data_A1I1O
# 
_chem_comp.id                                    A1I1O 
_chem_comp.name                                  Naproxenoyl-CoA 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H48 N7 O18 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-(7-methoxynaphthalen-2-yl)propanethioate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-10 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        979.778 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I1O 
_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        9I2X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1I1O C4  C1  C 0 1 Y N N N N N -29.704 96.789 -29.485 17.029  -3.382 -0.787 C4  A1I1O 1   
A1I1O C14 C2  C 0 1 N N N N N N -33.174 87.534 -29.682 6.436   2.313  0.877  C14 A1I1O 2   
A1I1O C5  C3  C 0 1 Y N N N N N -30.141 95.901 -28.459 16.208  -2.561 0.006  C5  A1I1O 3   
A1I1O C6  C4  C 0 1 Y N N N N N -29.296 94.964 -27.814 14.973  -3.020 0.494  C6  A1I1O 4   
A1I1O C11 C5  C 0 1 N N N N N N -31.727 92.020 -26.135 12.414  0.168  1.737  C11 A1I1O 5   
A1I1O C7  C6  C 0 1 Y N N N N N -29.773 94.125 -26.837 14.204  -2.199 1.260  C7  A1I1O 6   
A1I1O C8  C7  C 0 1 Y N N N N N -31.099 94.172 -26.421 14.622  -0.905 1.568  C8  A1I1O 7   
A1I1O C9  C8  C 0 1 N N S N N N -31.687 93.207 -25.410 13.744  -0.024 2.419  C9  A1I1O 8   
A1I1O C10 C9  C 0 1 N N N N N N -31.126 92.623 -24.039 13.527  -0.685 3.782  C10 A1I1O 9   
A1I1O C12 C10 C 0 1 N N N N N N -31.799 89.653 -27.620 9.894   0.992  1.234  C12 A1I1O 10  
A1I1O C13 C11 C 0 1 N N N N N N -33.129 89.634 -28.392 8.674   1.795  1.690  C13 A1I1O 11  
A1I1O N1  N1  N 0 1 N N N N N N -33.623 88.301 -28.686 7.612   1.683  0.687  N1  A1I1O 12  
A1I1O N2  N2  N 0 1 N N N N N N -34.741 86.616 -31.848 3.063   2.889  -0.703 N2  A1I1O 13  
A1I1O C3  C12 C 0 1 Y N N N N N -30.574 97.654 -30.087 18.221  -2.908 -1.240 C3  A1I1O 14  
A1I1O N3  N3  N 0 1 Y N N N N N -35.492 90.660 -42.434 -11.320 0.675  1.155  N3  A1I1O 15  
A1I1O C1  C13 C 0 1 N N N N N N -34.183 98.415 -30.205 20.604  -2.075 -2.192 C1  A1I1O 16  
A1I1O O1  O1  O 0 1 N N N N N N -32.761 98.594 -30.299 19.841  -1.168 -1.394 O1  A1I1O 17  
A1I1O C2  C14 C 0 1 Y N N N N N -31.932 97.697 -29.671 18.645  -1.613 -0.927 C2  A1I1O 18  
A1I1O O2  O2  O 0 1 N N N N N N -32.206 91.258 -25.372 12.200  -0.358 0.664  O2  A1I1O 19  
A1I1O S1  S1  S 0 1 N N N N N N -30.994 91.286 -27.629 11.205  1.130  2.474  S1  A1I1O 20  
A1I1O O3  O3  O 0 1 N N N N N N -32.331 87.947 -30.496 6.256   2.972  1.878  O3  A1I1O 21  
A1I1O C15 C15 C 0 1 N N N N N N -33.704 86.118 -29.676 5.344   2.198  -0.156 C15 A1I1O 22  
A1I1O C16 C16 C 0 1 N N N N N N -34.208 85.557 -31.015 4.125   3.001  0.300  C16 A1I1O 23  
A1I1O C17 C17 C 0 1 N N N N N N -35.918 87.201 -31.617 1.887   3.519  -0.513 C17 A1I1O 24  
