data_YAO
# 
_chem_comp.id                                    YAO 
_chem_comp.name                                  "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(3-benzamidophenyl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H48 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                     2023-01-20 
_chem_comp.pdbx_modified_date                    2024-08-02 
_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                        1038.846 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YAO 
_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        8FSK 
_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 
YAO C4  C1  C 0 1 Y N N N N N -6.847  60.355 83.213 5.529   0.376  2.134  C4  YAO 1   
YAO C14 C2  C 0 1 Y N N N N N -6.761  53.497 85.218 7.944   -1.325 0.811  C14 YAO 2   
YAO C5  C3  C 0 1 Y N N N N N -7.264  59.700 82.104 6.143   1.467  2.741  C5  YAO 3   
YAO C6  C4  C 0 1 Y N N N N N -7.210  60.275 80.863 6.857   1.280  3.920  C6  YAO 4   
YAO C11 C5  C 0 1 N N S N N N -7.168  56.430 82.942 7.276   2.339  0.185  C11 YAO 5   
YAO C7  C6  C 0 1 Y N N N N N -6.680  61.514 80.721 6.953   0.023  4.482  C7  YAO 6   
YAO C8  C7  C 0 1 N N N N N N -6.575  62.161 79.381 7.728   -0.171 5.760  C8  YAO 7   
YAO C9  C8  C 0 1 N N R N N N -7.414  57.669 81.087 7.398   3.408  2.386  C9  YAO 8   
YAO C10 C9  C 0 1 N N N N N N -6.357  56.819 81.730 8.274   2.792  1.273  C10 YAO 9   
YAO C12 C10 C 0 1 Y N N N N N -6.535  55.441 83.870 7.353   0.847  -0.012 C12 YAO 10  
YAO C13 C11 C 0 1 Y N N N N N -7.315  54.430 84.376 7.878   0.045  0.985  C13 YAO 11  
YAO N1  N1  N 0 1 N N N N N N -7.817  58.499 82.159 6.066   2.759  2.204  N1  YAO 12  
YAO N2  N2  N 0 1 N N N N N N -3.266  54.594 85.345 6.492   -1.671 -2.548 N2  YAO 13  
YAO C3  C12 C 0 1 Y N N N N N -6.308  61.615 83.093 5.633   -0.886 2.703  C3  YAO 14  
YAO N3  N3  N 0 1 N N N N N N -9.534  56.821 84.750 4.579   4.284  -0.681 N3  YAO 15  
YAO C1  C13 C 0 1 N N N N N N -5.628  63.554 81.697 6.448   -2.429 4.497  C1  YAO 16  
YAO C15 C14 C 0 1 Y N N N N N -5.437  53.566 85.542 7.487   -1.897 -0.360 C15 YAO 17  
YAO C16 C15 C 0 1 Y N N N N N -4.641  54.562 85.019 6.955   -1.095 -1.361 C16 YAO 18  
YAO C17 C16 C 0 1 N N N N N N -2.626  53.788 86.204 6.635   -1.013 -3.716 C17 YAO 19  
YAO C18 C17 C 0 1 Y N N N N N -1.160  53.970 86.347 6.041   -1.566 -4.952 C18 YAO 20  
YAO C19 C18 C 0 1 Y N N N N N -0.459  55.033 85.820 5.328   -2.766 -4.912 C19 YAO 21  
YAO C2  C19 C 0 1 Y N N N N N -6.216  62.196 81.867 6.340   -1.059 3.878  C2  YAO 22  
YAO C20 C20 C 0 1 Y N N N N N 0.900   55.136 86.026 4.777   -3.276 -6.069 C20 YAO 23  
YAO C21 C21 C 0 1 Y N N N N N 1.571   54.182 86.738 4.930   -2.601 -7.268 C21 YAO 24  
YAO C22 C22 C 0 1 Y N N N N N 0.887   53.123 87.259 5.636   -1.412 -7.315 C22 YAO 25  
YAO C23 C23 C 0 1 Y N N N N N -0.474  53.013 87.068 6.187   -0.888 -6.164 C23 YAO 26  
