 -1.737 3.163  C31 A1BI4 34  
A1BI4 C32 C32 C 0 1 Y N N N N N -3.238  77.567 89.375 12.373 -1.974 4.338  C32 A1BI4 35  
A1BI4 C33 C33 C 0 1 Y N N N N N -5.303  77.601 90.431 13.206 0.175  4.211  C33 A1BI4 36  
A1BI4 C34 C34 C 0 1 Y N N N N N -4.836  75.800 89.259 11.749 -0.475 2.556  C34 A1BI4 37  
A1BI4 C35 C35 C 0 1 N N R N N N -6.421  72.898 87.504 11.773 0.508  -0.655 C35 A1BI4 38  
A1BI4 C36 C36 C 0 1 N N S N N N -7.251  71.750 88.093 11.040 1.244  -1.804 C36 A1BI4 39  
A1BI4 C37 C37 C 0 1 N N N N N N -7.807  58.450 84.474 -4.931 1.716  1.201  C37 A1BI4 40  
A1BI4 C38 C38 C 0 1 N N N N N N -9.234  57.264 85.758 -4.367 0.798  3.251  C38 A1BI4 41  
A1BI4 C39 C39 C 0 1 N N N N N N -9.510  57.099 83.400 -5.811 2.644  3.318  C39 A1BI4 42  
A1BI4 C40 C40 C 0 1 Y N N N N N -7.451  53.917 82.320 -7.672 -0.379 0.961  C40 A1BI4 43  
A1BI4 N10 N4  N 0 1 Y N N N N N -5.751  76.416 90.028 12.537 0.442  3.109  N10 A1BI4 44  
A1BI4 N11 N5  N 0 1 N N N N N N -8.221  58.115 85.656 -4.257 0.857  1.919  N11 A1BI4 45  
A1BI4 N12 N6  N 0 1 N N N N N N -9.905  56.798 84.670 -5.035 1.743  3.949  N12 A1BI4 46  
A1BI4 N4  N7  N 0 1 N N N N N N -7.906  58.319 81.995 -5.860 3.947  1.254  N4  A1BI4 47  
A1BI4 N5  N8  N 0 1 N N N N N N -7.105  59.645 84.332 -4.648 1.860  -0.116 N5  A1BI4 48  
A1BI4 N6  N9  N 0 1 Y N N N N N -4.935  74.566 88.672 10.943 -0.517 1.447  N6  A1BI4 49  
A1BI4 N7  N10 N 0 1 Y N N N N N -2.925  75.375 88.099 10.787 -2.470 2.407  N7  A1BI4 50  
A1BI4 N8  N11 N 0 1 N N N N N N -2.082  78.163 89.096 12.304 -3.198 4.980  N8  A1BI4 51  
A1BI4 N9  N12 N 0 1 Y N N N N N -4.132  78.204 90.165 13.134 -0.996 4.818  N9  A1BI4 52  
A1BI4 O1  O1  O 0 1 N N N N N N -6.728  51.253 82.513 -8.185 -2.455 -0.832 O1  A1BI4 53  
A1BI4 O10 O2  O 0 1 N N N N N N -7.962  67.286 88.282 6.185  0.607  -4.541 O10 A1BI4 54  
A1BI4 O11 O3  O 0 1 N N N N N N -5.740  68.484 87.548 6.585  -1.609 -3.399 O11 A1BI4 55  
A1BI4 O12 O4  O 0 1 N N N N N N -7.009  69.209 89.601 7.372  0.468  -2.199 O12 A1BI4 56  
A1BI4 O13 O5  O 0 1 N N N N N N -5.657  72.599 89.630 9.469  0.405  -0.196 O13 A1BI4 57  
A1BI4 O14 O6  O 0 1 N N N N N N -7.096  73.646 86.514 12.970 1.197  -0.291 O14 A1BI4 58  
A1BI4 O15 O7  O 0 1 N N N N N N -8.607  72.142 88.240 11.463 2.607  -1.875 O15 A1BI4 59  
A1BI4 O16 O8  O 0 1 N N N N N N -9.618  56.913 86.854 -3.821 -0.111 3.849  O16 A1BI4 60  
A1BI4 O17 O9  O 0 1 N N N N N N -10.283 56.980 82.469 -6.385 3.497  3.960  O17 A1BI4 61  
A1BI4 O2  O10 O 0 1 N N N N N N -4.368  55.033 84.477 -9.513 4.703  1.340  O2  A1BI4 62  
A1BI4 O3  O11 O 0 1 N N N N N N -8.214  62.043 85.657 -1.932 1.245  0.669  O3  A1BI4 63  
A1BI4 O4  O12 O 0 1 N N N N N N -6.551  61.174 88.213 -1.733 -1.028 -1.079 O4  A1BI4 64  
A1BI4 O5  O13 O 0 1 N N N N N N -8.441  63.305 87.863 0.298  0.642  0.080  O5  A1BI4 65  
A1BI4 O6  O14 O 0 1 N N N N N N -7.175  65.017 89.623 2.229  -0.018 -1.944 O6  A1BI4 66  