A1I1O O4  O4  O 0 1 N N N N N N -36.813 86.755 -30.860 1.673   4.103  0.528  O4  A1I1O 25  
A1I1O C18 C18 C 0 1 N N S N N N -35.948 88.587 -32.213 0.838   3.498  -1.595 C18 A1I1O 26  
A1I1O O5  O5  O 0 1 N N N N N N -35.918 88.512 -33.619 1.380   2.898  -2.773 O5  A1I1O 27  
A1I1O C19 C19 C 0 1 N N N N N N -36.976 89.632 -31.694 -0.369  2.687  -1.118 C19 A1I1O 28  
A1I1O C20 C20 C 0 1 N N N N N N -36.064 90.855 -31.552 0.093   1.297  -0.677 C20 A1I1O 29  
A1I1O C21 C21 C 0 1 N N N N N N -37.566 89.278 -30.328 -1.032  3.403  0.060  C21 A1I1O 30  
A1I1O C22 C22 C 0 1 N N N N N N -38.184 89.796 -32.611 -1.376  2.550  -2.263 C22 A1I1O 31  
A1I1O O6  O6  O 0 1 N N N N N N -37.987 90.861 -33.531 -2.503  1.793  -1.818 O6  A1I1O 32  
A1I1O P1  P1  P 0 1 N N N N N N -38.898 91.002 -34.841 -3.760  1.454  -2.765 P1  A1I1O 33  
A1I1O O7  O7  O 0 1 N N N N N N -38.573 92.422 -35.111 -3.284  0.782  -3.995 O7  A1I1O 34  
A1I1O O8  O8  O 0 1 N N N N N N -40.216 90.295 -34.759 -4.520  2.818  -3.158 O8  A1I1O 35  
A1I1O O9  O9  O 0 1 N N N N N N -37.964 90.207 -35.853 -4.775  0.480  -1.981 O9  A1I1O 36  
A1I1O P2  P2  P 0 1 N N N N N N -37.982 88.681 -36.275 -5.946  -0.522 -2.445 P2  A1I1O 37  
A1I1O O10 O10 O 0 1 N N N N N N -39.091 87.805 -35.828 -5.299  -1.907 -2.949 O10 A1I1O 38  
A1I1O O11 O11 O 0 1 N N N N N N -36.650 88.055 -36.052 -6.715  0.095  -3.549 O11 A1I1O 39  
A1I1O O12 O12 O 0 1 N N N N N N -38.148 88.952 -37.843 -6.929  -0.810 -1.203 O12 A1I1O 40  
A1I1O C23 C23 C 0 1 N N N N N N -37.155 89.718 -38.564 -8.127  -1.581 -1.321 C23 A1I1O 41  
A1I1O C24 C24 C 0 1 N N R N N N -37.823 90.237 -39.818 -8.819  -1.659 0.042  C24 A1I1O 42  
A1I1O O13 O13 O 0 1 N N N N N N -36.898 91.006 -40.613 -9.289  -0.356 0.427  O13 A1I1O 43  
A1I1O C25 C25 C 0 1 N N R N N N -36.834 90.431 -41.923 -10.517 -0.550 1.161  C25 A1I1O 44  
A1I1O C26 C26 C 0 1 Y N N N N N -34.285 90.484 -41.807 -11.196 1.717  0.285  C26 A1I1O 45  
A1I1O N4  N4  N 0 1 Y N N N N N -33.268 90.918 -42.511 -12.070 2.639  0.568  N4  A1I1O 46  
A1I1O C27 C27 C 0 1 Y N N N N N -33.846 91.420 -43.668 -12.808 2.249  1.635  C27 A1I1O 47  
A1I1O C28 C28 C 0 1 Y N N N N N -33.303 92.028 -44.815 -13.868 2.814  2.364  C28 A1I1O 48  
A1I1O N5  N5  N 0 1 N N N N N N -32.013 92.302 -44.978 -14.372 4.059  2.030  N5  A1I1O 49  
A1I1O N6  N6  N 0 1 Y N N N N N -34.172 92.445 -45.772 -14.375 2.126  3.381  N6  A1I1O 50  
A1I1O C29 C29 C 0 1 Y N N N N N -35.478 92.206 -45.604 -13.901 0.937  3.707  C29 A1I1O 51  
A1I1O N7  N7  N 0 1 Y N N N N N -36.099 91.639 -44.574 -12.910 0.369  3.053  N7  A1I1O 52  
A1I1O C30 C30 C 0 1 Y N N N N N -35.219 91.272 -43.626 -12.339 0.981  2.021  C30 A1I1O 53  
A1I1O C31 C31 C 0 1 N N R N N N -37.247 88.979 -41.771 -11.234 -1.676 0.374  C31 A1I1O 54  
A1I1O O14 O14 O 0 1 N N N N N N -37.556 88.497 -43.059 -12.144 -2.387 1.216  O14 A1I1O 55  
