data_A1IY9
# 
_chem_comp.id                                    A1IY9 
_chem_comp.name                                  "(S)-Fenoprofenoyl-CoA" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H48 N7 O18 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},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-(3-phenoxyphenyl)propanethioate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-22 
_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                        991.789 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IY9 
_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        9I2V 
_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 
A1IY9 C4  C1  C 0 1 N N N N N N -32.518 90.418  -28.500 7.198   1.929  0.770  C4  A1IY9 1   
A1IY9 C14 C2  C 0 1 N N N N N N -38.142 90.616  -32.335 -2.172  5.227  -1.381 C14 A1IY9 2   
A1IY9 C5  C3  C 0 1 N N N N N N -32.925 89.161  -27.835 6.235   3.088  1.036  C5  A1IY9 3   
A1IY9 C6  C4  C 0 1 N N N N N N -33.302 87.558  -29.714 4.297   4.115  -0.024 C6  A1IY9 4   
A1IY9 C11 C5  C 0 1 N N N N N N -36.995 89.813  -31.718 -1.624  5.218  -2.810 C11 A1IY9 5   
A1IY9 C7  C6  C 0 1 N N N N N N -33.869 86.173  -29.898 3.284   4.193  -1.138 C7  A1IY9 6   
A1IY9 C8  C7  C 0 1 N N N N N N -34.279 85.864  -31.329 2.322   5.352  -0.871 C8  A1IY9 7   
A1IY9 C9  C8  C 0 1 N N N N N N -36.120 87.414  -31.792 0.383   6.380  -1.932 C9  A1IY9 8   
A1IY9 C10 C9  C 0 1 N N R N N N -36.596 88.601  -32.627 -0.679  6.407  -3.000 C10 A1IY9 9   
A1IY9 C12 C10 C 0 1 N N N N N N -35.753 90.683  -31.465 -0.861  3.915  -3.055 C12 A1IY9 10  
A1IY9 C13 C11 C 0 1 N N N N N N -37.621 89.389  -30.381 -2.784  5.325  -3.802 C13 A1IY9 11  
A1IY9 N1  N1  N 0 1 N N N N N N -33.743 88.227  -28.639 5.251   3.164  -0.046 N1  A1IY9 12  
A1IY9 N2  N2  N 0 1 N N N N N N -34.865 87.017  -32.002 1.338   5.428  -1.954 N2  A1IY9 13  
A1IY9 C3  C12 C 0 1 N N N N N N -31.578 91.724  -25.995 9.338   0.496  1.576  C3  A1IY9 14  
A1IY9 N3  N3  N 0 1 Y N N N N N -35.682 90.897  -42.561 -7.018  -3.908 -1.420 N3  A1IY9 15  
A1IY9 C1  C13 C 0 1 N N N N N N -30.915 93.160  -24.053 10.029  -0.395 3.784  C1  A1IY9 16  
A1IY9 C2  C14 C 0 1 N N S N N N -31.553 93.171  -25.445 10.511  0.018  2.392  C2  A1IY9 17  
A1IY9 O1  O1  O 0 1 N N N N N N -31.919 90.843  -25.200 9.049   -0.068 0.541  O1  A1IY9 18  
A1IY9 S1  S1  S 0 1 N N N N N N -31.147 91.351  -27.713 8.414   1.835  2.108  S1  A1IY9 19  
A1IY9 O2  O2  O 0 1 N N N N N N -32.458 88.015  -30.496 4.253   4.909  0.892  O2  A1IY9 20  
A1IY9 O3  O3  O 0 1 N N N N N N -36.882 86.870  -30.975 0.380   7.214  -1.052 O3  A1IY9 21  
A1IY9 O4  O4  O 0 1 N N N N N N -35.600 89.016  -33.568 -1.420  7.625  -2.905 O4  A1IY9 22  
A1IY9 O5  O5  O 0 1 N N N N N N -37.856 90.933  -33.708 -3.055  4.117  -1.204 O5  A1IY9 23  
A1IY9 P1  P1  P 0 1 N N N N N N -38.956 91.122  -34.863 -3.815  3.815  0.183  P1  A1IY9 24  
