data_XB6
# 
_chem_comp.id                                    XB6 
_chem_comp.name                                  
;[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-{5-[3-([1,1'-biphenyl]-4-yl)propanoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-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                               "C42 H47 N9 O16 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-09 
_chem_comp.pdbx_modified_date                    2024-06-07 
_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                        995.821 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XB6 
_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        8F59 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
XB6 C4  C1  C 0 1 Y N N N N N -6.781  59.827 83.737 5.220   1.909  1.582  C4  XB6 1   
XB6 C14 C2  C 0 1 Y N N N N N -4.499  53.484 85.701 10.719  -3.751 -0.860 C14 XB6 2   
XB6 C5  C3  C 0 1 Y N N N N N -7.311  59.180 82.637 6.215   1.263  0.848  C5  XB6 3   
XB6 C6  C4  C 0 1 Y N N N N N -7.260  59.755 81.382 6.779   0.093  1.325  C6  XB6 4   
XB6 C11 C5  C 0 1 N N N N N N -5.880  56.033 83.254 8.464   -0.976 -2.064 C11 XB6 5   
XB6 C7  C6  C 0 1 Y N N N N N -6.728  60.992 81.213 6.353   -0.433 2.532  C7  XB6 6   
XB6 C8  C7  C 0 1 N N N N N N -6.694  61.618 79.855 6.966   -1.707 3.054  C8  XB6 7   
XB6 C9  C8  C 0 1 N N N N N N -7.650  57.000 81.782 7.388   1.098  -1.232 C9  XB6 8   
XB6 C10 C9  C 0 1 N N N N N N -6.815  55.795 82.099 7.884   -0.269 -0.837 C10 XB6 9   
XB6 C12 C10 C 0 1 Y N N N N N -5.743  54.817 84.129 8.960   -2.343 -1.668 C12 XB6 10  
XB6 C13 C11 C 0 1 Y N N N N N -4.624  54.606 84.906 10.261  -2.503 -1.229 C13 XB6 11  
XB6 N1  N1  N 0 1 N N N N N N -7.796  57.943 82.774 6.634   1.815  -0.375 N1  XB6 12  
XB6 N2  N2  N 0 1 N N N N N N -8.151  57.822 86.377 4.899   5.046  -0.265 N2  XB6 13  
XB6 C3  C12 C 0 1 Y N N N N N -6.234  61.091 83.573 4.804   1.379  2.792  C3  XB6 14  
XB6 N3  N3  N 0 1 N N N N N N -9.584  56.272 85.441 6.461   5.097  -2.014 N3  XB6 15  
XB6 C1  C13 C 0 1 N N N N N N -5.612  63.049 82.167 4.910   -0.374 4.574  C1  XB6 16  
XB6 C15 C14 C 0 1 Y N N N N N -5.507  52.538 85.755 9.868   -4.852 -0.932 C15 XB6 17  
XB6 C16 C15 C 0 1 Y N N N N N -5.393  51.320 86.593 10.356  -6.198 -0.541 C16 XB6 18  
XB6 C17 C16 C 0 1 Y N N N N N -4.491  51.243 87.642 9.505   -7.299 -0.613 C17 XB6 19  
XB6 C18 C17 C 0 1 Y N N N N N -4.390  50.097 88.407 9.964   -8.548 -0.249 C18 XB6 20  
XB6 C19 C18 C 0 1 Y N N N N N -5.179  49.014 88.136 11.267  -8.709 0.186  C19 XB6 21  
XB6 C2  C19 C 0 1 Y N N N N N -6.201  61.683 82.343 5.368   0.206  3.261  C2  XB6 22  
XB6 C20 C20 C 0 1 Y N N N N N -6.071  49.065 87.103 12.116  -7.620 0.260  C20 XB6 23  
XB6 C21 C21 C 0 1 Y N N N N N -6.178  50.206 86.334 11.669  -6.367 -0.107 C21 XB6 24  
XB6 C22 C22 C 0 1 Y N N N N N -6.628  52.754 84.977 8.556   -4.684 -1.370 C22 XB6 25  
