data_A1IY0
# 
_chem_comp.id                                    A1IY0 
_chem_comp.name                                  "[[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-2-(methylamino)-6-oxidanyl-2-(propylamino)-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H33 N7 O13 P2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-17 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        673.528 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IY0 
_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        9GMR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IY0 C10 C1  C 0 1 N N N N N N 143.528 155.929 84.390 4.139  -2.372 -0.957 C10 A1IY0 1  
A1IY0 C13 C2  C 0 1 N N S N N N 135.807 152.630 82.658 -5.249 -1.088 2.618  C13 A1IY0 2  
A1IY0 C15 C3  C 0 1 N N R N N N 135.051 152.368 80.430 -5.536 0.601  0.925  C15 A1IY0 3  
A1IY0 C17 C4  C 0 1 Y N N N N N 135.782 151.009 77.260 -7.602 1.921  -1.776 C17 A1IY0 4  
A1IY0 C20 C5  C 0 1 Y N N N N N 135.711 151.095 75.938 -8.526 2.887  -2.211 C20 A1IY0 5  
A1IY0 C01 C6  C 0 1 N N R N N N 145.133 157.456 85.436 6.406  -1.326 -1.256 C01 A1IY0 6  
A1IY0 C02 C7  C 0 1 N N R N N N 146.425 156.968 85.290 7.153  -0.375 -0.282 C02 A1IY0 7  
A1IY0 C03 C8  C 0 1 N N R N N N 148.198 156.929 87.096 7.193  1.982  0.165  C03 A1IY0 8  
A1IY0 C04 C9  C 0 1 N N N N N N 148.728 158.925 88.340 6.437  4.195  0.791  C04 A1IY0 9  
A1IY0 C05 C10 C 0 1 N N N N N N 148.459 159.671 89.687 5.624  5.404  0.323  C05 A1IY0 10 
A1IY0 C06 C11 C 0 1 N N N N N N 148.545 161.195 89.460 5.642  6.482  1.408  C06 A1IY0 11 
A1IY0 C07 C12 C 0 1 N N N N N N 150.216 155.695 87.454 9.224  2.847  -0.829 C07 A1IY0 12 
A1IY0 C08 C13 C 0 1 N N R N N N 146.449 155.565 85.810 6.196  -0.429 0.956  C08 A1IY0 13 
A1IY0 C09 C14 C 0 1 N N R N N N 144.195 156.271 85.653 4.925  -1.060 -0.914 C09 A1IY0 14 
A1IY0 C11 C15 C 0 1 N N N N N N 137.571 154.205 82.053 -3.352 -2.217 1.415  C11 A1IY0 15 
A1IY0 C12 C16 C 0 1 N N R N N N 136.127 153.878 81.910 -3.966 -0.867 1.794  C12 A1IY0 16 
A1IY0 C14 C17 C 0 1 N N R N N N 135.378 151.637 81.684 -6.356 -0.381 1.799  C14 A1IY0 17 
A1IY0 C16 C18 C 0 1 Y N N N N N 136.120 150.483 79.403 -6.201 0.291  -1.490 C16 A1IY0 18 
A1IY0 C18 C19 C 0 1 Y N N N N N 135.234 151.983 78.060 -7.151 1.985  -0.447 C18 A1IY0 19 
A1IY0 C19 C20 C 0 1 Y N N N N N 134.555 153.107 76.186 -8.482 3.828  -0.103 C19 A1IY0 20 
A1IY0 N01 N1  N 0 1 N N N N N N 148.277 157.543 88.453 6.420  3.160  -0.250 N01 A1IY0 21 
A1IY0 N02 N2  N 0 1 N N N N N N 149.543 156.690 86.606 8.596  2.347  0.402  N02 A1IY0 22 
A1IY0 N03 N3  N 0 1 Y N N N N N 135.470 151.610 79.302 -6.269 0.946  -0.296 N03 A1IY0 23 
A1IY0 N04 N4  N 0 1 Y N N N N N 136.374 150.008 78.170 -6.983 0.865  -2.357 N04 A1IY0 24 
A1IY0 N05 N5  N 0 1 Y N N N N N 134.625 153.025 77.545 -7.614 2.947  0.346  N05 A1IY0 25 
A1IY0 N06 N6  N 0 1 Y N N N N N 135.102 152.135 75.398 -8.928 3.813  -1.347 N06 A1IY0 26 
A1IY0 N07 N7  N 0 1 N N N N N N 136.300 150.050 75.080 -9.005 2.875  -3.509 N07 A1IY0 27 