A1IY9 O6  O6  O 0 1 N N N N N N -38.761 92.546  -35.210 -4.583  5.010  0.595  O6  A1IY9 25  
A1IY9 O7  O7  O 0 1 N N N N N N -40.197 90.302  -34.801 -2.734  3.453  1.320  O7  A1IY9 26  
A1IY9 O8  O8  O 0 1 N N N N N N -38.114 90.342  -35.972 -4.820  2.573  -0.015 O8  A1IY9 27  
A1IY9 P2  P2  P 0 1 N N N N N N -38.112 88.803  -36.369 -6.112  2.040  0.784  P2  A1IY9 28  
A1IY9 O9  O9  O 0 1 N N N N N N -39.223 87.900  -35.948 -7.399  2.912  0.366  O9  A1IY9 29  
A1IY9 O10 O10 O 0 1 N N N N N N -36.753 88.263  -36.083 -5.879  2.172  2.240  O10 A1IY9 30  
A1IY9 O11 O11 O 0 1 N N N N N N -38.184 89.005  -37.955 -6.369  0.493  0.420  O11 A1IY9 31  
A1IY9 C15 C15 C 0 1 N N N N N N -37.591 90.184  -38.536 -7.381  -0.296 1.048  C15 A1IY9 32  
A1IY9 C16 C16 C 0 1 N N S N N N -37.353 89.903  -39.997 -7.354  -1.713 0.470  C16 A1IY9 33  
A1IY9 O12 O12 O 0 1 N N N N N N -37.045 91.123  -40.693 -7.779  -1.702 -0.910 O12 A1IY9 34  
A1IY9 C17 C17 C 0 1 N N R N N N -37.049 90.737  -42.072 -8.189  -3.058 -1.192 C17 A1IY9 35  
A1IY9 C18 C18 C 0 1 Y N N N N N -34.495 90.649  -41.916 -5.738  -3.635 -1.040 C18 A1IY9 36  
A1IY9 N4  N4  N 0 1 Y N N N N N -33.441 91.000  -42.612 -4.950  -4.607 -1.402 N4  A1IY9 37  
A1IY9 C19 C19 C 0 1 Y N N N N N -33.967 91.549  -43.772 -5.674  -5.561 -2.035 C19 A1IY9 38  
A1IY9 C20 C20 C 0 1 Y N N N N N -33.367 92.126  -44.907 -5.373  -6.801 -2.624 C20 A1IY9 39  
A1IY9 N5  N5  N 0 1 N N N N N N -32.057 92.295  -45.052 -4.075  -7.281 -2.639 N5  A1IY9 40  
A1IY9 N6  N6  N 0 1 Y N N N N N -34.187 92.613  -45.872 -6.364  -7.502 -3.165 N6  A1IY9 41  
A1IY9 C21 C21 C 0 1 Y N N N N N -35.509 92.468  -45.723 -7.605  -7.052 -3.155 C21 A1IY9 42  
A1IY9 N7  N7  N 0 1 Y N N N N N -36.182 91.936  -44.710 -7.933  -5.897 -2.616 N7  A1IY9 43  
A1IY9 C22 C22 C 0 1 Y N N N N N -35.348 91.498  -43.749 -7.010  -5.127 -2.050 C22 A1IY9 44  
A1IY9 C23 C23 C 0 1 N N R N N N -37.694 89.355  -42.198 -8.946  -3.513 0.075  C23 A1IY9 45  
A1IY9 O13 O13 O 0 1 N N N N N N -38.570 89.343  -43.301 -10.351 -3.305 -0.079 O13 A1IY9 46  
A1IY9 C24 C24 C 0 1 N N S N N N -38.446 89.269  -40.874 -8.382  -2.609 1.196  C24 A1IY9 47  
A1IY9 O14 O14 O 0 1 N N N N N N -39.694 89.995  -40.933 -9.422  -1.813 1.768  O14 A1IY9 48  
A1IY9 P3  P3  P 0 1 N N N N N N -41.212 89.437  -41.190 -9.802  -1.860 3.332  P3  A1IY9 49  
A1IY9 O15 O15 O 0 1 N N N N N N -41.184 88.784  -42.523 -10.100 -3.256 3.725  O15 A1IY9 50  
A1IY9 O16 O16 O 0 1 N N N N N N -41.716 88.369  -40.211 -8.564  -1.310 4.202  O16 A1IY9 51  
A1IY9 O17 O17 O 0 1 N N N N N N -42.152 90.627  -41.089 -11.096 -0.940 3.597  O17 A1IY9 52  
A1IY9 C25 C25 C 0 1 Y N N N N N -31.054 94.198  -26.460 11.149  -1.165 1.711  C25 A1IY9 53  
A1IY9 C26 C26 C 0 1 Y N N N N N -29.782 94.084  -27.009 10.411  -2.311 1.482  C26 A1IY9 54  