YAO C24 C24 C 0 1 Y N N N N N -5.191  55.491 84.161 6.884   0.280  -1.181 C24 YAO 27  
YAO C25 C25 C 0 1 N N S N N N -7.831  57.738 83.380 5.891   2.738  0.739  C25 YAO 28  
YAO C26 C26 C 0 1 N N N N N N -9.182  57.162 83.543 5.549   4.112  0.234  C26 YAO 29  
YAO C27 C27 C 0 1 N N N N N N -8.927  57.373 85.809 3.856   3.245  -1.130 C27 YAO 30  
YAO C28 C28 C 0 1 N N N N N N -7.590  58.591 84.568 4.855   1.742  0.323  C28 YAO 31  
YAO C29 C29 C 0 1 N N N N N N -6.337  60.379 85.625 4.023   -0.566 0.385  C29 YAO 32  
YAO C30 C30 C 0 1 N N S N N N -7.188  61.353 86.356 2.600   -0.516 0.947  C30 YAO 33  
YAO C31 C31 C 0 1 N N S N N N -6.391  62.234 87.302 1.781   -1.668 0.363  C31 YAO 34  
YAO C32 C32 C 0 1 N N R N N N -7.249  63.065 88.221 0.358   -1.618 0.925  C32 YAO 35  
YAO C33 C33 C 0 1 N N N N N N -6.491  64.251 88.753 -0.461  -2.771 0.341  C33 YAO 36  
YAO C34 C34 C 0 1 N N N N N N -6.096  70.276 89.248 -8.297  -2.395 0.830  C34 YAO 37  
YAO C35 C35 C 0 1 N N R N N N -6.862  71.550 89.440 -8.912  -1.122 1.414  C35 YAO 38  
YAO C36 C36 C 0 1 N N R N N N -6.120  73.628 88.890 -9.521  0.982  0.661  C36 YAO 39  
YAO C37 C37 C 0 1 Y N N N N N -3.902  74.108 88.174 -8.614  1.724  -1.573 C37 YAO 40  
YAO C38 C38 C 0 1 Y N N N N N -3.604  76.034 88.952 -9.430  3.727  -1.739 C38 YAO 41  
YAO C39 C39 C 0 1 Y N N N N N -3.198  77.293 89.367 -9.832  5.030  -2.079 C39 YAO 42  
YAO C40 C40 C 0 1 Y N N N N N -5.250  77.507 90.350 -10.995 5.154  -0.090 C40 YAO 43  
YAO C41 C41 C 0 1 Y N N N N N -4.849  75.641 89.308 -9.870  3.195  -0.515 C41 YAO 44  
YAO C42 C42 C 0 1 N N R N N N -6.470  72.913 87.617 -10.774 0.101  0.426  C42 YAO 45  
YAO C43 C43 C 0 1 N N S N N N -7.585  72.082 88.203 -10.445 -1.162 1.258  C43 YAO 46  
YAO N10 N4  N 0 1 Y N N N N N -5.738  76.337 90.005 -10.644 3.938  0.271  N10 YAO 47  
YAO N4  N5  N 0 1 N N N N N N -8.016  58.272 85.722 3.961   2.026  -0.589 N4  YAO 48  
YAO N5  N6  N 0 1 N N N N N N -6.957  59.739 84.451 4.807   0.538  0.944  N5  YAO 49  
YAO N6  N7  N 0 1 Y N N N N N -4.990  74.393 88.812 -9.340  1.932  -0.438 N6  YAO 50  
YAO N7  N8  N 0 1 Y N N N N N -3.002  75.046 88.227 -8.668  2.778  -2.335 N7  YAO 51  
YAO N8  N9  N 0 1 N N N N N N -2.020  77.810 89.089 -9.430  5.606  -3.272 N8  YAO 52  
YAO N9  N10 N 0 1 Y N N N N N -4.057  78.018 90.087 -10.606 5.696  -1.230 N9  YAO 53  
YAO O1  O1  O 0 1 N N N N N N -8.518  56.940 80.760 7.292   4.823  2.214  O1  YAO 54  
YAO O10 O2  O 0 1 N N N N N N -7.447  66.750 91.192 -3.020  -3.803 -1.128 O10 YAO 55  
YAO O11 O3  O 0 1 N N N N N N -5.689  66.945 89.642 -4.389  -3.196 0.904  O11 YAO 56  
YAO O12 O4  O 0 1 N N N N N N -7.798  67.112 88.701 -6.300  -4.940 1.372  O12 YAO 57  
YAO O13 O5  O 0 1 N N N N N N -5.851  68.246 87.621 -6.080  -3.800 -0.869 O13 YAO 58  
YAO O14 O6  O 0 1 N N N N N N -6.868  69.152 89.618 -6.887  -2.396 1.067  O14 YAO 59  