XB6 C23 C23 C 0 1 Y N N N N N -6.742  53.875 84.183 8.107   -3.430 -1.731 C23 XB6 26  
XB6 C24 C24 C 0 1 N N N N N N -8.296  57.587 84.047 6.247   3.138  -0.688 C24 XB6 27  
XB6 C25 C25 C 0 1 N N N N N N -7.753  58.187 85.139 5.262   3.759  0.051  C25 XB6 28  
XB6 C26 C26 C 0 1 N N N N N N -9.083  56.848 86.559 5.499   5.688  -1.284 C26 XB6 29  
XB6 C27 C27 C 0 1 N N N N N N -9.196  56.607 84.172 6.854   3.835  -1.745 C27 XB6 30  
XB6 C28 C28 C 0 1 N N N N N N -6.383  59.947 86.176 3.421   3.620  1.679  C28 XB6 31  
XB6 C29 C29 C 0 1 N N S N N N -7.326  60.938 86.770 2.216   3.089  0.899  C29 XB6 32  
XB6 C30 C30 C 0 1 N N S N N N -6.595  61.918 87.677 0.927   3.625  1.525  C30 XB6 33  
XB6 C31 C31 C 0 1 N N R N N N -7.430  62.558 88.769 -0.278  3.094  0.746  C31 XB6 34  
XB6 C32 C32 C 0 1 N N N N N N -6.574  63.377 89.698 -1.566  3.631  1.371  C32 XB6 35  
XB6 C33 C33 C 0 1 N N N N N N -6.117  69.760 89.860 -8.705  1.372  -1.362 C33 XB6 36  
XB6 C34 C34 C 0 1 N N R N N N -6.842  71.068 89.906 -8.915  -0.020 -1.961 C34 XB6 37  
XB6 C35 C35 C 0 1 N N R N N N -6.217  73.191 89.362 -9.638  -2.098 -1.240 C35 XB6 38  
XB6 C36 C36 C 0 1 Y N N N N N -3.872  73.820 88.678 -9.738  -2.496 1.250  C36 XB6 39  
XB6 C37 C37 C 0 1 Y N N N N N -3.715  75.737 89.540 -10.401 -4.558 1.343  C37 XB6 40  
XB6 C38 C38 C 0 1 Y N N N N N -3.372  77.006 90.011 -10.817 -5.861 1.666  C38 XB6 41  
XB6 C39 C39 C 0 1 Y N N N N N -5.470  77.099 90.937 -10.992 -6.328 -0.587 C39 XB6 42  
XB6 C40 C40 C 0 1 Y N N N N N -4.970  75.286 89.840 -10.304 -4.210 -0.015 C40 XB6 43  
XB6 C41 C41 C 0 1 N N R N N N -6.646  72.563 88.061 -10.929 -1.363 -1.682 C41 XB6 44  
XB6 C42 C42 C 0 1 N N S N N N -7.552  71.477 88.619 -10.363 -0.158 -2.471 C42 XB6 45  
XB6 N4  N4  N 0 1 N N N N N N -6.826  59.204 84.991 4.655   3.093  1.089  N4  XB6 46  
XB6 N5  N5  N 0 1 Y N N N N N -5.067  74.056 89.279 -9.884  -2.905 -0.042 N5  XB6 47  
XB6 N6  N6  N 0 1 Y N N N N N -3.030  74.803 88.798 -10.041 -3.467 2.061  N6  XB6 48  
XB6 N7  N7  N 0 1 N N N N N N -2.208  77.590 89.793 -10.931 -6.260 2.986  N7  XB6 49  
XB6 N8  N8  N 0 1 Y N N N N N -4.292  77.674 90.719 -11.098 -6.700 0.675  N8  XB6 50  
XB6 N9  N9  N 0 1 Y N N N N N -5.910  75.927 90.530 -10.607 -5.119 -0.937 N9  XB6 51  
XB6 O1  O1  O 0 1 N N N N N N -8.194  57.133 80.713 7.667   1.553  -2.322 O1  XB6 52  
XB6 O10 O2  O 0 1 N N N N N N -5.943  66.698 90.252 -5.217  2.647  0.097  O10 XB6 53  
XB6 O11 O3  O 0 1 N N N N N N -7.933  66.723 88.843 -6.857  4.082  -1.375 O11 XB6 54  
XB6 O12 O4  O 0 1 N N N N N N -5.753  67.836 88.096 -7.548  3.206  0.889  O12 XB6 55  
XB6 O13 O5  O 0 1 N N N N N N -7.084  68.734 89.906 -7.336  1.526  -0.983 O13 XB6 56  
XB6 O14 O6  O 0 1 N N N N N N -5.867  72.096 90.141 -8.721  -1.022 -0.949 O14 XB6 57  
XB6 O15 O7  O 0 1 N N N N N N -7.381  73.517 87.346 -11.727 -2.196 -2.526 O15 XB6 58  
XB6 O16 O8  O 0 1 N N N N N N -8.819  72.011 88.942 -10.376 -0.428 -3.874 O16 XB6 59  