A1IY9 C27 C27 C 0 1 Y N N N N N -29.355 94.996  -27.958 10.994  -3.398 0.856  C27 A1IY9 55  
A1IY9 C28 C28 C 0 1 Y N N N N N -30.181 96.026  -28.386 12.315  -3.341 0.458  C28 A1IY9 56  
A1IY9 C29 C29 C 0 1 Y N N N N N -31.446 96.150  -27.849 13.058  -2.191 0.686  C29 A1IY9 57  
A1IY9 O18 O18 O 0 1 N N N N N N -32.258 97.225  -28.249 14.358  -2.132 0.294  O18 A1IY9 58  
A1IY9 C30 C30 C 0 1 Y N N N N N -31.722 98.511  -28.486 14.859  -3.178 -0.413 C30 A1IY9 59  
A1IY9 C31 C31 C 0 1 Y N N N N N -30.725 99.023  -27.657 14.569  -3.308 -1.763 C31 A1IY9 60  
A1IY9 C32 C32 C 0 1 Y N N N N N -30.185 100.278 -27.926 15.080  -4.372 -2.480 C32 A1IY9 61  
A1IY9 C33 C33 C 0 1 Y N N N N N -30.629 101.011 -29.005 15.881  -5.309 -1.852 C33 A1IY9 62  
A1IY9 C34 C34 C 0 1 Y N N N N N -31.614 100.487 -29.828 16.172  -5.182 -0.506 C34 A1IY9 63  
A1IY9 C35 C35 C 0 1 Y N N N N N -32.171 99.236  -29.575 15.667  -4.116 0.213  C35 A1IY9 64  
A1IY9 C36 C36 C 0 1 Y N N N N N -31.883 95.240  -26.897 12.469  -1.100 1.309  C36 A1IY9 65  
A1IY9 H1  H1  H 0 1 N N N N N N -32.208 90.169  -29.526 6.638   0.995  0.722  H1  A1IY9 66  
A1IY9 H2  H2  H 0 1 N N N N N N -38.276 91.549  -31.769 -1.346  5.151  -0.674 H2  A1IY9 67  
A1IY9 H3  H3  H 0 1 N N N N N N -39.067 90.022  -32.286 -2.716  6.155  -1.206 H3  A1IY9 68  
A1IY9 H4  H4  H 0 1 N N N N N N -33.505 89.429  -26.940 5.722   2.924  1.984  H4  A1IY9 69  
A1IY9 H5  H5  H 0 1 N N N N N N -34.755 86.072  -29.254 3.798   4.358  -2.085 H5  A1IY9 70  
A1IY9 H6  H6  H 0 1 N N N N N N -33.107 85.442  -29.590 2.724   3.260  -1.185 H6  A1IY9 71  
A1IY9 H7  H7  H 0 1 N N N N N N -35.018 85.049  -31.316 1.808   5.188  0.076  H7  A1IY9 72  
A1IY9 H8  H8  H 0 1 N N N N N N -33.389 85.543  -31.890 2.882   6.286  -0.824 H8  A1IY9 73  
A1IY9 H9  H9  H 0 1 N N N N N N -37.498 88.289  -33.173 -0.209  6.343  -3.981 H9  A1IY9 74  
A1IY9 H10 H10 H 0 1 N N N N N N -36.026 91.536  -30.827 -1.559  3.078  -3.047 H10 A1IY9 75  
A1IY9 H11 H11 H 0 1 N N N N N N -34.981 90.082  -30.962 -0.362  3.963  -4.023 H11 A1IY9 76  
A1IY9 H12 H12 H 0 1 N N N N N N -35.363 91.053  -32.425 -0.117  3.776  -2.270 H12 A1IY9 77  
A1IY9 H13 H13 H 0 1 N N N N N N -37.876 90.284  -29.795 -3.288  6.282  -3.670 H13 A1IY9 78  
A1IY9 H14 H14 H 0 1 N N N N N N -38.533 88.804  -30.572 -2.399  5.254  -4.819 H14 A1IY9 79  
A1IY9 H15 H15 H 0 1 N N N N N N -36.903 88.775  -29.818 -3.490  4.514  -3.624 H15 A1IY9 80  
A1IY9 H16 H16 H 0 1 N N N N N N -34.693 88.084  -28.361 5.286   2.529  -0.779 H16 A1IY9 81  
A1IY9 H17 H17 H 0 1 N N N N N N -34.302 87.532  -32.648 1.373   4.794  -2.687 H17 A1IY9 82  
A1IY9 H18 H18 H 0 1 N N N N N N -31.378 92.370  -23.443 10.877  -0.741 4.375  H18 A1IY9 83  
A1IY9 H19 H19 H 0 1 N N N N N N -29.836 92.966  -24.146 9.567   0.460  4.278  H19 A1IY9 84  
A1IY9 H20 H20 H 0 1 N N N N N N -31.072 94.136  -23.570 9.298   -1.199 3.692  H20 A1IY9 85  