A1I1O C32 C32 C 0 1 N N S N N N -38.382 89.157 -40.761 -10.048 -2.584 -0.047 C32 A1I1O 56  
A1I1O O15 O15 O 0 1 N N N N N N -39.570 89.652 -41.345 -9.917  -3.685 0.853  O15 A1I1O 57  
A1I1O P3  P3  P 0 1 N N N N N N -41.010 88.940 -41.188 -9.997  -5.221 0.378  P3  A1I1O 58  
A1I1O O16 O16 O 0 1 N N N N N N -41.117 88.183 -42.497 -9.005  -5.458 -0.695 O16 A1I1O 59  
A1I1O O17 O17 O 0 1 N N N N N N -41.075 87.887 -40.110 -9.677  -6.187 1.626  O17 A1I1O 60  
A1I1O O18 O18 O 0 1 N N N N N N -41.908 90.089 -40.873 -11.474 -5.535 -0.179 O18 A1I1O 61  
A1I1O C33 C33 C 0 1 Y N N N N N -31.937 95.062 -27.030 15.811  -0.426 1.113  C33 A1I1O 62  
A1I1O C34 C34 C 0 1 Y N N N N N -31.498 95.945 -28.045 16.633  -1.245 0.319  C34 A1I1O 63  
A1I1O C35 C35 C 0 1 Y N N N N N -32.381 96.866 -28.670 17.872  -0.789 -0.159 C35 A1I1O 64  
A1I1O H1  H1  H 0 1 N N N N N N -28.668 96.778 -29.792 16.716  -4.386 -1.033 H1  A1I1O 65  
A1I1O H2  H2  H 0 1 N N N N N N -28.255 94.909 -28.097 14.636  -4.020 0.264  H2  A1I1O 66  
A1I1O H3  H3  H 0 1 N N N N N N -29.102 93.412 -26.381 13.255  -2.554 1.634  H3  A1I1O 67  
A1I1O H4  H4  H 0 1 N N N N N N -32.718 93.535 -25.209 14.225  0.944  2.557  H4  A1I1O 68  
A1I1O H5  H5  H 0 1 N N N N N N -31.869 91.942 -23.598 13.045  -1.653 3.644  H5  A1I1O 69  
A1I1O H6  H6  H 0 1 N N N N N N -30.193 92.073 -24.230 14.489  -0.824 4.275  H6  A1I1O 70  
A1I1O H7  H7  H 0 1 N N N N N N -30.928 93.451 -23.342 12.892  -0.048 4.397  H7  A1I1O 71  
A1I1O H8  H8  H 0 1 N N N N N N -31.995 89.365 -26.577 9.615   -0.055 1.115  H8  A1I1O 72  
A1I1O H9  H9  H 0 1 N N N N N N -31.116 88.923 -28.080 10.251  1.383  0.282  H9  A1I1O 73  
A1I1O H10 H10 H 0 1 N N N N N N -32.984 90.167 -29.343 8.316   1.403  2.643  H10 A1I1O 74  
A1I1O H11 H11 H 0 1 N N N N N N -33.886 90.158 -27.790 8.952   2.842  1.809  H11 A1I1O 75  
A1I1O H12 H12 H 0 1 N N N N N N -34.348 87.933 -28.104 7.756   1.155  -0.115 H12 A1I1O 76  
A1I1O H13 H13 H 0 1 N N N N N N -34.202 86.923 -32.632 3.207   2.362  -1.505 H13 A1I1O 77  
A1I1O H14 H14 H 0 1 N N N N N N -30.230 98.304 -30.878 18.849  -3.541 -1.849 H14 A1I1O 78  
A1I1O H15 H15 H 0 1 N N N N N N -34.692 99.216 -30.761 21.534  -1.596 -2.498 H15 A1I1O 79  
A1I1O H16 H16 H 0 1 N N N N N N -34.459 97.440 -30.633 20.830  -2.969 -1.610 H16 A1I1O 80  
A1I1O H17 H17 H 0 1 N N N N N N -34.488 98.452 -29.149 20.030  -2.353 -3.076 H17 A1I1O 81  
A1I1O H18 H18 H 0 1 N N N N N N -34.541 86.080 -28.964 5.702   2.589  -1.108 H18 A1I1O 82  
A1I1O H19 H19 H 0 1 N N N N N N -32.894 85.462 -29.325 5.066   1.151  -0.275 H19 A1I1O 83  
A1I1O H20 H20 H 0 1 N N N N N N -34.999 84.818 -30.821 4.403   4.048  0.420  H20 A1I1O 84  
A1I1O H21 H21 H 0 1 N N N N N N -33.372 85.071 -31.540 3.767   2.609  1.253  H21 A1I1O 85  
A1I1O H22 H22 H 0 1 N N N N N N -34.977 89.019 -31.930 0.525   4.518  -1.817 H22 A1I1O 86  
