data_I7I
# 
_chem_comp.id                                    I7I 
_chem_comp.name                                  "[[(2~{S},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-[5-[(1~{R})-1-(3-methoxy-4-oxidanyl-phenyl)propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H47 N9 O17 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-17 
_chem_comp.pdbx_modified_date                    2022-11-11 
_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                        951.767 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I7I 
_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        7YWU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
I7I C4  C1  C 0 1 Y N N 52.027 -22.803 51.715 6.678   0.579  1.321  C4  I7I 1   
I7I C14 C2  C 0 1 N N R 55.930 -11.156 61.893 -9.817  -1.363 -0.392 C14 I7I 2   
I7I C5  C3  C 0 1 Y N N 52.344 -21.471 52.118 5.939   1.734  1.059  C5  I7I 3   
I7I C6  C4  C 0 1 N N N 52.696 -19.790 53.977 4.462   3.007  -0.485 C6  I7I 4   
I7I C11 C5  C 0 1 N N N 56.412 -13.803 59.244 -7.989  1.902  -0.069 C11 I7I 5   
I7I C7  C6  C 0 1 N N S 54.199 -19.777 54.344 3.070   2.413  -0.257 C7  I7I 6   
I7I C8  C7  C 0 1 N N S 54.591 -20.367 55.710 2.018   3.517  -0.382 C8  I7I 7   
I7I C9  C8  C 0 1 N N R 55.979 -19.915 56.173 0.627   2.924  -0.154 C9  I7I 8   
I7I C10 C9  C 0 1 N N N 55.924 -18.648 56.994 -0.425  4.028  -0.280 C10 I7I 9   
I7I C12 C10 C 0 1 N N S 56.610 -12.944 60.459 -8.323  0.433  0.196  C12 I7I 10  
I7I C13 C11 C 0 1 N N S 56.224 -11.464 60.410 -9.821  0.154  -0.086 C13 I7I 11  
I7I N1  N1  N 0 1 N N N 52.227 -21.121 53.495 5.477   1.978  -0.244 N1  I7I 12  
I7I N2  N2  N 0 1 Y N N 57.281 -12.805 63.194 -7.771  -2.608 0.173  N2  I7I 13  
I7I C3  C12 C 0 1 Y N N 52.154 -23.147 50.372 7.143   0.329  2.599  C3  I7I 14  
I7I N3  N3  N 0 1 Y N N 59.309 -13.710 63.535 -6.675  -3.370 1.900  N3  I7I 15  
I7I C1  C13 C 0 1 N N N 52.720 -22.716 48.009 7.378   0.960  5.011  C1  I7I 16  
I7I C2  C14 C 0 1 Y N N 52.611 -22.260 49.437 6.873   1.229  3.618  C2  I7I 17  
I7I O1  O1  O 0 1 N N N 54.952 -20.481 53.350 2.818   1.401  -1.233 O1  I7I 18  
I7I O2  O2  O 0 1 N N N 53.662 -20.016 56.742 2.271   4.529  0.595  O2  I7I 19  
I7I O3  O3  O 0 1 N N N 56.586 -20.942 56.957 0.374   1.912  -1.131 O3  I7I 20  
I7I O4  O4  O 0 1 N N N 57.157 -17.902 56.840 -1.712  3.499  0.047  O4  I7I 21  
I7I P1  P1  P 0 1 N N N 58.391 -18.171 57.825 -3.056  4.384  0.021  P1  I7I 22  
I7I O5  O5  O 0 1 N N N 59.636 -17.726 57.135 -3.206  5.014  -1.310 O5  I7I 23  
I7I O6  O6  O 0 1 N N N 58.186 -17.091 58.976 -4.327  3.440  0.314  O6  I7I 24  
I7I P2  P2  P 0 1 N N N 58.417 -15.509 58.878 -5.908  3.575  0.040  P2  I7I 25  
I7I O7  O7  O 0 1 N N N 58.452 -15.124 57.435 -6.130  4.072  -1.336 O7  I7I 26  
I7I O8  O8  O 0 1 N N N 57.017 -15.083 59.545 -6.607  2.134  0.210  O8  I7I 27  
I7I O9  O9  O 0 1 N N N 55.119 -11.247 59.540 -10.275 0.901  -1.217 O9  I7I 28  
I7I O10 O10 O 0 1 N N N 54.673 -10.564 62.149 -10.697 -1.656 -1.480 O10 I7I 29  
I7I C15 C15 C 0 1 N N R 55.990 -12.526 62.568 -8.357  -1.666 -0.783 C15 I7I 30  
I7I C16 C16 C 0 1 Y N N 58.247 -13.691 62.773 -7.032  -2.287 1.273  C16 I7I 31  