XB6 O2  O9  O 0 1 N N N N N N -9.460  56.524 87.662 5.165   6.827  -1.549 O2  XB6 60  
XB6 O3  O10 O 0 1 N N N N N N -9.700  56.032 83.227 7.726   3.305  -2.413 O3  XB6 61  
XB6 O4  O11 O 0 1 N N N N N N -7.773  61.666 85.708 2.301   3.520  -0.461 O4  XB6 62  
XB6 O5  O12 O 0 1 N N N N N N -5.595  61.239 88.332 0.842   3.194  2.885  O5  XB6 63  
XB6 O6  O13 O 0 1 N N N N N N -8.419  63.372 88.163 -0.193  3.526  -0.614 O6  XB6 64  
XB6 O7  O14 O 0 1 N N N N N N -7.145  64.634 90.081 -2.694  3.044  0.718  O7  XB6 65  
XB6 O8  O15 O 0 1 N N N N N N -5.216  64.855 91.682 -4.429  4.845  1.056  O8  XB6 66  
XB6 O9  O16 O 0 1 N N N N N N -7.498  65.865 92.035 -4.502  2.863  2.618  O9  XB6 67  
XB6 P1  P1  P 0 1 N N N N N N -6.405  65.502 91.142 -4.215  3.382  1.121  P1  XB6 68  
XB6 P2  P2  P 0 1 N N N N N N -6.705  67.453 89.127 -6.757  2.873  -0.316 P2  XB6 69  
XB6 H1  H1  H 0 1 N N N N N N -3.603  53.343 86.288 11.737  -3.876 -0.521 H1  XB6 70  
XB6 H2  H2  H 0 1 N N N N N N -7.646  59.216 80.529 7.549   -0.408 0.757  H2  XB6 71  
XB6 H3  H3  H 0 1 N N N N N N -4.889  56.300 82.859 7.690   -1.076 -2.825 H3  XB6 72  
XB6 H4  H4  H 0 1 N N N N N N -6.269  56.864 83.860 9.292   -0.390 -2.463 H4  XB6 73  
XB6 H5  H5  H 0 1 N N N N N N -7.616  62.196 79.694 7.832   -1.467 3.672  H5  XB6 74  
XB6 H6  H6  H 0 1 N N N N N N -5.824  62.287 79.781 6.231   -2.246 3.652  H6  XB6 75  
XB6 H7  H7  H 0 1 N N N N N N -6.617  60.831 79.090 7.279   -2.330 2.216  H7  XB6 76  
XB6 H8  H8  H 0 1 N N N N N N -7.483  54.959 82.352 7.056   -0.855 -0.438 H8  XB6 77  
XB6 H9  H9  H 0 1 N N N N N N -6.220  55.534 81.211 8.658   -0.169 -0.076 H9  XB6 78  
XB6 H10 H10 H 0 1 N N N N N N -3.827  55.335 84.893 10.920  -1.649 -1.173 H10 XB6 79  
XB6 H11 H11 H 0 1 N N N N N N -7.753  58.276 87.174 4.207   5.492  0.248  H11 XB6 80  
XB6 H12 H12 H 0 1 N N N N N N -5.830  61.613 84.428 4.037   1.879  3.366  H12 XB6 81  
XB6 H13 H13 H 0 1 N N N N N N -10.278 55.560 85.549 6.877   5.583  -2.743 H13 XB6 82  
XB6 H14 H14 H 0 1 N N N N N N -6.397  63.808 82.301 5.518   0.033  5.382  H14 XB6 83  
XB6 H15 H15 H 0 1 N N N N N N -4.820  63.206 82.914 3.865   -0.116 4.741  H15 XB6 84  
XB6 H16 H16 H 0 1 N N N N N N -5.186  63.137 81.157 5.017   -1.458 4.550  H16 XB6 85  
XB6 H17 H17 H 0 1 N N N N N N -3.859  52.090 87.864 8.487   -7.174 -0.952 H17 XB6 86  
XB6 H18 H18 H 0 1 N N N N N N -3.684  50.057 89.223 9.305   -9.402 -0.304 H18 XB6 87  
XB6 H19 H19 H 0 1 N N N N N N -5.097  48.120 88.737 11.622  -9.689 0.470  H19 XB6 88  
XB6 H20 H20 H 0 1 N N N N N N -6.694  48.210 86.887 13.133  -7.751 0.601  H20 XB6 89  
XB6 H21 H21 H 0 1 N N N N N N -6.884  50.232 85.517 12.335  -5.518 -0.054 H21 XB6 90  
XB6 H22 H22 H 0 1 N N N N N N -7.430  52.031 84.991 7.892   -5.534 -1.428 H22 XB6 91  
XB6 H23 H23 H 0 1 N N N N N N -7.635  54.016 83.591 7.091   -3.299 -2.075 H23 XB6 92  
XB6 H24 H24 H 0 1 N N N N N N -6.148  59.209 86.957 3.432   4.709  1.633  H24 XB6 93  