A1IY0 O01 O1  O 0 1 N N N N N N 145.076 158.332 86.619 6.683  -0.981 -2.615 O01 A1IY0 28 
A1IY0 O02 O2  O 0 1 N N N N N N 147.468 157.896 86.132 7.102  0.947  -0.827 O02 A1IY0 29 
A1IY0 O03 O3  O 0 1 N N N N N N 145.006 155.136 86.125 4.878  -0.508 0.406  O03 A1IY0 30 
A1IY0 O04 O4  O 0 1 N N N N N N 142.191 156.373 84.402 2.751  -2.102 -0.754 O04 A1IY0 31 
A1IY0 O05 O5  O 0 1 N N N N N N 140.668 154.470 83.180 0.202  -2.609 -0.356 O05 A1IY0 32 
A1IY0 O06 O6  O 0 1 N N N N N N 138.148 153.399 83.046 -2.104 -2.003 0.753  O06 A1IY0 33 
A1IY0 O07 O7  O 0 1 N N N N N N 134.731 152.884 83.588 -5.123 -0.489 3.909  O07 A1IY0 34 
A1IY0 O08 O8  O 0 1 N N N N N N 134.200 150.952 82.177 -7.253 0.327  2.656  O08 A1IY0 35 
A1IY0 O09 O9  O 0 1 N N N N N N 135.773 153.662 80.485 -4.339 -0.150 0.606  O09 A1IY0 36 
A1IY0 O10 O10 O 0 1 N N N N N N 139.629 153.083 85.116 -1.952 -3.990 -0.963 O10 A1IY0 37 
A1IY0 O11 O11 O 0 1 N N N N N N 138.782 155.142 84.818 -0.893 -4.143 1.323  O11 A1IY0 38 
A1IY0 O12 O12 O 0 1 N N N N N N 140.149 156.988 82.996 1.535  -3.936 -2.193 O12 A1IY0 39 
A1IY0 O13 O13 O 0 1 N N N N N N 141.934 156.285 81.843 1.988  -4.281 0.266  O13 A1IY0 40 
A1IY0 P01 P1  P 0 1 N N N N N N 141.240 156.040 83.107 1.627  -3.255 -0.738 P01 A1IY0 41 
A1IY0 P02 P2  P 0 1 N N N N N N 139.295 154.025 84.041 -1.180 -3.207 0.214  P02 A1IY0 42 
A1IY0 S01 S1  S 0 1 N N N N N N 147.364 155.522 87.165 6.463  1.238  1.674  S01 A1IY0 43 
A1IY0 H1  H1  H 0 1 N N N N N N 143.546 154.837 84.255 4.279  -2.848 -1.928 H1  A1IY0 44 
A1IY0 H2  H2  H 0 1 N N N N N N 144.062 156.410 83.557 4.499  -3.037 -0.171 H2  A1IY0 45 
A1IY0 H3  H3  H 0 1 N N N N N N 136.701 152.277 83.193 -5.464 -2.152 2.711  H3  A1IY0 46 
A1IY0 H4  H4  H 0 1 N N N N N N 133.968 152.553 80.386 -5.286 1.499  1.490  H4  A1IY0 47 
A1IY0 H5  H5  H 0 1 N N N N N N 144.814 158.012 84.542 6.668  -2.366 -1.062 H5  A1IY0 48 
A1IY0 H6  H6  H 0 1 N N N N N N 146.738 156.977 84.235 8.165  -0.708 -0.053 H6  A1IY0 49 
A1IY0 H7  H7  H 0 1 N N N N N N 149.806 158.942 88.120 7.466  4.501  0.983  H7  A1IY0 50 
A1IY0 H8  H8  H 0 1 N N N N N N 148.180 159.425 87.528 6.001  3.796  1.707  H8  A1IY0 51 
A1IY0 H9  H9  H 0 1 N N N N N N 147.455 159.412 90.055 6.061  5.802  -0.593 H9  A1IY0 52 
A1IY0 H10 H10 H 0 1 N N N N N N 149.212 159.368 90.430 4.596  5.097  0.132  H10 A1IY0 53 
A1IY0 H11 H11 H 0 1 N N N N N N 148.356 161.719 90.409 5.063  7.343  1.074  H11 A1IY0 54 
A1IY0 H12 H12 H 0 1 N N N N N N 149.549 161.455 89.092 5.205  6.083  2.324  H12 A1IY0 55 
A1IY0 H13 H13 H 0 1 N N N N N N 147.792 161.498 88.717 6.670  6.788  1.599  H13 A1IY0 56 
A1IY0 H14 H14 H 0 1 N N N N N N 151.234 155.519 87.077 10.286 3.016  -0.652 H14 A1IY0 57 
A1IY0 H15 H15 H 0 1 N N N N N N 150.268 156.069 88.487 9.101  2.112  -1.624 H15 A1IY0 58 
A1IY0 H16 H16 H 0 1 N N N N N N 149.650 154.752 87.433 8.751  3.784  -1.123 H16 A1IY0 59 
A1IY0 H17 H17 H 0 1 N N N N N N 146.889 154.885 85.065 6.423  -1.245 1.642  H17 A1IY0 60 