I7I C17 C17 C 0 1 Y N N 59.037 -12.773 64.519 -7.157  -4.452 1.242  C17 I7I 32  
I7I C18 C18 C 0 1 Y N N 59.771 -12.340 65.639 -7.093  -5.841 1.444  C18 I7I 33  
I7I N4  N4  N 0 1 N N N 60.974 -12.807 65.956 -6.412  -6.368 2.528  N4  I7I 34  
I7I N5  N5  N 0 1 Y N N 59.217 -11.383 66.423 -7.701  -6.637 0.571  N5  I7I 35  
I7I C19 C19 C 0 1 Y N N 58.007 -10.912 66.093 -8.352  -6.143 -0.466 C19 I7I 36  
I7I N6  N6  N 0 1 Y N N 57.220 -11.256 65.076 -8.456  -4.849 -0.684 N6  I7I 37  
I7I C20 C20 C 0 1 Y N N 57.794 -12.206 64.318 -7.871  -3.976 0.130  C20 I7I 38  
I7I O11 O11 O 0 1 N N N 55.787 -13.447 61.531 -7.639  -0.421 -0.746 O11 I7I 39  
I7I O12 O12 O 0 1 N N N 59.567 -15.073 59.723 -6.548  4.610  1.094  O12 I7I 40  
I7I O13 O13 O 0 1 N N N 58.305 -19.548 58.392 -2.967  5.529  1.149  O13 I7I 41  
I7I C21 C21 C 0 1 N N N 51.819 -22.064 54.416 5.983   1.246  -1.296 C21 I7I 42  
I7I N7  N7  N 0 1 N N N 51.820 -21.737 55.749 5.765   1.648  -2.592 N7  I7I 43  
I7I C22 C22 C 0 1 N N N 51.465 -22.626 56.728 6.261   0.928  -3.617 C22 I7I 44  
I7I N8  N8  N 0 1 N N N 51.103 -23.882 56.317 6.975   -0.191 -3.400 N8  I7I 45  
I7I O14 O14 O 0 1 N N N 51.476 -22.298 57.904 6.060   1.297  -4.758 O14 I7I 46  
I7I C23 C23 C 0 1 N N N 51.494 -23.394 54.007 6.708   0.111  -1.059 C23 I7I 47  
I7I N9  N9  N 0 1 N N N 51.404 -23.712 52.620 6.944   -0.315 0.272  N9  I7I 48  
I7I C24 C24 C 0 1 N N R 49.924 -23.907 52.277 7.456   -1.660 0.547  C24 I7I 49  
I7I C25 C25 C 0 1 N N N 49.387 -23.772 50.832 8.767   -1.872 -0.213 C25 I7I 50  
I7I C26 C26 C 0 1 N N N 48.690 -24.998 50.268 9.933   -1.887 0.778  C26 I7I 51  
I7I C27 C27 C 0 1 Y N N 49.112 -22.950 53.135 6.444   -2.683 0.099  C27 I7I 52  
I7I C28 C28 C 0 1 Y N N 48.406 -23.291 54.283 5.239   -2.272 -0.440 C28 I7I 53  
I7I C29 C29 C 0 1 Y N N 47.750 -22.310 55.023 4.308   -3.207 -0.853 C29 I7I 54  
I7I C30 C30 C 0 1 Y N N 47.789 -20.990 54.617 4.582   -4.559 -0.727 C30 I7I 55  
I7I O15 O15 O 0 1 N N N 47.133 -20.035 55.327 3.667   -5.480 -1.133 O15 I7I 56  
I7I C31 C31 C 0 1 Y N N 48.493 -20.640 53.469 5.795   -4.973 -0.185 C31 I7I 57  
I7I O16 O16 O 0 1 N N N 48.480 -19.312 53.138 6.068   -6.299 -0.060 O16 I7I 58  
I7I C32 C32 C 0 1 N N N 49.190 -18.926 51.960 7.333   -6.650 0.504  C32 I7I 59  
I7I C33 C33 C 0 1 Y N N 49.145 -21.620 52.746 6.726   -4.031 0.222  C33 I7I 60  
I7I C34 C34 C 0 1 N N N 51.089 -24.319 55.004 7.212   -0.622 -2.145 C34 I7I 61  
I7I O17 O17 O 0 1 N N N 50.747 -25.480 54.771 7.860   -1.638 -1.954 O17 I7I 62  
I7I C35 C35 C 0 1 Y N N 52.835 -20.574 51.162 5.670   2.625  2.082  C35 I7I 63  
I7I C36 C36 C 0 1 Y N N 52.978 -20.926 49.839 6.142   2.372  3.359  C36 I7I 64  
I7I C37 C37 C 0 1 N N N 53.453 -19.901 48.827 5.854   3.346  4.472  C37 I7I 65  
I7I H1  H1  H 0 1 N N N 56.740 -10.527 62.290 -10.102 -1.934 0.492  H1  I7I 66  
I7I H2  H2  H 0 1 N N N 52.522 -19.048 53.183 4.541   3.363  -1.512 H2  I7I 67  
I7I H3  H3  H 0 1 N N N 52.115 -19.515 54.869 4.619   3.839  0.201  H3  I7I 68  
I7I H4  H4  H 0 1 N N N 56.902 -13.346 58.371 -8.194  2.139  -1.113 H4  I7I 69  
