data_A1BC6
# 
_chem_comp.id                                    A1BC6 
_chem_comp.name                                  "{[(3E)-4-{10-[(2S,3S,4R)-5-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,3,4,10-tetrahydrobenzo[g]pteridin-5(1H)-yl}but-3-en-2-ylidene]amino}acetic acid (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H42 N10 O17 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-14 
_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                        912.691 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BC6 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9D7L 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1BC6 PA    P1  P 0 1 N N N N N N 16.809 28.058 44.093 -5.144  3.431  0.640  PA    A1BC6 1   
A1BC6 O1A   O1  O 0 1 N N N N N N 16.574 29.442 44.750 -5.389  3.139  2.205  O1A   A1BC6 2   
A1BC6 O2A   O2  O 0 1 N N N N N N 17.857 27.882 43.140 -5.583  4.807  0.321  O2A   A1BC6 3   
A1BC6 O5B   O3  O 0 1 N N N N N N 15.641 27.397 43.459 -5.988  2.380  -0.240 O5B   A1BC6 4   
A1BC6 C5B   C1  C 0 1 N N N N N N 15.681 26.331 42.525 -7.417  2.340  -0.246 C5B   A1BC6 5   
A1BC6 C4B   C2  C 0 1 N N R N N N 14.273 25.775 42.379 -7.892  1.229  -1.185 C4B   A1BC6 6   
A1BC6 O4B   O4  O 0 1 N N N N N N 13.418 26.621 41.629 -7.517  -0.053 -0.654 O4B   A1BC6 7   
A1BC6 C3B   C3  C 0 1 N N S N N N 14.183 24.476 41.631 -9.429  1.254  -1.290 C3B   A1BC6 8   
A1BC6 O3B   O5  O 0 1 N N N N N N 14.577 23.399 42.390 -9.834  1.472  -2.643 O3B   A1BC6 9   
A1BC6 C2B   C4  C 0 1 N N R N N N 12.751 24.421 41.269 -9.865  -0.154 -0.815 C2B   A1BC6 10  
A1BC6 O2B   O6  O 0 1 N N N N N N 11.975 24.036 42.347 -10.923 -0.662 -1.629 O2B   A1BC6 11  
A1BC6 C1B   C5  C 0 1 N N R N N N 12.441 25.845 41.005 -8.564  -0.980 -1.013 C1B   A1BC6 12  
A1BC6 N9A   N1  N 0 1 Y N N N N N 12.475 26.172 39.592 -8.552  -2.145 -0.124 N9A   A1BC6 13  
A1BC6 C8A   C6  C 0 1 Y N N N N N 13.533 26.163 38.721 -7.963  -2.216 1.103  C8A   A1BC6 14  
A1BC6 N7A   N2  N 0 1 Y N N N N N 13.110 26.559 37.506 -8.146  -3.398 1.615  N7A   A1BC6 15  
A1BC6 C5A   C7  C 0 1 Y N N N N N 11.758 26.859 37.577 -8.861  -4.159 0.752  C5A   A1BC6 16  
A1BC6 C6A   C8  C 0 1 Y N N N N N 10.804 27.325 36.667 -9.346  -5.478 0.764  C6A   A1BC6 17  
A1BC6 N6A   N3  N 0 1 N N N N N N 11.181 27.589 35.305 -9.113  -6.308 1.846  N6A   A1BC6 18  
A1BC6 N1A   N4  N 0 1 Y N N N N N 9.540  27.509 37.067 -10.034 -5.909 -0.288 N1A   A1BC6 19  
A1BC6 C2A   C9  C 0 1 Y N N N N N 9.148  27.280 38.345 -10.261 -5.124 -1.326 C2A   A1BC6 20  
A1BC6 N3A   N5  N 0 1 Y N N N N N 10.055 26.829 39.260 -9.827  -3.883 -1.381 N3A   A1BC6 21  
A1BC6 C4A   C10 C 0 1 Y N N N N N 11.332 26.630 38.917 -9.135  -3.362 -0.372 C4A   A1BC6 22  
A1BC6 N1    N6  N 0 1 N N N N N N 12.347 18.398 46.729 6.884   2.746  -1.517 N1    A1BC6 23  
A1BC6 C2    C11 C 0 1 N N N N N N 11.057 17.843 46.668 7.563   2.783  -2.679 C2    A1BC6 24  