A1BI4 O7  O15 O 0 1 N N N N N N -5.247  65.329 91.281 3.152  -1.102 -4.028 O7  A1BI4 67  
A1BI4 O8  O16 O 0 1 N N N N N N -7.496  66.603 91.437 3.508  -2.313 -1.842 O8  A1BI4 68  
A1BI4 O9  O17 O 0 1 N N N N N N -5.814  67.060 89.570 4.815  -0.104 -2.413 O9  A1BI4 69  
A1BI4 P1  P1  P 0 1 N N N N N N -6.400  66.008 90.616 3.420  -0.889 -2.588 P1  A1BI4 70  
A1BI4 P2  P2  P 0 1 N N N N N N -6.680  67.996 88.610 6.247  -0.191 -3.144 P2  A1BI4 71  
A1BI4 S1  S1  S 0 1 Y N N N N N -9.878  48.783 79.640 -8.469 -6.774 0.057  S1  A1BI4 72  
A1BI4 H1  H1  H 0 1 N N N N N N -8.597  52.762 79.356 -7.577 -3.109 2.975  H1  A1BI4 73  
A1BI4 H2  H2  H 0 1 N N N N N N -5.418  56.895 82.073 -9.392 2.359  2.127  H2  A1BI4 74  
A1BI4 H3  H3  H 0 1 N N N N N N -5.398  57.354 83.810 -8.171 2.848  3.326  H3  A1BI4 75  
A1BI4 H4  H4  H 0 1 N N N N N N -8.840  55.176 78.953 -7.117 -1.364 4.646  H4  A1BI4 76  
A1BI4 H5  H5  H 0 1 N N N N N N -8.153  56.775 80.685 -7.017 0.999  3.968  H5  A1BI4 77  
A1BI4 H6  H6  H 0 1 N N N N N N -7.319  55.780 84.146 -7.537 2.127  0.431  H6  A1BI4 78  
A1BI4 H7  H7  H 0 1 N N N N N N -4.373  54.837 82.541 -7.573 4.845  1.720  H7  A1BI4 79  
A1BI4 H8  H8  H 0 1 N N N N N N -8.335  49.708 81.677 -7.943 -4.305 1.630  H8  A1BI4 80  
A1BI4 H9  H9  H 0 1 N N N N N N -10.895 49.126 76.054 -8.102 -8.759 -2.678 H9  A1BI4 81  
A1BI4 H10 H10 H 0 1 N N N N N N -10.118 47.680 76.783 -9.519 -9.024 -1.633 H10 A1BI4 82  
A1BI4 H11 H11 H 0 1 N N N N N N -11.769 48.168 77.297 -9.708 -8.188 -3.193 H11 A1BI4 83  
A1BI4 H12 H12 H 0 1 N N N N N N -7.492  59.571 79.742 -6.661 5.947  -0.308 H12 A1BI4 84  
A1BI4 H13 H13 H 0 1 N N N N N N -7.368  62.517 78.833 -5.799 7.096  -3.073 H13 A1BI4 85  
A1BI4 H14 H14 H 0 1 N N N N N N -5.593  62.622 79.083 -6.924 6.051  -3.972 H14 A1BI4 86  
A1BI4 H15 H15 H 0 1 N N N N N N -6.312  61.141 78.366 -7.438 6.806  -2.444 H15 A1BI4 87  
A1BI4 H16 H16 H 0 1 N N N N N N -6.396  64.224 81.535 -4.452 4.617  -4.676 H16 A1BI4 88  
A1BI4 H17 H17 H 0 1 N N N N N N -4.888  63.635 82.314 -5.444 3.144  -4.801 H17 A1BI4 89  
A1BI4 H18 H18 H 0 1 N N N N N N -5.077  63.533 80.531 -6.223 4.745  -4.808 H18 A1BI4 90  
A1BI4 H19 H19 H 0 1 N N N N N N -6.020  62.069 83.752 -4.594 2.184  -2.746 H19 A1BI4 91  
A1BI4 H20 H20 H 0 1 N N N N N N -6.900  59.668 86.429 -4.105 0.807  -1.847 H20 A1BI4 92  
A1BI4 H21 H21 H 0 1 N N N N N N -5.435  60.155 85.511 -3.951 -0.107 -0.327 H21 A1BI4 93  
A1BI4 H22 H22 H 0 1 N N N N N N -6.267  62.305 85.114 -2.224 2.290  -1.089 H22 A1BI4 94  
A1BI4 H23 H23 H 0 1 N N N N N N -5.290  62.391 87.144 -1.741 0.402  -2.571 H23 A1BI4 95  
A1BI4 H24 H24 H 0 1 N N N N N N -6.826  64.265 86.993 0.199  1.635  -1.729 H24 A1BI4 96  
A1BI4 H25 H25 H 0 1 N N N N N N -6.460  63.066 89.752 0.713  -1.368 -1.559 H25 A1BI4 97  
A1BI4 H26 H26 H 0 1 N N N N N N -5.394  64.226 88.890 0.559  -0.454 -3.078 H26 A1BI4 98  
A1BI4 H27 H27 H 0 1 N N N N N N -5.176  70.049 89.035 8.924  0.967  -3.468 H27 A1BI4 99  