I7I H5  H5  H 0 1 N N N 55.339 -13.929 59.038 -8.601  2.535  0.574  H5  I7I 70  
I7I H6  H6  H 0 1 N N N 54.521 -18.725 54.342 3.021   1.976  0.741  H6  I7I 71  
I7I H7  H7  H 0 1 N N N 54.613 -21.462 55.606 2.068   3.954  -1.380 H7  I7I 72  
I7I H8  H8  H 0 1 N N N 56.592 -19.724 55.280 0.577   2.487  0.843  H8  I7I 73  
I7I H9  H9  H 0 1 N N N 55.080 -18.030 56.654 -0.182  4.841  0.404  H9  I7I 74  
I7I H10 H10 H 0 1 N N N 55.785 -18.907 58.054 -0.437  4.404  -1.303 H10 I7I 75  
I7I H11 H11 H 0 1 N N N 57.667 -13.008 60.758 -8.065  0.160  1.219  H11 I7I 76  
I7I H12 H12 H 0 1 N N N 57.094 -10.874 60.087 -10.429 0.373  0.792  H12 I7I 77  
I7I H13 H13 H 0 1 N N N 51.883 -24.145 50.059 7.714   -0.564 2.803  H13 I7I 78  
I7I H14 H14 H 0 1 N N N 53.718 -23.145 47.836 6.632   0.389  5.565  H14 I7I 79  
I7I H15 H15 H 0 1 N N N 51.953 -23.478 47.808 8.306   0.389  4.958  H15 I7I 80  
I7I H16 H16 H 0 1 N N N 52.569 -21.858 47.338 7.563   1.906  5.520  H16 I7I 81  
I7I H17 H17 H 0 1 N N N 55.873 -20.469 53.582 2.921   1.702  -2.147 H17 I7I 82  
I7I H18 H18 H 0 1 N N N 53.942 -20.400 57.565 2.242   4.211  1.507  H18 I7I 83  
I7I H19 H19 H 0 1 N N N 57.446 -20.657 57.242 0.403   2.230  -2.044 H19 I7I 84  
I7I H20 H20 H 0 1 N N N 54.901 -10.322 59.529 -11.207 0.761  -1.433 H20 I7I 85  
I7I H21 H21 H 0 1 N N N 54.579 -10.411 63.082 -11.629 -1.484 -1.289 H21 I7I 86  
I7I H22 H22 H 0 1 N N N 55.186 -12.594 63.316 -8.322  -2.087 -1.788 H22 I7I 87  
I7I H23 H23 H 0 1 N N N 58.138 -14.312 61.896 -6.779  -1.283 1.577  H23 I7I 88  
I7I H24 H24 H 0 1 N N N 61.304 -12.347 66.780 -5.973  -5.777 3.159  H24 I7I 89  
I7I H25 H25 H 0 1 N N N 60.916 -13.791 66.124 -6.375  -7.329 2.657  H25 I7I 90  
I7I H26 H26 H 0 1 N N N 57.615 -10.145 66.744 -8.832  -6.826 -1.152 H26 I7I 91  
I7I H27 H27 H 0 1 N N N 60.186 -14.588 59.190 -6.440  4.347  2.019  H27 I7I 92  
I7I H28 H28 H 0 1 N N N 59.120 -20.009 58.231 -2.868  5.188  2.049  H28 I7I 93  
I7I H29 H29 H 0 1 N N N 52.091 -20.812 56.016 5.253   2.452  -2.770 H29 I7I 94  
I7I H30 H30 H 0 1 N N N 50.827 -24.535 57.022 7.321   -0.694 -4.154 H30 I7I 95  
I7I H31 H31 H 0 1 N N N 49.661 -24.922 52.608 7.633   -1.769 1.617  H31 I7I 96  
I7I H32 H32 H 0 1 N N N 50.238 -23.536 50.176 8.729   -2.823 -0.744 H32 I7I 97  
I7I H33 H33 H 0 1 N N N 48.669 -22.938 50.815 8.908   -1.061 -0.928 H33 I7I 98  
I7I H34 H34 H 0 1 N N N 48.352 -24.789 49.242 10.867  -2.038 0.237  H34 I7I 99  
I7I H35 H35 H 0 1 N N N 49.391 -25.846 50.257 9.971   -0.936 1.309  H35 I7I 100 
I7I H36 H36 H 0 1 N N N 47.822 -25.248 50.896 9.792   -2.698 1.493  H36 I7I 101 
I7I H37 H37 H 0 1 N N N 48.366 -24.322 54.603 5.025   -1.218 -0.538 H37 I7I 102 
I7I H38 H38 H 0 1 N N N 47.209 -22.582 55.917 3.367   -2.883 -1.273 H38 I7I 103 
I7I H39 H39 H 0 1 N N N 46.706 -20.434 56.076 3.763   -5.748 -2.057 H39 I7I 104 
I7I H40 H40 H 0 1 N N N 49.097 -17.840 51.814 8.133   -6.244 -0.115 H40 I7I 105 
I7I H41 H41 H 0 1 N N N 50.252 -19.191 52.069 7.408   -6.240 1.511  H41 I7I 106 
I7I H42 H42 H 0 1 N N N 48.768 -19.450 51.090 7.423   -7.736 0.547  H42 I7I 107 
I7I H43 H43 H 0 1 N N N 49.693 -21.344 51.857 7.669   -4.349 0.639  H43 I7I 108 