A1BC6 O2    O7  O 0 1 N N N N N N 10.291 18.118 45.604 7.548   3.801  -3.345 O2    A1BC6 25  
A1BC6 N3    N7  N 0 1 N N N N N N 10.537 16.995 47.641 8.257   1.719  -3.118 N3    A1BC6 26  
A1BC6 C4    C12 C 0 1 N N N N N N 11.292 16.668 48.747 8.295   0.576  -2.403 C4    A1BC6 27  
A1BC6 O4    O8  O 0 1 N N N N N N 10.716 15.845 49.639 8.927   -0.385 -2.808 O4    A1BC6 28  
A1BC6 C4X   C13 C 0 1 N N N N N N 12.658 17.220 48.851 7.598   0.506  -1.185 C4X   A1BC6 29  
A1BC6 N5    N8  N 0 1 N N N N N N 13.567 16.797 49.897 7.616   -0.673 -0.408 N5    A1BC6 30  
A1BC6 C5X   C14 C 0 1 Y N N N N N 14.500 17.830 50.245 7.153   -0.613 0.916  C5X   A1BC6 31  
A1BC6 C6    C15 C 0 1 Y N N N N N 14.963 17.922 51.646 7.398   -1.651 1.798  C6    A1BC6 32  
A1BC6 C7    C16 C 0 1 Y N N N N N 15.834 18.965 52.001 6.932   -1.571 3.099  C7    A1BC6 33  
A1BC6 C7M   C17 C 0 1 N N N N N N 16.320 19.063 53.420 7.197   -2.700 4.062  C7M   A1BC6 34  
A1BC6 C8    C18 C 0 1 Y N N N N N 16.261 19.914 51.031 6.226   -0.460 3.519  C8    A1BC6 35  
A1BC6 C8M   C19 C 0 1 N N N N N N 17.199 21.031 51.361 5.724   -0.382 4.938  C8M   A1BC6 36  
A1BC6 C9    C20 C 0 1 Y N N N N N 15.814 19.824 49.688 5.979   0.582  2.642  C9    A1BC6 37  
A1BC6 C9A   C21 C 0 1 Y N N N N N 14.897 18.735 49.332 6.439   0.510  1.338  C9A   A1BC6 38  
A1BC6 N10   N9  N 0 1 N N N N N N 14.376 18.671 47.988 6.197   1.557  0.437  N10   A1BC6 39  
A1BC6 C10   C22 C 0 1 N N N N N N 13.128 18.049 47.873 6.889   1.606  -0.750 C10   A1BC6 40  
A1BC6 "C1'" C23 C 0 1 N N N N N N 14.979 19.384 46.882 5.213   2.593  0.759  "C1'" A1BC6 41  
A1BC6 "C2'" C24 C 0 1 N N S N N N 14.473 20.802 46.807 3.817   2.113  0.356  "C2'" A1BC6 42  
A1BC6 "O2'" O9  O 0 1 N N N N N N 13.225 20.870 46.198 3.792   1.847  -1.048 "O2'" A1BC6 43  
A1BC6 "C3'" C25 C 0 1 N N S N N N 15.483 21.616 46.041 2.789   3.196  0.688  "C3'" A1BC6 44  
A1BC6 "O3'" O10 O 0 1 N N N N N N 16.696 21.542 46.725 2.814   3.462  2.092  "O3'" A1BC6 45  
A1BC6 "C4'" C26 C 0 1 N N R N N N 14.997 23.045 45.947 1.394   2.716  0.284  "C4'" A1BC6 46  
A1BC6 "O4'" O11 O 0 1 N N N N N N 14.067 23.127 44.907 1.369   2.450  -1.120 "O4'" A1BC6 47  
A1BC6 "C5'" C27 C 0 1 N N N N N N 16.124 24.026 45.733 0.366   3.800  0.617  "C5'" A1BC6 48  
A1BC6 "O5'" O12 O 0 1 N N N N N N 15.637 25.321 45.977 -0.949  3.308  0.348  "O5'" A1BC6 49  
A1BC6 P     P2  P 0 1 N N N N N N 16.715 26.348 46.421 -2.278  4.185  0.584  P     A1BC6 50  
A1BC6 O1P   O13 O 0 1 N N N N N N 17.894 25.695 47.225 -2.277  5.443  -0.421 O1P   A1BC6 51  
A1BC6 O2P   O14 O 0 1 N N N N N N 15.856 27.444 47.154 -2.307  4.670  1.982  O2P   A1BC6 52  
A1BC6 O3P   O15 O 0 1 N N N N N N 17.289 26.993 45.042 -3.577  3.276  0.304  O3P   A1BC6 53  
A1BC6 C01   C28 C 0 1 N N N N N N 15.521 12.837 48.912 9.369   -4.217 -1.840 C01   A1BC6 54  
A1BC6 C02   C29 C 0 1 N N N N N N 14.031 13.142 48.821 8.184   -4.239 -0.909 C02   A1BC6 55  