A1I1O H23 H23 H 0 1 N N N N N N -36.738 88.150 -33.935 1.679   1.987  -2.648 H23 A1I1O 87  
A1I1O H24 H24 H 0 1 N N N N N N -35.234 90.617 -30.871 0.809   1.394  0.139  H24 A1I1O 88  
A1I1O H25 H25 H 0 1 N N N N N N -35.662 91.129 -32.538 -0.767  0.719  -0.338 H25 A1I1O 89  
A1I1O H26 H26 H 0 1 N N N N N N -36.642 91.698 -31.145 0.564   0.787  -1.517 H26 A1I1O 90  
A1I1O H27 H27 H 0 1 N N N N N N -36.752 89.141 -29.601 -1.258  4.432  -0.220 H27 A1I1O 91  
A1I1O H28 H28 H 0 1 N N N N N N -38.225 90.092 -29.992 -1.955  2.888  0.326  H28 A1I1O 92  
A1I1O H29 H29 H 0 1 N N N N N N -38.145 88.346 -30.409 -0.354  3.399  0.915  H29 A1I1O 93  
A1I1O H30 H30 H 0 1 N N N N N N -39.073 90.009 -31.999 -1.705  3.541  -2.577 H30 A1I1O 94  
A1I1O H31 H31 H 0 1 N N N N N N -38.340 88.862 -33.171 -0.904  2.040  -3.103 H31 A1I1O 95  
A1I1O H32 H32 H 0 1 N N N N N N -40.919 90.915 -34.915 -4.859  3.311  -2.398 H32 A1I1O 96  
A1I1O H33 H33 H 0 1 N N N N N N -38.735 86.997 -35.478 -4.780  -2.367 -2.276 H33 A1I1O 97  
A1I1O H34 H34 H 0 1 N N N N N N -36.301 89.076 -38.828 -8.794  -1.107 -2.041 H34 A1I1O 98  
A1I1O H35 H35 H 0 1 N N N N N N -36.805 90.558 -37.947 -7.880  -2.587 -1.661 H35 A1I1O 99  
A1I1O H36 H36 H 0 1 N N N N N N -38.660 90.884 -39.516 -8.123  -2.038 0.790  H36 A1I1O 100 
A1I1O H37 H37 H 0 1 N N N N N N -37.561 90.931 -42.579 -10.311 -0.867 2.183  H37 A1I1O 101 
A1I1O H38 H38 H 0 1 N N N N N N -34.183 90.033 -40.831 -10.479 1.770  -0.520 H38 A1I1O 102 
A1I1O H39 H39 H 0 1 N N N N N N -31.884 92.803 -45.834 -13.993 4.552  1.285  H39 A1I1O 103 
A1I1O H40 H40 H 0 1 N N N N N N -31.692 92.861 -44.213 -15.104 4.439  2.540  H40 A1I1O 104 
A1I1O H41 H41 H 0 1 N N N N N N -36.116 92.517 -46.418 -14.343 0.412  4.541  H41 A1I1O 105 
A1I1O H42 H42 H 0 1 N N N N N N -36.429 88.404 -41.312 -11.748 -1.275 -0.500 H42 A1I1O 106 
A1I1O H43 H43 H 0 1 N N N N N N -37.820 87.586 -43.002 -12.853 -1.839 1.579  H43 A1I1O 107 
A1I1O H44 H44 H 0 1 N N N N N N -38.552 88.221 -40.208 -10.184 -2.940 -1.069 H44 A1I1O 108 
A1I1O H45 H45 H 0 1 N N N N N N -41.165 87.030 -40.509 -9.708  -7.129 1.413  H45 A1I1O 109 
A1I1O H46 H46 H 0 1 N N N N N N -42.505 90.233 -41.598 -12.177 -5.401 0.472  H46 A1I1O 110 
A1I1O H47 H47 H 0 1 N N N N N N -32.973 95.093 -26.726 16.122  0.578  1.359  H47 A1I1O 111 
A1I1O H48 H48 H 0 1 N N N N N N -33.413 96.914 -28.357 18.211  0.209  0.076  H48 A1I1O 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 
A1I1O N6  C29 DOUB Y N 1   
A1I1O N6  C28 SING Y N 2   
A1I1O C29 N7  SING Y N 3   
A1I1O N5  C28 SING N N 4   
A1I1O C28 C27 DOUB Y N 5   
A1I1O N7  C30 DOUB Y N 6   
A1I1O C27 C30 SING Y N 7   
A1I1O C27 N4  SING Y N 8   
A1I1O C30 N3  SING Y N 9   
A1I1O O14 C31 SING N N 10  
A1I1O N4  C26 DOUB Y N 11  
A1I1O O16 P3  DOUB N N 12  
A1I1O N3  C25 SING N N 13  
A1I1O N3  C26 SING Y N 14  