YAO O15 O7  O 0 1 N N N N N N -5.867  72.550 89.719 -8.439  0.026  0.691  O15 YAO 60  
YAO O16 O8  O 0 1 N N N N N N -6.946  73.750 86.609 -11.950 0.745  0.920  O16 YAO 61  
YAO O17 O9  O 0 1 N N N N N N -8.629  73.004 88.464 -11.079 -1.098 2.537  O17 YAO 62  
YAO O2  O10 O 0 1 N N N N N N -3.194  52.965 86.898 7.251   0.034  -3.753 O2  YAO 63  
YAO O3  O11 O 0 1 N N N N N N -9.877  56.928 82.596 6.154   5.075  0.655  O3  YAO 64  
YAO O4  O12 O 0 1 N N N N N N -9.276  57.031 86.896 3.084   3.417  -2.054 O4  YAO 65  
YAO O5  O13 O 0 1 N N N N N N -7.604  62.177 85.398 2.645   -0.636 2.370  O5  YAO 66  
YAO O6  O14 O 0 1 N N N N N N -5.761  61.427 88.171 1.735   -1.548 -1.060 O6  YAO 67  
YAO O7  O15 O 0 1 N N N N N N -8.329  63.476 87.413 0.403   -1.738 2.348  O7  YAO 68  
YAO O8  O16 O 0 1 N N N N N N -7.141  64.929 89.813 -1.819  -2.657 0.773  O8  YAO 69  
YAO O9  O17 O 0 1 N N N N N N -5.338  65.438 91.480 -2.630  -5.150 0.971  O9  YAO 70  
YAO P1  P1  P 0 1 N N N N N N -6.364  65.988 90.632 -2.966  -3.704 0.348  P1  YAO 71  
YAO P2  P2  P 0 1 N N N N N N -6.585  67.872 88.809 -5.918  -3.588 0.587  P2  YAO 72  
YAO H1  H1  H 0 1 N N N N N N -7.375  52.707 85.625 8.358   -1.948 1.590  H1  YAO 73  
YAO H2  H2  H 0 1 N N N N N N -7.588  59.744 80.002 7.338   2.122  4.398  H2  YAO 74  
YAO H3  H3  H 0 1 N N N N N N -8.006  55.865 82.508 7.473   2.857  -0.753 H3  YAO 75  
YAO H4  H4  H 0 1 N N N N N N -7.489  62.739 79.180 7.062   -0.040 6.613  H4  YAO 76  
YAO H5  H5  H 0 1 N N N N N N -5.705  62.834 79.366 8.150   -1.176 5.780  H5  YAO 77  
YAO H6  H6  H 0 1 N N N N N N -6.454  61.387 78.609 8.533   0.562  5.812  H6  YAO 78  
YAO H7  H7  H 0 1 N N N N N N -7.003  58.242 80.243 7.806   3.172  3.369  H7  YAO 79  
YAO H8  H8  H 0 1 N N N N N N -6.077  55.953 81.112 8.828   1.936  1.658  H8  YAO 80  
YAO H9  H9  H 0 1 N N N N N N -5.454  57.391 81.991 8.959   3.539  0.872  H9  YAO 81  
YAO H10 H10 H 0 1 N N N N N N -8.361  54.369 84.113 8.235   0.490  1.902  H10 YAO 82  
YAO H11 H11 H 0 1 N N N N N N -2.713  55.290 84.887 6.069   -2.543 -2.531 H11 YAO 83  
YAO H12 H12 H 0 1 N N N N N N -5.959  62.141 83.969 5.158   -1.732 2.229  H12 YAO 84  
YAO H13 H13 H 0 1 N N N N N N -10.259 56.146 84.886 4.397   5.174  -1.021 H13 YAO 85  
YAO H14 H14 H 0 1 N N N N N N -6.421  64.311 81.784 5.621   -2.581 5.190  H14 YAO 86  
YAO H15 H15 H 0 1 N N N N N N -4.870  63.725 82.476 6.409   -3.186 3.713  H15 YAO 87  
YAO H16 H16 H 0 1 N N N N N N -5.158  63.628 80.705 7.393   -2.511 5.034  H16 YAO 88  
YAO H17 H17 H 0 1 N N N N N N -5.010  52.835 86.213 7.544   -2.967 -0.497 H17 YAO 89  
YAO H18 H18 H 0 1 N N N N N N -0.975  55.787 85.244 5.209   -3.293 -3.978 H18 YAO 90  
YAO H19 H19 H 0 1 N N N N N N 1.440   55.979 85.621 4.226   -4.204 -6.040 H19 YAO 91  
YAO H20 H20 H 0 1 N N N N N N 2.637   54.266 86.887 4.497   -3.005 -8.171 H20 YAO 92  
YAO H21 H21 H 0 1 N N N N N N 1.414   52.368 87.823 5.752   -0.891 -8.253 H21 YAO 93  