A1BC6 C04   C30 C 0 1 N N N N N N 13.484 14.531 48.945 7.623   -3.026 -0.452 C04   A1BC6 56  
A1BC6 C05   C31 C 0 1 N N N N N N 14.081 15.479 49.710 8.076   -1.848 -0.934 C05   A1BC6 57  
A1BC6 H1    H1  H 0 1 N N N N N N 17.208 30.064 44.414 -5.123  2.253  2.486  H1    A1BC6 58  
A1BC6 H2    H2  H 0 1 N N N N N N 16.357 25.543 42.888 -7.779  2.143  0.763  H2    A1BC6 59  
A1BC6 H3    H3  H 0 1 N N N N N N 16.038 26.701 41.553 -7.805  3.298  -0.591 H3    A1BC6 60  
A1BC6 H4    H4  H 0 1 N N N N N N 13.855 25.627 43.386 -7.451  1.364  -2.172 H4    A1BC6 61  
A1BC6 H5    H5  H 0 1 N N N N N N 14.787 24.549 40.714 -9.844  2.024  -0.639 H5    A1BC6 62  
A1BC6 H6    H6  H 0 1 N N N N N N 15.501 23.478 42.597 -10.793 1.497  -2.767 H6    A1BC6 63  
A1BC6 H7    H7  H 0 1 N N N N N N 12.585 23.801 40.376 -10.158 -0.136 0.235  H7    A1BC6 64  
A1BC6 H8    H8  H 0 1 N N N N N N 12.145 23.124 42.550 -11.727 -0.127 -1.608 H8    A1BC6 65  
A1BC6 H9    H9  H 0 1 N N N N N N 11.447 26.080 41.413 -8.461  -1.289 -2.054 H9    A1BC6 66  
A1BC6 H10   H10 H 0 1 N N N N N N 14.546 25.883 38.970 -7.425  -1.411 1.580  H10   A1BC6 67  
A1BC6 H11   H11 H 0 1 N N N N N N 10.382 27.902 34.792 -9.453  -7.216 1.843  H11   A1BC6 68  
A1BC6 H12   H12 H 0 1 N N N N N N 11.887 28.297 35.286 -8.610  -5.981 2.609  H12   A1BC6 69  
A1BC6 H13   H13 H 0 1 N N N N N N 8.123  27.454 38.637 -10.824 -5.515 -2.160 H13   A1BC6 70  
A1BC6 H14   H14 H 0 1 N N N N N N 12.698 19.002 46.013 6.393   3.527  -1.219 H14   A1BC6 71  
A1BC6 H15   H15 H 0 1 N N N N N N 9.615  16.622 47.538 8.737   1.774  -3.960 H15   A1BC6 72  
A1BC6 H16   H16 H 0 1 N N N N N N 14.638 17.201 52.382 7.949   -2.520 1.472  H16   A1BC6 73  
A1BC6 H17   H17 H 0 1 N N N N N N 15.628 19.688 54.003 8.139   -2.522 4.580  H17   A1BC6 74  
A1BC6 H18   H18 H 0 1 N N N N N N 16.366 18.057 53.862 6.387   -2.755 4.789  H18   A1BC6 75  
A1BC6 H19   H19 H 0 1 N N N N N N 17.323 19.515 53.434 7.257   -3.640 3.512  H19   A1BC6 76  
A1BC6 H20   H20 H 0 1 N N N N N N 16.623 21.914 51.675 6.482   0.087  5.566  H20   A1BC6 77  
A1BC6 H21   H21 H 0 1 N N N N N N 17.866 20.720 52.178 4.810   0.211  4.967  H21   A1BC6 78  
A1BC6 H22   H22 H 0 1 N N N N N N 17.798 21.281 50.473 5.518   -1.386 5.306  H22   A1BC6 79  
A1BC6 H23   H23 H 0 1 N N N N N N 16.140 20.538 48.947 5.426   1.449  2.973  H23   A1BC6 80  
A1BC6 H24   H24 H 0 1 N N N N N N 14.733 18.865 45.944 5.233   2.792  1.830  H24   A1BC6 81  
A1BC6 H25   H25 H 0 1 N N N N N N 16.071 19.399 47.017 5.455   3.506  0.215  H25   A1BC6 82  
A1BC6 H26   H26 H 0 1 N N N N N N 14.412 21.201 47.830 3.574   1.202  0.902  H26   A1BC6 83  
A1BC6 H27   H27 H 0 1 N N N N N N 12.602 20.352 46.694 3.925   2.630  -1.599 H27   A1BC6 84  
A1BC6 H28   H28 H 0 1 N N N N N N 15.583 21.204 45.026 3.032   4.107  0.141  H28   A1BC6 85  
A1BC6 H29   H29 H 0 1 N N N N N N 16.980 20.636 46.771 2.607   2.694  2.641  H29   A1BC6 86  