A1I1O C25 C31 SING N N 15  
A1I1O C25 O13 SING N N 16  
A1I1O C31 C32 SING N N 17  
A1I1O O15 P3  SING N N 18  
A1I1O O15 C32 SING N N 19  
A1I1O P3  O18 SING N N 20  
A1I1O P3  O17 SING N N 21  
A1I1O C32 C24 SING N N 22  
A1I1O O13 C24 SING N N 23  
A1I1O C24 C23 SING N N 24  
A1I1O C23 O12 SING N N 25  
A1I1O O12 P2  SING N N 26  
A1I1O P2  O11 DOUB N N 27  
A1I1O P2  O9  SING N N 28  
A1I1O P2  O10 SING N N 29  
A1I1O O9  P1  SING N N 30  
A1I1O O7  P1  DOUB N N 31  
A1I1O P1  O8  SING N N 32  
A1I1O P1  O6  SING N N 33  
A1I1O O5  C18 SING N N 34  
A1I1O O6  C22 SING N N 35  
A1I1O C22 C19 SING N N 36  
A1I1O C18 C19 SING N N 37  
A1I1O C18 C17 SING N N 38  
A1I1O N2  C17 SING N N 39  
A1I1O N2  C16 SING N N 40  
A1I1O C19 C20 SING N N 41  
A1I1O C19 C21 SING N N 42  
A1I1O C17 O4  DOUB N N 43  
A1I1O C16 C15 SING N N 44  
A1I1O O3  C14 DOUB N N 45  
A1I1O O1  C1  SING N N 46  
A1I1O O1  C2  SING N N 47  
A1I1O C3  C2  DOUB Y N 48  
A1I1O C3  C4  SING Y N 49  
A1I1O C14 C15 SING N N 50  
A1I1O C14 N1  SING N N 51  
A1I1O C2  C35 SING Y N 52  
A1I1O C4  C5  DOUB Y N 53  
A1I1O N1  C13 SING N N 54  
A1I1O C35 C34 DOUB Y N 55  
A1I1O C5  C34 SING Y N 56  
A1I1O C5  C6  SING Y N 57  
A1I1O C13 C12 SING N N 58  
A1I1O C34 C33 SING Y N 59  
A1I1O C6  C7  DOUB Y N 60  
A1I1O S1  C12 SING N N 61  
A1I1O S1  C11 SING N N 62  
A1I1O C33 C8  DOUB Y N 63  
A1I1O C7  C8  SING Y N 64  
A1I1O C8  C9  SING N N 65  
A1I1O C11 C9  SING N N 66  
A1I1O C11 O2  DOUB N N 67  
A1I1O C9  C10 SING N N 68  
A1I1O C4  H1  SING N N 69  
A1I1O C6  H2  SING N N 70  
A1I1O C7  H3  SING N N 71  
A1I1O C9  H4  SING N N 72  
A1I1O C10 H5  SING N N 73  
A1I1O C10 H6  SING N N 74  
A1I1O C10 H7  SING N N 75  
A1I1O C12 H8  SING N N 76  
A1I1O C12 H9  SING N N 77  
A1I1O C13 H10 SING N N 78  
A1I1O C13 H11 SING N N 79  
A1I1O N1  H12 SING N N 80  
A1I1O N2  H13 SING N N 81  
A1I1O C3  H14 SING N N 82  
A1I1O C1  H15 SING N N 83  
A1I1O C1  H16 SING N N 84  
A1I1O C1  H17 SING N N 85  
A1I1O C15 H18 SING N N 86  
A1I1O C15 H19 SING N N 87  
A1I1O C16 H20 SING N N 88  
A1I1O C16 H21 SING N N 89  
A1I1O C18 H22 SING N N 90  
A1I1O O5  H23 SING N N 91  
A1I1O C20 H24 SING N N 92  
A1I1O C20 H25 SING N N 93  
A1I1O C20 H26 SING N N 94  
A1I1O C21 H27 SING N N 95  
A1I1O C21 H28 SING N N 96  
A1I1O C21 H29 SING N N 97  
A1I1O C22 H30 SING N N 98  
A1I1O C22 H31 SING N N 99  
A1I1O O8  H32 SING N N 100 
A1I1O O10 H33 SING N N 101 
A1I1O C23 H34 SING N N 102 
A1I1O C23 H35 SING N N 103 
A1I1O C24 H36 SING N N 104 
A1I1O C25 H37 SING N N 105 
A1I1O C26 H38 SING N N 106 
A1I1O N5  H39 SING N N 107 
A1I1O N5  H40 SING N N 108 
A1I1O C29 H41 SING N N 109 
A1I1O C31 H42 SING N N 110 
A1I1O O14 H43 SING N N 111 
A1I1O C32 H44 SING N N 112 
A1I1O O17 H45 SING N N 113 
A1I1O O18 H46 SING N N 114 
A1I1O C33 H47 SING N N 115 