A1BI4 H28 H28 H 0 1 N N N N N N -5.586  70.199 90.777 9.106  -0.579 -2.606 H28 A1BI4 100 
A1BI4 H29 H29 H 0 1 N N N N N N -7.437  71.701 90.230 9.150  2.162  -1.259 H29 A1BI4 101 
A1BI4 H30 H30 H 0 1 N N N N N N -6.944  74.160 89.172 10.768 1.537  0.992  H30 A1BI4 102 
A1BI4 H31 H31 H 0 1 N N N N N N -3.543  73.477 87.423 9.687  -2.094 0.640  H31 A1BI4 103 
A1BI4 H32 H32 H 0 1 N N N N N N -5.977  78.159 91.063 13.837 0.942  4.635  H32 A1BI4 104 
A1BI4 H33 H33 H 0 1 N N N N N N -5.500  72.470 87.081 11.988 -0.524 -0.929 H33 A1BI4 105 
A1BI4 H34 H34 H 0 1 N N N N N N -7.140  70.839 87.486 11.216 0.739  -2.753 H34 A1BI4 106 
A1BI4 H36 H36 H 0 1 N N N N N N -7.063  53.561 83.263 -7.824 -0.100 -0.072 H36 A1BI4 107 
A1BI4 H38 H38 H 0 1 N N N N N N -10.709 56.219 84.805 -4.976 1.757  4.917  H38 A1BI4 108 
A1BI4 H39 H39 H 0 1 N N N N N N -8.824  58.415 81.610 -5.868 4.743  1.808  H39 A1BI4 109 
A1BI4 H40 H40 H 0 1 N N N N N N -2.049  79.055 89.546 11.745 -3.904 4.620  H40 A1BI4 110 
A1BI4 H41 H41 H 0 1 N N N N N N -1.327  77.596 89.425 12.815 -3.350 5.791  H41 A1BI4 111 
A1BI4 H42 H42 H 0 1 N N N N N N -8.052  67.213 87.339 5.968  1.544  -4.450 H42 A1BI4 112 
A1BI4 H43 H43 H 0 1 N N N N N N -6.527  74.336 86.195 13.619 1.263  -1.005 H43 A1BI4 113 
A1BI4 H44 H44 H 0 1 N N N N N N -9.107  71.422 88.605 12.406 2.717  -2.058 H44 A1BI4 114 
A1BI4 H45 H45 H 0 1 N N N N N N -8.354  62.965 85.840 -2.012 0.374  1.082  H45 A1BI4 115 
A1BI4 H46 H46 H 0 1 N N N N N N -6.245  61.490 89.055 -1.529 -1.182 -0.147 H46 A1BI4 116 
A1BI4 H47 H47 H 0 1 N N N N N N -8.831  64.113 88.175 0.138  -0.207 0.515  H47 A1BI4 117 
A1BI4 H48 H48 H 0 1 N N N N N N -7.312  66.466 92.359 3.683  -2.250 -0.893 H48 A1BI4 118 
# 
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 
A1BI4 C1  C2  SING N N 1   
A1BI4 N1  C2  DOUB Y N 2   
A1BI4 N1  N2  SING Y N 3   
A1BI4 C2  S1  SING Y N 4   
A1BI4 N2  C3  DOUB Y N 5   
A1BI4 C17 C16 SING N N 6   
A1BI4 S1  C3  SING Y N 7   
A1BI4 C7  C6  DOUB Y N 8   
A1BI4 C7  C8  SING Y N 9   
A1BI4 C3  N3  SING N N 10  
A1BI4 C6  C5  SING Y N 11  
A1BI4 C16 C15 DOUB Y N 12  
A1BI4 C16 C18 SING Y N 13  
A1BI4 C15 C14 SING Y N 14  
A1BI4 C8  C9  DOUB Y N 15  
A1BI4 N3  C4  SING N N 16  
A1BI4 C5  C4  SING N N 17  
A1BI4 C5  C40 DOUB Y N 18  
A1BI4 C19 C18 SING N N 19  
A1BI4 C18 C20 DOUB Y N 20  
A1BI4 C4  O1  DOUB N N 21  
A1BI4 C14 N4  SING N N 22  
A1BI4 C14 C21 DOUB Y N 23  
A1BI4 N4  C13 SING N N 24  
A1BI4 C9  C40 SING Y N 25  
A1BI4 C9  C10 SING N N 26  
A1BI4 O17 C39 DOUB N N 27  
A1BI4 C20 C21 SING Y N 28  
A1BI4 C21 N5  SING N N 29  
A1BI4 C11 C10 SING N N 30  
A1BI4 C11 C12 SING N N 31  
A1BI4 C10 C13 SING N N 32  
A1BI4 C13 C39 SING N N 33  
A1BI4 C13 C37 SING N N 34  
A1BI4 C12 O2  DOUB N N 35  
A1BI4 C39 N12 SING N N 36  
A1BI4 N5  C37 SING N N 37  
A1BI4 N5  C22 SING N N 38  
A1BI4 C37 N11 DOUB N N 39  
A1BI4 N12 C38 SING N N 40  
A1BI4 C22 C23 SING N N 41  