A1BC6 H30   H30 H 0 1 N N N N N N 14.505 23.297 46.898 1.151   1.805  0.831  H30   A1BC6 87  
A1BC6 H31   H31 H 0 1 N N N N N N 13.366 22.504 45.058 1.576   3.218  -1.669 H31   A1BC6 88  
A1BC6 H32   H32 H 0 1 N N N N N N 16.948 23.802 46.426 0.446   4.066  1.670  H32   A1BC6 89  
A1BC6 H33   H33 H 0 1 N N N N N N 16.487 23.955 44.697 0.556   4.681  0.004  H33   A1BC6 90  
A1BC6 H34   H34 H 0 1 N N N N N N 17.931 26.072 48.096 -2.258  5.199  -1.356 H34   A1BC6 91  
A1BC6 H35   H35 H 0 1 N N N N N N 15.682 11.755 48.793 10.290  -4.222 -1.257 H35   A1BC6 92  
A1BC6 H36   H36 H 0 1 N N N N N N 16.055 13.377 48.116 9.342   -5.096 -2.484 H36   A1BC6 93  
A1BC6 H37   H37 H 0 1 N N N N N N 15.902 13.158 49.893 9.333   -3.316 -2.453 H37   A1BC6 94  
A1BC6 H40   H40 H 0 1 N N N N N N 12.583 14.787 48.407 6.832   -3.041 0.283  H40   A1BC6 95  
A1BC6 H41   H41 H 0 1 N N N N N N 15.003 15.220 50.209 8.800   -1.835 -1.735 H41   A1BC6 96  
A1BC6 N     N   N 0 1 N Y N N N N ?      ?      ?      7.678   -5.376 -0.526 N     A1BC6 97  
A1BC6 CA    CA  C 0 1 N Y N N N N ?      ?      ?      6.438   -5.401 0.253  CA    A1BC6 98  
A1BC6 C     C   C 0 1 N Y N N N N ?      ?      ?      5.377   -6.148 -0.514 C     A1BC6 99  
A1BC6 O     O   O 0 1 N Y N N N N ?      ?      ?      5.631   -6.612 -1.600 O     A1BC6 100 
A1BC6 OXT   OXT O 0 1 N Y N N N N ?      ?      ?      4.150   -6.297 0.009  OXT   A1BC6 101 
A1BC6 HA2   HA2 H 0 1 N Y N N N N ?      ?      ?      6.617   -5.900 1.205  HA2   A1BC6 102 
A1BC6 HA3   HA3 H 0 1 N Y N N N N ?      ?      ?      6.103   -4.379 0.435  HA3   A1BC6 103 
A1BC6 HXT   HXT H 0 1 N Y N N N N ?      ?      ?      3.503   -6.784 -0.520 HXT   A1BC6 104 
# 
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 
A1BC6 N6A   C6A   SING N N 1   
A1BC6 C6A   N1A   DOUB Y N 2   
A1BC6 C6A   C5A   SING Y N 3   
A1BC6 N1A   C2A   SING Y N 4   
A1BC6 N7A   C5A   SING Y N 5   
A1BC6 N7A   C8A   DOUB Y N 6   
A1BC6 C5A   C4A   DOUB Y N 7   
A1BC6 C2A   N3A   DOUB Y N 8   
A1BC6 C8A   N9A   SING Y N 9   
A1BC6 C4A   N3A   SING Y N 10  
A1BC6 C4A   N9A   SING Y N 11  
A1BC6 N9A   C1B   SING N N 12  
A1BC6 C1B   C2B   SING N N 13  
A1BC6 C1B   O4B   SING N N 14  
A1BC6 C2B   C3B   SING N N 15  
A1BC6 C2B   O2B   SING N N 16  
A1BC6 O4B   C4B   SING N N 17  
A1BC6 C3B   C4B   SING N N 18  
A1BC6 C3B   O3B   SING N N 19  
A1BC6 C4B   C5B   SING N N 20  
A1BC6 C5B   O5B   SING N N 21  
A1BC6 O2A   PA    DOUB N N 22  
A1BC6 O5B   PA    SING N N 23  
A1BC6 PA    O1A   SING N N 24  
A1BC6 PA    O3P   SING N N 25  
A1BC6 "O4'" "C4'" SING N N 26  
A1BC6 O3P   P     SING N N 27  
A1BC6 O2    C2    DOUB N N 28  
A1BC6 "C5'" "C4'" SING N N 29  
A1BC6 "C5'" "O5'" SING N N 30  
A1BC6 "C4'" "C3'" SING N N 31  
A1BC6 "O5'" P     SING N N 32  
A1BC6 "C3'" "O3'" SING N N 33  
A1BC6 "C3'" "C2'" SING N N 34  
A1BC6 "O2'" "C2'" SING N N 35  
A1BC6 P     O2P   DOUB N N 36  
A1BC6 P     O1P   SING N N 37  