A1IY9 H21 H21 H 0 1 N N N N N N -32.609 93.427  -25.274 11.241  0.822  2.485  H21 A1IY9 86  
A1IY9 H22 H22 H 0 1 N N N N N N -35.890 88.808  -34.449 -1.866  7.748  -2.056 H22 A1IY9 87  
A1IY9 H23 H23 H 0 1 N N N N N N -40.945 90.840  -35.032 -2.193  2.678  1.116  H23 A1IY9 88  
A1IY9 H24 H24 H 0 1 N N N N N N -38.861 87.113  -35.558 -7.611  2.872  -0.577 H24 A1IY9 89  
A1IY9 H25 H25 H 0 1 N N N N N N -36.637 90.408  -38.037 -7.195  -0.338 2.121  H25 A1IY9 90  
A1IY9 H26 H26 H 0 1 N N N N N N -38.273 91.040  -38.425 -8.358  0.152  0.865  H26 A1IY9 91  
A1IY9 H27 H27 H 0 1 N N N N N N -36.474 89.245  -40.061 -6.353  -2.138 0.556  H27 A1IY9 92  
A1IY9 H28 H28 H 0 1 N N N N N N -37.689 91.442  -42.624 -8.849  -3.081 -2.060 H28 A1IY9 93  
A1IY9 H29 H29 H 0 1 N N N N N N -34.436 90.208  -40.932 -5.423  -2.745 -0.516 H29 A1IY9 94  
A1IY9 H30 H30 H 0 1 N N N N N N -31.876 92.786  -45.904 -3.360  -6.761 -2.240 H30 A1IY9 95  
A1IY9 H31 H31 H 0 1 N N N N N N -31.702 92.824  -44.281 -3.880  -8.139 -3.048 H31 A1IY9 96  
A1IY9 H32 H32 H 0 1 N N N N N N -36.112 92.835  -46.540 -8.380  -7.654 -3.607 H32 A1IY9 97  
A1IY9 H33 H33 H 0 1 N N N N N N -36.925 88.571  -42.261 -8.736  -4.561 0.289  H33 A1IY9 98  
A1IY9 H34 H34 H 0 1 N N N N N N -39.451 89.150  -43.004 -10.746 -3.803 -0.808 H34 A1IY9 99  
A1IY9 H35 H35 H 0 1 N N N N N N -38.602 88.218  -40.588 -7.894  -3.211 1.963  H35 A1IY9 100 
A1IY9 H36 H36 H 0 1 N N N N N N -41.886 87.562  -40.682 -8.313  -0.399 3.997  H36 A1IY9 101 
A1IY9 H37 H37 H 0 1 N N N N N N -42.583 90.763  -41.925 -11.382 -0.921 4.521  H37 A1IY9 102 
A1IY9 H38 H38 H 0 1 N N N N N N -29.128 93.284  -26.695 9.378   -2.359 1.793  H38 A1IY9 103 
A1IY9 H39 H39 H 0 1 N N N N N N -28.362 94.905  -28.373 10.415  -4.293 0.679  H39 A1IY9 104 
A1IY9 H40 H40 H 0 1 N N N N N N -29.836 96.725  -29.134 12.769  -4.190 -0.031 H40 A1IY9 105 
A1IY9 H41 H41 H 0 1 N N N N N N -30.374 98.450  -26.812 13.943  -2.577 -2.254 H41 A1IY9 106 
A1IY9 H42 H42 H 0 1 N N N N N N -29.414 100.679 -27.285 14.855  -4.473 -3.531 H42 A1IY9 107 
A1IY9 H43 H43 H 0 1 N N N N N N -30.213 101.987 -29.208 16.279  -6.141 -2.414 H43 A1IY9 108 
A1IY9 H44 H44 H 0 1 N N N N N N -31.955 101.058 -30.679 16.801  -5.913 -0.019 H44 A1IY9 109 
A1IY9 H45 H45 H 0 1 N N N N N N -32.941 98.838  -30.219 15.895  -4.018 1.265  H45 A1IY9 110 
A1IY9 H46 H46 H 0 1 N N N N N N -32.877 95.336  -26.486 13.045  -0.204 1.488  H46 A1IY9 111 
A1IY9 H47 H47 H 0 1 N N N N N N -33.397 91.079  -28.533 7.712   2.093  -0.177 H47 A1IY9 112 
A1IY9 H48 H48 H 0 1 N N N N N N -32.010 88.630  -27.534 6.795   4.022  1.084  H48 A1IY9 113 
# 
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 
A1IY9 N6  C21 DOUB Y N 1   
A1IY9 N6  C20 SING Y N 2   
A1IY9 C21 N7  SING Y N 3   
A1IY9 N5  C20 SING N N 4   
A1IY9 C20 C19 DOUB Y N 5   
A1IY9 N7  C22 DOUB Y N 6   
A1IY9 C19 C22 SING Y N 7   
A1IY9 C19 N4  SING Y N 8   