A1BI4 N11 C38 SING N N 42  
A1BI4 O3  C23 SING N N 43  
A1BI4 C38 O16 DOUB N N 44  
A1BI4 C23 C24 SING N N 45  
A1BI4 O14 C35 SING N N 46  
A1BI4 C24 C25 SING N N 47  
A1BI4 C24 O4  SING N N 48  
A1BI4 C35 C36 SING N N 49  
A1BI4 C35 C29 SING N N 50  
A1BI4 O11 P2  DOUB N N 51  
A1BI4 C25 O5  SING N N 52  
A1BI4 C25 C26 SING N N 53  
A1BI4 C30 N7  DOUB Y N 54  
A1BI4 C30 N6  SING Y N 55  
A1BI4 C36 O15 SING N N 56  
A1BI4 C36 C28 SING N N 57  
A1BI4 N7  C31 SING Y N 58  
A1BI4 O10 P2  SING N N 59  
A1BI4 P2  O9  SING N N 60  
A1BI4 P2  O12 SING N N 61  
A1BI4 N6  C29 SING N N 62  
A1BI4 N6  C34 SING Y N 63  
A1BI4 C29 O13 SING N N 64  
A1BI4 C31 C34 DOUB Y N 65  
A1BI4 C31 C32 SING Y N 66  
A1BI4 C26 O6  SING N N 67  
A1BI4 N8  C32 SING N N 68  
A1BI4 C34 N10 SING Y N 69  
A1BI4 C32 N9  DOUB Y N 70  
A1BI4 C28 O13 SING N N 71  
A1BI4 C28 C27 SING N N 72  
A1BI4 O9  P1  SING N N 73  
A1BI4 O12 C27 SING N N 74  
A1BI4 O6  P1  SING N N 75  
A1BI4 N10 C33 DOUB Y N 76  
A1BI4 N9  C33 SING Y N 77  
A1BI4 P1  O7  DOUB N N 78  
A1BI4 P1  O8  SING N N 79  
A1BI4 C6  H1  SING N N 80  
A1BI4 C11 H2  SING N N 81  
A1BI4 C11 H3  SING N N 82  
A1BI4 C7  H4  SING N N 83  
A1BI4 C8  H5  SING N N 84  
A1BI4 C10 H6  SING N N 85  
A1BI4 C12 H7  SING N N 86  
A1BI4 N3  H8  SING N N 87  
A1BI4 C1  H9  SING N N 88  
A1BI4 C1  H10 SING N N 89  
A1BI4 C1  H11 SING N N 90  
A1BI4 C15 H12 SING N N 91  
A1BI4 C17 H13 SING N N 92  
A1BI4 C17 H14 SING N N 93  
A1BI4 C17 H15 SING N N 94  
A1BI4 C19 H16 SING N N 95  
A1BI4 C19 H17 SING N N 96  
A1BI4 C19 H18 SING N N 97  
A1BI4 C20 H19 SING N N 98  
A1BI4 C22 H20 SING N N 99  
A1BI4 C22 H21 SING N N 100 
A1BI4 C23 H22 SING N N 101 
A1BI4 C24 H23 SING N N 102 
A1BI4 C25 H24 SING N N 103 
A1BI4 C26 H25 SING N N 104 
A1BI4 C26 H26 SING N N 105 
A1BI4 C27 H27 SING N N 106 
A1BI4 C27 H28 SING N N 107 
A1BI4 C28 H29 SING N N 108 
A1BI4 C29 H30 SING N N 109 
A1BI4 C30 H31 SING N N 110 
A1BI4 C33 H32 SING N N 111 
A1BI4 C35 H33 SING N N 112 
A1BI4 C36 H34 SING N N 113 
A1BI4 C40 H36 SING N N 114 
A1BI4 N12 H38 SING N N 115 
A1BI4 N4  H39 SING N N 116 
A1BI4 N8  H40 SING N N 117 
A1BI4 N8  H41 SING N N 118 
A1BI4 O10 H42 SING N N 119 
A1BI4 O14 H43 SING N N 120 
A1BI4 O15 H44 SING N N 121 
A1BI4 O3  H45 SING N N 122 
A1BI4 O4  H46 SING N N 123 
A1BI4 O5  H47 SING N N 124 
A1BI4 O8  H48 SING N N 125 
# 
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 
A1BI4 SMILES           ACDLabs              14.52   "Cc1nnc(NC(=O)c2cccc(c2)C(CC=O)C23Nc4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)C(O)C4O)C3=NC(=O)NC2=O)s1"                                                                                                                                                                                                                                                                                             