YAO H22 H22 H 0 1 N N N N N N -1.008  52.172 87.486 6.733   0.043  -6.201 H22 YAO 94  
YAO H23 H23 H 0 1 N N N N N N -4.569  56.255 83.719 6.475   0.907  -1.959 H23 YAO 95  
YAO H25 H25 H 0 1 N N N N N N -6.051  59.585 86.330 4.486   -1.515 0.655  H25 YAO 96  
YAO H26 H26 H 0 1 N N N N N N -5.435  60.908 85.284 3.988   -0.474 -0.700 H26 YAO 97  
YAO H27 H27 H 0 1 N N N N N N -8.004  60.845 86.891 2.136   0.433  0.677  H27 YAO 98  
YAO H28 H28 H 0 1 N N N N N N -5.702  62.877 86.734 2.244   -2.617 0.633  H28 YAO 99  
YAO H29 H29 H 0 1 N N N N N N -7.599  62.445 89.059 -0.106  -0.669 0.655  H29 YAO 100 
YAO H30 H30 H 0 1 N N N N N N -5.513  63.901 89.116 -0.422  -2.730 -0.748 H30 YAO 101 
YAO H31 H31 H 0 1 N N N N N N -6.342  64.963 87.928 -0.049  -3.720 0.684  H31 YAO 102 
YAO H32 H32 H 0 1 N N N N N N -5.814  70.184 88.189 -8.746  -3.267 1.305  H32 YAO 103 
YAO H33 H33 H 0 1 N N N N N N -5.188  70.307 89.868 -8.484  -2.430 -0.244 H33 YAO 104 
YAO H34 H34 H 0 1 N N N N N N -7.571  71.448 90.275 -8.646  -1.032 2.467  H34 YAO 105 
YAO H35 H35 H 0 1 N N N N N N -6.985  74.211 89.239 -9.594  1.507  1.613  H35 YAO 106 
YAO H36 H36 H 0 1 N N N N N N -3.754  73.178 87.646 -8.071  0.820  -1.804 H36 YAO 107 
YAO H37 H37 H 0 1 N N N N N N -5.911  78.137 90.926 -11.625 5.730  0.572  H37 YAO 108 
YAO H38 H38 H 0 1 N N N N N N -5.639  72.275 87.282 -10.883 -0.146 -0.630 H38 YAO 109 
YAO H39 H39 H 0 1 N N N N N N -7.884  71.266 87.529 -10.751 -2.061 0.724  H39 YAO 110 
YAO H41 H41 H 0 1 N N N N N N -1.954  78.724 89.489 -8.864  5.109  -3.884 H41 YAO 111 
YAO H42 H42 H 0 1 N N N N N N -1.302  77.227 89.470 -9.714  6.506  -3.496 H42 YAO 112 
YAO H43 H43 H 0 1 N N N N N N -9.111  56.912 81.502 8.138   5.289  2.263  H43 YAO 113 
YAO H44 H44 H 0 1 N N N N N N -7.981  66.936 87.786 -6.216  -4.874 2.333  H44 YAO 114 
YAO H45 H45 H 0 1 N N N N N N -6.228  74.262 86.256 -12.746 0.198  0.877  H45 YAO 115 
YAO H46 H46 H 0 1 N N N N N N -9.372  72.545 88.838 -12.045 -1.061 2.496  H46 YAO 116 
YAO H47 H47 H 0 1 N N N N N N -8.164  62.845 85.776 3.047   -1.459 2.683  H47 YAO 117 
YAO H48 H48 H 0 1 N N N N N N -5.252  61.951 88.778 1.334   -0.725 -1.373 H48 YAO 118 
YAO H49 H49 H 0 1 N N N N N N -8.923  64.011 87.926 0.804   -2.561 2.660  H49 YAO 119 
YAO H50 H50 H 0 1 N N N N N N -5.518  65.666 92.384 -2.579  -5.159 1.936  H50 YAO 120 
# 
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 
YAO C8  C7  SING N N 1   
YAO C7  C6  DOUB Y N 2   
YAO C7  C2  SING Y N 3   
YAO O1  C9  SING N N 4   
YAO C6  C5  SING Y N 5   
YAO C9  C10 SING N N 6   
YAO C9  N1  SING N N 7   
YAO C1  C2  SING N N 8   
YAO C10 C11 SING N N 9   
YAO C2  C3  DOUB Y N 10  
YAO C5  N1  SING N N 11  
YAO C5  C4  DOUB Y N 12  
YAO N1  C25 SING N N 13  
YAO O3  C26 DOUB N N 14  
YAO C11 C25 SING N N 15  
YAO C11 C12 SING N N 16  
YAO C3  C4  SING Y N 17  
YAO C4  N5  SING N N 18  
YAO C25 C26 SING N N 19  