A1I1O C35 H48 SING N N 116 
# 
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 
A1I1O InChI            InChI                1.06  "InChI=1S/C35H48N7O18P3S/c1-19(21-6-5-20-7-8-23(55-4)14-22(20)13-21)34(47)64-12-11-37-25(43)9-10-38-32(46)29(45)35(2,3)16-57-63(53,54)60-62(51,52)56-15-24-28(59-61(48,49)50)27(44)33(58-24)42-18-41-26-30(36)39-17-40-31(26)42/h5-8,13-14,17-19,24,27-29,33,44-45H,9-12,15-16H2,1-4H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t19-,24+,27+,28+,29+,33+/m0/s1" 
A1I1O InChIKey         InChI                1.06  SAHWFIOQEWXFSQ-PQXPHSRXSA-N                                                                                                                                                                                                                                                                                                                                                           
A1I1O SMILES_CANONICAL CACTVS               3.385 "COc1ccc2ccc(cc2c1)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45"                                                                                                                                                                                                                                  
A1I1O SMILES           CACTVS               3.385 "COc1ccc2ccc(cc2c1)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N)ncnc45"                                                                                                                                                                                                                                          
A1I1O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccc2ccc(cc2c1)OC)C(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O"                                                                                                                                                                                                                                       
A1I1O SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccc2ccc(cc2c1)OC)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O"                                                                                                                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1I1O 
_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        "~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-(7-methoxynaphthalen-2-yl)propanethioate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I1O "Create component" 2025-02-10 PDBE 
A1I1O "Initial release"  2025-06-11 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1I1O 
_pdbx_chem_comp_synonyms.name         "~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-(7-methoxynaphthalen-2-yl)propanethioate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