A1BI4 InChI            InChI                1.06    "InChI=1S/C40H46N12O17P2S/c1-17-9-23-24(10-18(17)2)51(36-40(48-23,37(60)47-38(61)46-36)22(7-8-53)20-5-4-6-21(11-20)34(59)45-39-50-49-19(3)72-39)12-25(54)29(56)26(55)13-66-70(62,63)69-71(64,65)67-14-27-30(57)31(58)35(68-27)52-16-44-28-32(41)42-15-43-33(28)52/h4-6,8-11,15-16,22,25-27,29-31,35,48,54-58H,7,12-14H2,1-3H3,(H,62,63)(H,64,65)(H2,41,42,43)(H,45,50,59)(H,47,60,61)/t22-,25-,26+,27-,29+,30-,31-,35-,40+/m1/s1" 
A1BI4 InChIKey         InChI                1.06    AJCBKBGGVWBYEO-IRVXYPAQSA-N                                                                                                                                                                                                                                                                                                                                                                                                       
A1BI4 SMILES_CANONICAL CACTVS               3.385   "Cc1sc(NC(=O)c2cccc(c2)[C@@H](CC=O)[C@]34Nc5cc(C)c(C)cc5N(C[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)C3=NC(=O)NC4=O)nn1"                                                                                                                                                                                                                                                  
A1BI4 SMILES           CACTVS               3.385   "Cc1sc(NC(=O)c2cccc(c2)[CH](CC=O)[C]34Nc5cc(C)c(C)cc5N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)C3=NC(=O)NC4=O)nn1"                                                                                                                                                                                                                                                               
A1BI4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@]3(N2)[C@H](CC=O)c4cccc(c4)C(=O)Nc5nnc(s5)C)C[C@H]([C@@H]([C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)O"                                                                                                                                                                                                                                                     
A1BI4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)C(CC=O)c4cccc(c4)C(=O)Nc5nnc(s5)C)CC(C(C(COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)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 
A1BI4 "SYSTEMATIC NAME" ACDLabs              14.52   "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-3-oxopropyl]-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)"                                             
A1BI4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[[(2~{S},3~{S},4~{R})-5-[(4~{a}~{S})-7,8-dimethyl-4~{a}-[(1~{R})-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxidanylidene-propyl]-2,4-bis(oxidanylidene)-5~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BI4 "Create component" 2024-12-04 RCSB 
A1BI4 "Initial release"  2025-02-05 RCSB 
# 