YAO C25 C28 SING N N 20  
YAO C26 N3  SING N N 21  
YAO C12 C24 DOUB Y N 22  
YAO C12 C13 SING Y N 23  
YAO C24 C16 SING Y N 24  
YAO C13 C14 DOUB Y N 25  
YAO N5  C28 SING N N 26  
YAO N5  C29 SING N N 27  
YAO C28 N4  DOUB N N 28  
YAO N3  C27 SING N N 29  
YAO C16 N2  SING N N 30  
YAO C16 C15 DOUB Y N 31  
YAO C14 C15 SING Y N 32  
YAO N2  C17 SING N N 33  
YAO O5  C30 SING N N 34  
YAO C29 C30 SING N N 35  
YAO N4  C27 SING N N 36  
YAO C27 O4  DOUB N N 37  
YAO C19 C20 DOUB Y N 38  
YAO C19 C18 SING Y N 39  
YAO C20 C21 SING Y N 40  
YAO C17 C18 SING N N 41  
YAO C17 O2  DOUB N N 42  
YAO C18 C23 DOUB Y N 43  
YAO C30 C31 SING N N 44  
YAO O16 C42 SING N N 45  
YAO C21 C22 DOUB Y N 46  
YAO C23 C22 SING Y N 47  
YAO C31 O6  SING N N 48  
YAO C31 C32 SING N N 49  
YAO O7  C32 SING N N 50  
YAO C42 C43 SING N N 51  
YAO C42 C36 SING N N 52  
YAO O13 P2  DOUB N N 53  
YAO C37 N7  DOUB Y N 54  
YAO C37 N6  SING Y N 55  
YAO C43 O17 SING N N 56  
YAO C43 C35 SING N N 57  
YAO C32 C33 SING N N 58  
YAO N7  C38 SING Y N 59  
YAO O12 P2  SING N N 60  
YAO C33 O8  SING N N 61  
YAO P2  O14 SING N N 62  
YAO P2  O11 SING N N 63  
YAO N6  C36 SING N N 64  
YAO N6  C41 SING Y N 65  
YAO C36 O15 SING N N 66  
YAO C38 C41 DOUB Y N 67  
YAO C38 C39 SING Y N 68  
YAO N8  C39 SING N N 69  
YAO C34 C35 SING N N 70  
YAO C34 O14 SING N N 71  
YAO C41 N10 SING Y N 72  
YAO C39 N9  DOUB Y N 73  
YAO C35 O15 SING N N 74  
YAO O11 P1  SING N N 75  
YAO O8  P1  SING N N 76  
YAO N10 C40 DOUB Y N 77  
YAO N9  C40 SING Y N 78  
YAO P1  O10 DOUB N N 79  
YAO P1  O9  SING N N 80  
YAO C14 H1  SING N N 81  
YAO C6  H2  SING N N 82  
YAO C11 H3  SING N N 83  
YAO C8  H4  SING N N 84  
YAO C8  H5  SING N N 85  
YAO C8  H6  SING N N 86  
YAO C9  H7  SING N N 87  
YAO C10 H8  SING N N 88  
YAO C10 H9  SING N N 89  
YAO C13 H10 SING N N 90  
YAO N2  H11 SING N N 91  
YAO C3  H12 SING N N 92  
YAO N3  H13 SING N N 93  
YAO C1  H14 SING N N 94  
YAO C1  H15 SING N N 95  
YAO C1  H16 SING N N 96  
YAO C15 H17 SING N N 97  
YAO C19 H18 SING N N 98  
YAO C20 H19 SING N N 99  
YAO C21 H20 SING N N 100 
YAO C22 H21 SING N N 101 
YAO C23 H22 SING N N 102 
YAO C24 H23 SING N N 103 
YAO C29 H25 SING N N 104 
YAO C29 H26 SING N N 105 
YAO C30 H27 SING N N 106 
YAO C31 H28 SING N N 107 
YAO C32 H29 SING N N 108 
YAO C33 H30 SING N N 109 
YAO C33 H31 SING N N 110 
YAO C34 H32 SING N N 111 
YAO C34 H33 SING N N 112 
YAO C35 H34 SING N N 113 
YAO C36 H35 SING N N 114 
YAO C37 H36 SING N N 115 
YAO C40 H37 SING N N 116 
YAO C42 H38 SING N N 117 
YAO C43 H39 SING N N 118 
YAO N8  H41 SING N N 119 
YAO N8  H42 SING N N 120 
YAO O1  H43 SING N N 121 
YAO O12 H44 SING N N 122 
YAO O16 H45 SING N N 123 
YAO O17 H46 SING N N 124 
YAO O5  H47 SING N N 125 
YAO O6  H48 SING N N 126 
YAO O7  H49 SING N N 127 
YAO O9  H50 SING N N 128 
# 
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 