A1IY9 C22 N3  SING Y N 9   
A1IY9 O13 C23 SING N N 10  
A1IY9 N4  C18 DOUB Y N 11  
A1IY9 N3  C17 SING N N 12  
A1IY9 N3  C18 SING Y N 13  
A1IY9 O15 P3  DOUB N N 14  
A1IY9 C23 C17 SING N N 15  
A1IY9 C23 C24 SING N N 16  
A1IY9 C17 O12 SING N N 17  
A1IY9 P3  O17 SING N N 18  
A1IY9 P3  O14 SING N N 19  
A1IY9 P3  O16 SING N N 20  
A1IY9 O14 C24 SING N N 21  
A1IY9 C24 C16 SING N N 22  
A1IY9 O12 C16 SING N N 23  
A1IY9 C16 C15 SING N N 24  
A1IY9 C15 O11 SING N N 25  
A1IY9 O11 P2  SING N N 26  
A1IY9 P2  O10 DOUB N N 27  
A1IY9 P2  O8  SING N N 28  
A1IY9 P2  O9  SING N N 29  
A1IY9 O8  P1  SING N N 30  
A1IY9 O6  P1  DOUB N N 31  
A1IY9 P1  O7  SING N N 32  
A1IY9 P1  O5  SING N N 33  
A1IY9 O5  C14 SING N N 34  
A1IY9 O4  C10 SING N N 35  
A1IY9 C10 C9  SING N N 36  
A1IY9 C10 C11 SING N N 37  
A1IY9 C14 C11 SING N N 38  
A1IY9 N2  C9  SING N N 39  
A1IY9 N2  C8  SING N N 40  
A1IY9 C9  O3  DOUB N N 41  
A1IY9 C11 C12 SING N N 42  
A1IY9 C11 C13 SING N N 43  
A1IY9 C8  C7  SING N N 44  
A1IY9 O2  C6  DOUB N N 45  
A1IY9 C7  C6  SING N N 46  
A1IY9 C34 C35 DOUB Y N 47  
A1IY9 C34 C33 SING Y N 48  
A1IY9 C6  N1  SING N N 49  
A1IY9 C35 C30 SING Y N 50  
A1IY9 C33 C32 DOUB Y N 51  
A1IY9 N1  C5  SING N N 52  
A1IY9 C4  C5  SING N N 53  
A1IY9 C4  S1  SING N N 54  
A1IY9 C30 O18 SING N N 55  
A1IY9 C30 C31 DOUB Y N 56  
A1IY9 C28 C27 DOUB Y N 57  
A1IY9 C28 C29 SING Y N 58  
A1IY9 O18 C29 SING N N 59  
A1IY9 C27 C26 SING Y N 60  
A1IY9 C32 C31 SING Y N 61  
A1IY9 C29 C36 DOUB Y N 62  
A1IY9 S1  C3  SING N N 63  
A1IY9 C26 C25 DOUB Y N 64  
A1IY9 C36 C25 SING Y N 65  
A1IY9 C25 C2  SING N N 66  
A1IY9 C3  C2  SING N N 67  
A1IY9 C3  O1  DOUB N N 68  
A1IY9 C2  C1  SING N N 69  
A1IY9 C4  H1  SING N N 70  
A1IY9 C14 H2  SING N N 71  
A1IY9 C14 H3  SING N N 72  
A1IY9 C5  H4  SING N N 73  
A1IY9 C7  H5  SING N N 74  
A1IY9 C7  H6  SING N N 75  
A1IY9 C8  H7  SING N N 76  
A1IY9 C8  H8  SING N N 77  
A1IY9 C10 H9  SING N N 78  
A1IY9 C12 H10 SING N N 79  
A1IY9 C12 H11 SING N N 80  
A1IY9 C12 H12 SING N N 81  
A1IY9 C13 H13 SING N N 82  
A1IY9 C13 H14 SING N N 83  
A1IY9 C13 H15 SING N N 84  
A1IY9 N1  H16 SING N N 85  
A1IY9 N2  H17 SING N N 86  
A1IY9 C1  H18 SING N N 87  
A1IY9 C1  H19 SING N N 88  
A1IY9 C1  H20 SING N N 89  
A1IY9 C2  H21 SING N N 90  
A1IY9 O4  H22 SING N N 91  
A1IY9 O7  H23 SING N N 92  
A1IY9 O9  H24 SING N N 93  
A1IY9 C15 H25 SING N N 94  
A1IY9 C15 H26 SING N N 95  
A1IY9 C16 H27 SING N N 96  
A1IY9 C17 H28 SING N N 97  
A1IY9 C18 H29 SING N N 98  
A1IY9 N5  H30 SING N N 99  
A1IY9 N5  H31 SING N N 100 
A1IY9 C21 H32 SING N N 101 
A1IY9 C23 H33 SING N N 102 
A1IY9 O13 H34 SING N N 103 
A1IY9 C24 H35 SING N N 104 
A1IY9 O16 H36 SING N N 105 
A1IY9 O17 H37 SING N N 106 
A1IY9 C26 H38 SING N N 107 
A1IY9 C27 H39 SING N N 108 
A1IY9 C28 H40 SING N N 109 
A1IY9 C31 H41 SING N N 110 
A1IY9 C32 H42 SING N N 111 