XB6 H25 H25 H 0 1 N N N N N N -5.468  60.491 85.899 3.350   3.301  2.718  H25 XB6 94  
XB6 H26 H26 H 0 1 N N N N N N -8.135  60.433 87.319 2.212   2.000  0.935  H26 XB6 95  
XB6 H27 H27 H 0 1 N N N N N N -6.170  62.717 87.052 0.932   4.715  1.489  H27 XB6 96  
XB6 H28 H28 H 0 1 N N N N N N -7.912  61.759 89.351 -0.282  2.005  0.782  H28 XB6 97  
XB6 H29 H29 H 0 1 N N N N N N -6.397  62.788 90.610 -1.589  3.378  2.431  H29 XB6 98  
XB6 H30 H30 H 0 1 N N N N N N -5.615  63.574 89.197 -1.603  4.714  1.256  H30 XB6 99  
XB6 H31 H31 H 0 1 N N N N N N -5.440  69.676 90.723 -8.965  2.129  -2.102 H31 XB6 100 
XB6 H32 H32 H 0 1 N N N N N N -5.536  69.686 88.929 -9.341  1.490  -0.484 H32 XB6 101 
XB6 H33 H33 H 0 1 N N N N N N -7.575  71.048 90.726 -8.215  -0.180 -2.781 H33 XB6 102 
XB6 H34 H34 H 0 1 N N N N N N -7.068  73.732 89.802 -9.255  -2.721 -2.049 H34 XB6 103 
XB6 H35 H35 H 0 1 N N N N N N -3.644  72.905 88.152 -9.413  -1.512 1.555  H35 XB6 104 
XB6 H36 H36 H 0 1 N N N N N N -6.164  77.674 91.532 -11.230 -7.042 -1.362 H36 XB6 105 
XB6 H37 H37 H 0 1 N N N N N N -5.796  72.143 87.503 -11.502 -1.028 -0.817 H37 XB6 106 
XB6 H38 H38 H 0 1 N N N N N N -7.618  70.627 87.924 -10.933 0.744  -2.250 H38 XB6 107 
XB6 H39 H39 H 0 1 N N N N N N -2.203  78.494 90.220 -10.723 -5.639 3.701  H39 XB6 108 
XB6 H40 H40 H 0 1 N N N N N N -1.477  77.032 90.186 -11.219 -7.162 3.197  H40 XB6 109 
XB6 H41 H41 H 0 1 N N N N N N -7.992  66.553 87.910 -6.361  3.932  -2.191 H41 XB6 110 
XB6 H42 H42 H 0 1 N N N N N N -6.793  74.183 87.009 -12.500 -1.752 -2.901 H42 XB6 111 
XB6 H43 H43 H 0 1 N N N N N N -9.374  71.323 89.289 -11.259 -0.582 -4.237 H43 XB6 112 
XB6 H44 H44 H 0 1 N N N N N N -8.386  62.326 86.011 2.382   4.478  -0.565 H44 XB6 113 
XB6 H45 H45 H 0 1 N N N N N N -5.128  61.837 88.904 0.834   2.233  2.993  H45 XB6 114 
XB6 H46 H46 H 0 1 N N N N N N -8.950  63.780 88.837 -0.184  4.487  -0.722 H46 XB6 115 
XB6 H47 H47 H 0 1 N N N N N N -7.278  65.614 92.924 -4.381  1.911  2.734  H47 XB6 116 
# 
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 
XB6 C8  C7  SING N N 1   
XB6 O1  C9  DOUB N N 2   
XB6 C7  C6  DOUB Y N 3   
XB6 C7  C2  SING Y N 4   
XB6 C6  C5  SING Y N 5   
XB6 C9  C10 SING N N 6   
XB6 C9  N1  SING N N 7   
XB6 C10 C11 SING N N 8   
XB6 C1  C2  SING N N 9   
XB6 C2  C3  DOUB Y N 10  
XB6 C5  N1  SING N N 11  
XB6 C5  C4  DOUB Y N 12  
XB6 N1  C24 SING N N 13  
XB6 O3  C27 DOUB N N 14  
XB6 C11 C12 SING N N 15  
XB6 C3  C4  SING Y N 16  
XB6 C4  N4  SING N N 17  
XB6 C24 C27 SING N N 18  
XB6 C24 C25 DOUB N N 19  
XB6 C12 C23 DOUB Y N 20  
XB6 C12 C13 SING Y N 21  
XB6 C27 N3  SING N N 22  
XB6 C23 C22 SING Y N 23  
XB6 C13 C14 DOUB Y N 24  
XB6 C22 C15 DOUB Y N 25  
XB6 N4  C25 SING N N 26  
XB6 N4  C28 SING N N 27  
XB6 C25 N2  SING N N 28  
XB6 N3  C26 SING N N 29  
XB6 C14 C15 SING Y N 30  
XB6 O4  C29 SING N N 31  
XB6 C15 C16 SING N N 32  
XB6 C28 C29 SING N N 33  
XB6 C21 C16 DOUB Y N 34  