YAO SMILES           ACDLabs              12.01 "O=C(Nc1cccc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123)c1ccccc1"                                                                                                                                                                                                                                                                                      
YAO InChI            InChI                1.06  "InChI=1S/C43H48N10O17P2/c1-20-11-26-27(12-21(20)2)53-31(56)14-25(23-9-6-10-24(13-23)48-38(60)22-7-4-3-5-8-22)43(53)40(49-42(62)50-41(43)61)51(26)15-28(54)33(57)29(55)16-67-71(63,64)70-72(65,66)68-17-30-34(58)35(59)39(69-30)52-19-47-32-36(44)45-18-46-37(32)52/h3-13,18-19,25,28-31,33-35,39,54-59H,14-17H2,1-2H3,(H,48,60)(H,63,64)(H,65,66)(H2,44,45,46)(H,50,61,62)/t25-,28-,29+,30+,31+,33-,34+,35+,39+,43-/m0/s1" 
YAO InChIKey         InChI                1.06  TVSQFEAYGQYMKN-MSBGJGFBSA-N                                                                                                                                                                                                                                                                                                                                                                                                 
YAO 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=NC(=O)NC(=O)[C@]67[C@@H](C[C@@H](O)N7c2cc1C)c8cccc(NC(=O)c9ccccc9)c8"                                                                                                                                                                                                                                          
YAO 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=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c2cc1C)c8cccc(NC(=O)c9ccccc9)c8"                                                                                                                                                                                                                                                       
YAO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N3[C@@H](C[C@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)NC(=O)c9ccccc9)O"                                                                                                                                                                                                                                           
YAO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)NC(=O)c9ccccc9)O"                                                                                                                                                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           YAO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(3-benzamidophenyl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YAO "Create component" 2023-01-20 RCSB 
YAO "Initial release"  2024-08-07 RCSB 
# 