I7I H44 H44 H 0 1 N N N 53.110 -19.576 51.472 5.098   3.520  1.883  H44 I7I 109 
I7I H45 H45 H 0 1 N N N 52.587 -19.358 48.420 6.652   4.086  4.524  H45 I7I 110 
I7I H46 H46 H 0 1 N N N 54.134 -19.190 49.318 4.905   3.847  4.280  H46 I7I 111 
I7I H47 H47 H 0 1 N N N 53.983 -20.411 48.009 5.795   2.809  5.419  H47 I7I 112 
# 
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 
I7I C1  C2  SING N N 1   
I7I C37 C36 SING N N 2   
I7I C2  C36 DOUB Y N 3   
I7I C2  C3  SING Y N 4   
I7I C36 C35 SING Y N 5   
I7I C26 C25 SING N N 6   
I7I C3  C4  DOUB Y N 7   
I7I C25 C24 SING N N 8   
I7I C35 C5  DOUB Y N 9   
I7I C4  C5  SING Y N 10  
I7I C4  N9  SING N N 11  
I7I C32 O16 SING N N 12  
I7I C5  N1  SING N N 13  
I7I C24 N9  SING N N 14  
I7I C24 C27 SING N N 15  
I7I N9  C23 SING N N 16  
I7I C33 C27 DOUB Y N 17  
I7I C33 C31 SING Y N 18  
I7I C27 C28 SING Y N 19  
I7I O16 C31 SING N N 20  
I7I O1  C7  SING N N 21  
I7I C31 C30 DOUB Y N 22  
I7I N1  C6  SING N N 23  
I7I N1  C21 SING N N 24  
I7I C6  C7  SING N N 25  
I7I C23 C21 DOUB N N 26  
I7I C23 C34 SING N N 27  
I7I C28 C29 DOUB Y N 28  
I7I C7  C8  SING N N 29  
I7I C21 N7  SING N N 30  
I7I C30 C29 SING Y N 31  
I7I C30 O15 SING N N 32  
I7I O17 C34 DOUB N N 33  
I7I C34 N8  SING N N 34  
I7I C8  C9  SING N N 35  
I7I C8  O2  SING N N 36  
I7I N7  C22 SING N N 37  
I7I C9  O3  SING N N 38  
I7I C9  C10 SING N N 39  
I7I N8  C22 SING N N 40  
I7I C22 O14 DOUB N N 41  
I7I O4  C10 SING N N 42  
I7I O4  P1  SING N N 43  
I7I O5  P1  DOUB N N 44  
I7I O7  P2  DOUB N N 45  
I7I P1  O13 SING N N 46  
I7I P1  O6  SING N N 47  
I7I P2  O6  SING N N 48  
I7I P2  O8  SING N N 49  
I7I P2  O12 SING N N 50  
I7I C11 O8  SING N N 51  
I7I C11 C12 SING N N 52  
I7I O9  C13 SING N N 53  
I7I C13 C12 SING N N 54  
I7I C13 C14 SING N N 55  
I7I C12 O11 SING N N 56  
I7I O11 C15 SING N N 57  
I7I C14 O10 SING N N 58  
I7I C14 C15 SING N N 59  
I7I C15 N2  SING N N 60  
I7I C16 N2  SING Y N 61  
I7I C16 N3  DOUB Y N 62  
I7I N2  C20 SING Y N 63  
I7I N3  C17 SING Y N 64  
I7I C20 C17 DOUB Y N 65  
I7I C20 N6  SING Y N 66  
I7I C17 C18 SING Y N 67  
I7I N6  C19 DOUB Y N 68  
I7I C18 N4  SING N N 69  
I7I C18 N5  DOUB Y N 70  
I7I C19 N5  SING Y N 71  
I7I C14 H1  SING N N 72  
I7I C6  H2  SING N N 73  
I7I C6  H3  SING N N 74  
I7I C11 H4  SING N N 75  
I7I C11 H5  SING N N 76  
I7I C7  H6  SING N N 77  
I7I C8  H7  SING N N 78  
I7I C9  H8  SING N N 79  
I7I C10 H9  SING N N 80  
I7I C10 H10 SING N N 81  
I7I C12 H11 SING N N 82  
I7I C13 H12 SING N N 83  
I7I C3  H13 SING N N 84  
I7I C1  H14 SING N N 85  
I7I C1  H15 SING N N 86  
I7I C1  H16 SING N N 87  
I7I O1  H17 SING N N 88  
I7I O2  H18 SING N N 89  
I7I O3  H19 SING N N 90  
I7I O9  H20 SING N N 91  
I7I O10 H21 SING N N 92  
I7I C15 H22 SING N N 93  
I7I C16 H23 SING N N 94  
I7I N4  H24 SING N N 95  
I7I N4  H25 SING N N 96  
I7I C19 H26 SING N N 97  
I7I O12 H27 SING N N 98  
I7I O13 H28 SING N N 99  
I7I N7  H29 SING N N 100 
I7I N8  H30 SING N N 101 
I7I C24 H31 SING N N 102 
I7I C25 H32 SING N N 103 
I7I C25 H33 SING N N 104 
I7I C26 H34 SING N N 105 
I7I C26 H35 SING N N 106 
I7I C26 H36 SING N N 107 