XB6 C21 C20 SING Y N 35  
XB6 N2  C26 SING N N 36  
XB6 C26 O2  DOUB N N 37  
XB6 C16 C17 SING Y N 38  
XB6 C29 C30 SING N N 39  
XB6 C20 C19 DOUB Y N 40  
XB6 O15 C41 SING N N 41  
XB6 C17 C18 DOUB Y N 42  
XB6 C30 O5  SING N N 43  
XB6 C30 C31 SING N N 44  
XB6 C41 C42 SING N N 45  
XB6 C41 C35 SING N N 46  
XB6 O12 P2  DOUB N N 47  
XB6 C19 C18 SING Y N 48  
XB6 O6  C31 SING N N 49  
XB6 C42 O16 SING N N 50  
XB6 C42 C34 SING N N 51  
XB6 C36 N6  DOUB Y N 52  
XB6 C36 N5  SING Y N 53  
XB6 C31 C32 SING N N 54  
XB6 N6  C37 SING Y N 55  
XB6 O11 P2  SING N N 56  
XB6 P2  O13 SING N N 57  
XB6 P2  O10 SING N N 58  
XB6 N5  C35 SING N N 59  
XB6 N5  C40 SING Y N 60  
XB6 C35 O14 SING N N 61  
XB6 C37 C40 DOUB Y N 62  
XB6 C37 C38 SING Y N 63  
XB6 C32 O7  SING N N 64  
XB6 N7  C38 SING N N 65  
XB6 C40 N9  SING Y N 66  
XB6 C33 O13 SING N N 67  
XB6 C33 C34 SING N N 68  
XB6 C34 O14 SING N N 69  
XB6 C38 N8  DOUB Y N 70  
XB6 O7  P1  SING N N 71  
XB6 O10 P1  SING N N 72  
XB6 N9  C39 DOUB Y N 73  
XB6 N8  C39 SING Y N 74  
XB6 P1  O8  DOUB N N 75  
XB6 P1  O9  SING N N 76  
XB6 C14 H1  SING N N 77  
XB6 C6  H2  SING N N 78  
XB6 C11 H3  SING N N 79  
XB6 C11 H4  SING N N 80  
XB6 C8  H5  SING N N 81  
XB6 C8  H6  SING N N 82  
XB6 C8  H7  SING N N 83  
XB6 C10 H8  SING N N 84  
XB6 C10 H9  SING N N 85  
XB6 C13 H10 SING N N 86  
XB6 N2  H11 SING N N 87  
XB6 C3  H12 SING N N 88  
XB6 N3  H13 SING N N 89  
XB6 C1  H14 SING N N 90  
XB6 C1  H15 SING N N 91  
XB6 C1  H16 SING N N 92  
XB6 C17 H17 SING N N 93  
XB6 C18 H18 SING N N 94  
XB6 C19 H19 SING N N 95  
XB6 C20 H20 SING N N 96  
XB6 C21 H21 SING N N 97  
XB6 C22 H22 SING N N 98  
XB6 C23 H23 SING N N 99  
XB6 C28 H24 SING N N 100 
XB6 C28 H25 SING N N 101 
XB6 C29 H26 SING N N 102 
XB6 C30 H27 SING N N 103 
XB6 C31 H28 SING N N 104 
XB6 C32 H29 SING N N 105 
XB6 C32 H30 SING N N 106 
XB6 C33 H31 SING N N 107 
XB6 C33 H32 SING N N 108 
XB6 C34 H33 SING N N 109 
XB6 C35 H34 SING N N 110 
XB6 C36 H35 SING N N 111 
XB6 C39 H36 SING N N 112 
XB6 C41 H37 SING N N 113 
XB6 C42 H38 SING N N 114 
XB6 N7  H39 SING N N 115 
XB6 N7  H40 SING N N 116 
XB6 O11 H41 SING N N 117 
XB6 O15 H42 SING N N 118 
XB6 O16 H43 SING N N 119 
XB6 O4  H44 SING N N 120 
XB6 O5  H45 SING N N 121 
XB6 O6  H46 SING N N 122 
XB6 O9  H47 SING N N 123 
# 
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 
XB6 SMILES           ACDLabs              12.01 "Cc1cc2c(cc1C)N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(n3cnc4c(N)ncnc43)C(O)C1O)C=1NC(=O)NC(=O)C=1N2C(=O)CCc1ccc(cc1)c1ccccc1"                                                                                                                                                                                                                                                                                    