A1BC6 C2    N1    SING N N 38  
A1BC6 C2    N3    SING N N 39  
A1BC6 N1    C10   SING N N 40  
A1BC6 "C2'" "C1'" SING N N 41  
A1BC6 "C1'" N10   SING N N 42  
A1BC6 N3    C4    SING N N 43  
A1BC6 C10   N10   SING N N 44  
A1BC6 C10   C4X   DOUB N N 45  
A1BC6 N10   C9A   SING N N 46  
A1BC6 C4    C4X   SING N N 47  
A1BC6 C4    O4    DOUB N N 48  
A1BC6 C02   C01   SING N N 49  
A1BC6 C02   C04   SING N N 50  
A1BC6 C4X   N5    SING N N 51  
A1BC6 C04   C05   DOUB N E 52  
A1BC6 C9A   C9    DOUB Y N 53  
A1BC6 C9A   C5X   SING Y N 54  
A1BC6 C9    C8    SING Y N 55  
A1BC6 C05   N5    SING N N 56  
A1BC6 N5    C5X   SING N N 57  
A1BC6 C5X   C6    DOUB Y N 58  
A1BC6 C8    C8M   SING N N 59  
A1BC6 C8    C7    DOUB Y N 60  
A1BC6 C6    C7    SING Y N 61  
A1BC6 C7    C7M   SING N N 62  
A1BC6 O1A   H1    SING N N 63  
A1BC6 C5B   H2    SING N N 64  
A1BC6 C5B   H3    SING N N 65  
A1BC6 C4B   H4    SING N N 66  
A1BC6 C3B   H5    SING N N 67  
A1BC6 O3B   H6    SING N N 68  
A1BC6 C2B   H7    SING N N 69  
A1BC6 O2B   H8    SING N N 70  
A1BC6 C1B   H9    SING N N 71  
A1BC6 C8A   H10   SING N N 72  
A1BC6 N6A   H11   SING N N 73  
A1BC6 N6A   H12   SING N N 74  
A1BC6 C2A   H13   SING N N 75  
A1BC6 N1    H14   SING N N 76  
A1BC6 N3    H15   SING N N 77  
A1BC6 C6    H16   SING N N 78  
A1BC6 C7M   H17   SING N N 79  
A1BC6 C7M   H18   SING N N 80  
A1BC6 C7M   H19   SING N N 81  
A1BC6 C8M   H20   SING N N 82  
A1BC6 C8M   H21   SING N N 83  
A1BC6 C8M   H22   SING N N 84  
A1BC6 C9    H23   SING N N 85  
A1BC6 "C1'" H24   SING N N 86  
A1BC6 "C1'" H25   SING N N 87  
A1BC6 "C2'" H26   SING N N 88  
A1BC6 "O2'" H27   SING N N 89  
A1BC6 "C3'" H28   SING N N 90  
A1BC6 "O3'" H29   SING N N 91  
A1BC6 "C4'" H30   SING N N 92  
A1BC6 "O4'" H31   SING N N 93  
A1BC6 "C5'" H32   SING N N 94  
A1BC6 "C5'" H33   SING N N 95  
A1BC6 O1P   H34   SING N N 96  
A1BC6 C01   H35   SING N N 97  
A1BC6 C01   H36   SING N N 98  
A1BC6 C01   H37   SING N N 99  
A1BC6 C04   H40   SING N N 100 
A1BC6 C05   H41   SING N N 101 
A1BC6 C02   N     DOUB N N 102 
A1BC6 N     CA    SING N N 103 
A1BC6 CA    C     SING N N 104 
A1BC6 C     O     DOUB N N 105 
A1BC6 C     OXT   SING N N 106 
A1BC6 CA    HA2   SING N N 107 
A1BC6 CA    HA3   SING N N 108 
A1BC6 OXT   HXT   SING N N 109 
# 
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 
A1BC6 SMILES           ACDLabs              14.52   "O=C(O)C\N=C(\C)/C=C/N1c2cc(C)c(C)cc2N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C=2NC(=O)NC(=O)C1=2"                                                                                                                                                                                                                                                                