A1IY9 C33 H43 SING N N 112 
A1IY9 C34 H44 SING N N 113 
A1IY9 C35 H45 SING N N 114 
A1IY9 C36 H46 SING N N 115 
A1IY9 C4  H47 SING N N 116 
A1IY9 C5  H48 SING N N 117 
# 
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 
A1IY9 InChI            InChI                1.06  "InChI=1S/C36H48N7O18P3S/c1-21(22-8-7-11-24(16-22)58-23-9-5-4-6-10-23)35(48)65-15-14-38-26(44)12-13-39-33(47)30(46)36(2,3)18-57-64(54,55)61-63(52,53)56-17-25-29(60-62(49,50)51)28(45)34(59-25)43-20-42-27-31(37)40-19-41-32(27)43/h4-11,16,19-21,25,28-30,34,45-46H,12-15,17-18H2,1-3H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t21-,25-,28+,29+,30-,34+/m0/s1" 
A1IY9 InChIKey         InChI                1.06  OTTFNKHXEHYZEJ-KRDHYROXSA-N                                                                                                                                                                                                                                                                                                                                                             
A1IY9 SMILES_CANONICAL CACTVS               3.385 "C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4cccc(Oc5ccccc5)c4"                                                                                                                                                                                                                                   
A1IY9 SMILES           CACTVS               3.385 "C[CH](C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4cccc(Oc5ccccc5)c4"                                                                                                                                                                                                                                           
A1IY9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cccc(c1)Oc2ccccc2)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"                                                                                                                                                                                                                                        
A1IY9 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cccc(c1)Oc2ccccc2)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           A1IY9 
_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~{R})-4-[[[(2~{S},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-(3-phenoxyphenyl)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 
A1IY9 "Create component" 2025-01-22 PDBE 
A1IY9 "Initial release"  2025-06-11 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IY9 
_pdbx_chem_comp_synonyms.name         "~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},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-(3-phenoxyphenyl)propanethioate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