XB6 InChI            InChI                1.06  "InChI=1S/C42H47N9O16P2/c1-21-14-26-27(15-22(21)2)51(31(54)13-10-23-8-11-25(12-9-23)24-6-4-3-5-7-24)33-39(47-42(59)48-40(33)58)49(26)16-28(52)34(55)29(53)17-64-68(60,61)67-69(62,63)65-18-30-35(56)36(57)41(66-30)50-20-46-32-37(43)44-19-45-38(32)50/h3-9,11-12,14-15,19-20,28-30,34-36,41,52-53,55-57H,10,13,16-18H2,1-2H3,(H,60,61)(H,62,63)(H2,43,44,45)(H2,47,48,58,59)/t28-,29+,30+,34-,35+,36+,41+/m0/s1" 
XB6 InChIKey         InChI                1.06  FIJOLFZARJMJRA-OPYFKSRPSA-N                                                                                                                                                                                                                                                                                                                                                                                       
XB6 SMILES_CANONICAL CACTVS               3.385 "Cc1cc2N(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=C(N(C(=O)CCc7ccc(cc7)c8ccccc8)c2cc1C)C(=O)NC(=O)N6"                                                                                                                                                                                                                                                  
XB6 SMILES           CACTVS               3.385 "Cc1cc2N(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=C(N(C(=O)CCc7ccc(cc7)c8ccccc8)c2cc1C)C(=O)NC(=O)N6"                                                                                                                                                                                                                                                          
XB6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "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(=O)CCc7ccc(cc7)c8ccccc8"                                                                                                                                                                                                                                                    
XB6 SMILES           "OpenEye OEToolkits" 2.0.7 "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(=O)CCc7ccc(cc7)c8ccccc8"                                                                                                                                                                                                                                                                                     
# 
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 
XB6 "SYSTEMATIC NAME" ACDLabs              12.01 
;[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-{5-[3-([1,1'-biphenyl]-4-yl)propanoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
;
XB6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-5-[3-(4-phenylphenyl)propanoyl]-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] 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 
XB6 "Create component" 2022-11-09 RCSB 
XB6 "Initial release"  2024-06-12 RCSB 
# 