A1BC6 InChI            InChI                1.06    "InChI=1S/C33H42N10O17P2/c1-14-6-17-18(7-15(14)2)42(30-24(31(51)40-33(52)39-30)41(17)5-4-16(3)35-8-22(46)47)9-19(44)25(48)20(45)10-57-61(53,54)60-62(55,56)58-11-21-26(49)27(50)32(59-21)43-13-38-23-28(34)36-12-37-29(23)43/h4-7,12-13,19-21,25-27,32,44-45,48-50H,8-11H2,1-3H3,(H,46,47)(H,53,54)(H,55,56)(H2,34,36,37)(H2,39,40,51,52)/b5-4+,35-16?/t19-,20+,21+,25-,26+,27+,32+/m0/s1" 
A1BC6 InChIKey         InChI                1.06    HREBZDJNCRSKBG-LHFUTWENSA-N                                                                                                                                                                                                                                                                                                                                                                
A1BC6 SMILES_CANONICAL CACTVS               3.385   "CC(\C=C\N1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6)=NCC(O)=O"                                                                                                                                                                                                                                  
A1BC6 SMILES           CACTVS               3.385   "CC(C=CN1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6)=NCC(O)=O"                                                                                                                                                                                                                                            
A1BC6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)/C=C/C(=NCC(=O)O)C"                                                                                                                                                                                                                                    
A1BC6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C=CC(=NCC(=O)O)C"                                                                                                                                                                                                                                                                       
# 
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 
A1BC6 "SYSTEMATIC NAME" ACDLabs              14.52   "{[(3E)-4-{10-[(2S,3S,4R)-5-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,3,4,10-tetrahydrobenzo[g]pteridin-5(1H)-yl}but-3-en-2-ylidene]amino}acetic acid (non-preferred name)" 
A1BC6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[[(~{E})-4-[10-[(2~{S},3~{S},4~{R})-5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-5-yl]but-3-en-2-ylidene]amino]ethanoic acid"       
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BC6 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C02 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BC6 "Create component"   2024-10-24 RCSB 
A1BC6 "Modify PCM"         2024-10-24 RCSB 
A1BC6 "Other modification" 2025-01-29 RCSB 
A1BC6 "Initial release"    2025-02-05 RCSB 
# 