I7I C28 H37 SING N N 108 
I7I C29 H38 SING N N 109 
I7I O15 H39 SING N N 110 
I7I C32 H40 SING N N 111 
I7I C32 H41 SING N N 112 
I7I C32 H42 SING N N 113 
I7I C33 H43 SING N N 114 
I7I C35 H44 SING N N 115 
I7I C37 H45 SING N N 116 
I7I C37 H46 SING N N 117 
I7I C37 H47 SING N N 118 
# 
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 
I7I InChI            InChI                1.06  "InChI=1S/C37H47N9O17P2/c1-5-19(18-6-7-22(47)25(10-18)59-4)46-21-9-17(3)16(2)8-20(21)44(34-28(46)35(53)43-37(54)42-34)11-23(48)29(50)24(49)12-60-64(55,56)63-65(57,58)61-13-26-30(51)31(52)36(62-26)45-15-41-27-32(38)39-14-40-33(27)45/h6-10,14-15,19,23-24,26,29-31,36,47-52H,5,11-13H2,1-4H3,(H,55,56)(H,57,58)(H2,38,39,40)(H2,42,43,53,54)/t19-,23+,24-,26+,29+,30-,31-,36-/m1/s1" 
I7I InChIKey         InChI                1.06  VAUBFXXAVOWJEY-LKEIEZFZSA-N                                                                                                                                                                                                                                                                                                                                                             
I7I SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](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)c7ccc(O)c(OC)c7"                                                                                                                                                                                                                       
I7I SMILES           CACTVS               3.385 "CC[CH](N1c2cc(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)c7ccc(O)c(OC)c7"                                                                                                                                                                                                                                  
I7I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](c1ccc(c(c1)OC)O)N2c3cc(c(cc3N(C4=C2C(=O)NC(=O)N4)C[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)C)C"                                                                                                                                                                                                                          
I7I SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(c1ccc(c(c1)OC)O)N2c3cc(c(cc3N(C4=C2C(=O)NC(=O)N4)CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)C)C"                                                                                                                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           I7I 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[[(2~{S},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-[5-[(1~{R})-1-(3-methoxy-4-oxidanyl-phenyl)propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate" 
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loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I7I "Create component"  2022-02-17 PDBE 
I7I "Modify descriptor" 2022-08-22 RCSB 
I7I "Initial release"   2022-11-16 RCSB 
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