A1IY0 H18 H18 H 0 1 N N N N N N 143.446 156.538 86.413 4.503  -0.353 -1.627 H18 A1IY0 61 
A1IY0 H19 H19 H 0 1 N N N N N N 138.082 154.026 81.096 -3.189 -2.807 2.317  H19 A1IY0 62 
A1IY0 H20 H20 H 0 1 N N N N N N 137.679 155.263 82.334 -4.030 -2.750 0.749  H20 A1IY0 63 
A1IY0 H21 H21 H 0 1 N N N N N N 135.526 154.706 82.313 -3.249 -0.284 2.372  H21 A1IY0 64 
A1IY0 H22 H22 H 0 1 N N N N N N 136.187 150.916 81.494 -6.896 -1.096 1.178  H22 A1IY0 65 
A1IY0 H23 H23 H 0 1 N N N N N N 136.408 150.007 80.329 -5.587 -0.575 -1.687 H23 A1IY0 66 
A1IY0 H24 H24 H 0 1 N N N N N N 134.061 153.951 75.727 -8.838 4.595  0.567  H24 A1IY0 67 
A1IY0 H25 H25 H 0 1 N N N N N N 147.373 157.522 88.881 6.760  3.524  -1.128 H25 A1IY0 68 
A1IY0 H27 H27 H 0 1 N N N N N N 149.498 156.349 85.667 8.673  3.023  1.147  H27 A1IY0 69 
A1IY0 H29 H29 H 0 1 N N N N N N 136.150 150.283 74.119 -8.704 2.194  -4.131 H29 A1IY0 70 
A1IY0 H30 H30 H 0 1 N N N N N N 137.282 149.987 75.258 -9.642 3.547  -3.797 H30 A1IY0 71 
A1IY0 H31 H31 H 0 1 N N N N N N 144.193 158.668 86.723 6.177  -1.491 -3.262 H31 A1IY0 72 
A1IY0 H32 H32 H 0 1 N N N N N N 135.009 153.532 84.225 -5.913 -0.574 4.461  H32 A1IY0 73 
A1IY0 H33 H33 H 0 1 N N N N N N 134.415 150.487 82.977 -7.789 -0.245 3.223  H33 A1IY0 74 
A1IY0 H34 H34 H 0 1 N N N N N N 139.418 153.473 85.956 -2.173 -3.436 -1.724 H34 A1IY0 75 
A1IY0 H35 H35 H 0 1 N N N N N N 140.218 157.456 82.172 1.301  -3.320 -2.902 H35 A1IY0 76 
# 
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 
A1IY0 N07 C20 SING N N 1  
A1IY0 N06 C20 DOUB Y N 2  
A1IY0 N06 C19 SING Y N 3  
A1IY0 C20 C17 SING Y N 4  
A1IY0 C19 N05 DOUB Y N 5  
A1IY0 C17 C18 DOUB Y N 6  
A1IY0 C17 N04 SING Y N 7  
A1IY0 N05 C18 SING Y N 8  
A1IY0 C18 N03 SING Y N 9  
A1IY0 N04 C16 DOUB Y N 10 
A1IY0 N03 C16 SING Y N 11 
A1IY0 N03 C15 SING N N 12 
A1IY0 C15 O09 SING N N 13 
A1IY0 C15 C14 SING N N 14 
A1IY0 O09 C12 SING N N 15 
A1IY0 C14 O08 SING N N 16 
A1IY0 C14 C13 SING N N 17 
A1IY0 O13 P01 DOUB N N 18 
A1IY0 C12 C11 SING N N 19 
A1IY0 C12 C13 SING N N 20 
A1IY0 C11 O06 SING N N 21 
A1IY0 C13 O07 SING N N 22 
A1IY0 O12 P01 SING N N 23 
A1IY0 O06 P02 SING N N 24 
A1IY0 P01 O05 SING N N 25 
A1IY0 P01 O04 SING N N 26 
A1IY0 O05 P02 SING N N 27 
A1IY0 P02 O11 DOUB N N 28 
A1IY0 P02 O10 SING N N 29 
A1IY0 C10 O04 SING N N 30 
A1IY0 C10 C09 SING N N 31 
A1IY0 C02 C01 SING N N 32 
A1IY0 C02 C08 SING N N 33 
A1IY0 C02 O02 SING N N 34 
A1IY0 C01 C09 SING N N 35 
A1IY0 C01 O01 SING N N 36 
A1IY0 C09 O03 SING N N 37 
A1IY0 C08 O03 SING N N 38 
A1IY0 C08 S01 SING N N 39 
A1IY0 O02 C03 SING N N 40 
A1IY0 N02 C03 SING N N 41 
A1IY0 N02 C07 SING N N 42 
A1IY0 C03 S01 SING N N 43 
A1IY0 C03 N01 SING N N 44 
A1IY0 C04 N01 SING N N 45 
A1IY0 C04 C05 SING N N 46 
A1IY0 C06 C05 SING N N 47 
A1IY0 C10 H1  SING N N 48 
A1IY0 C10 H2  SING N N 49 
A1IY0 C13 H3  SING N N 50 
A1IY0 C15 H4  SING N N 51 
A1IY0 C01 H5  SING N N 52 
A1IY0 C02 H6  SING N N 53 
A1IY0 C04 H7  SING N N 54 
A1IY0 C04 H8  SING N N 55 
A1IY0 C05 H9  SING N N 56 
A1IY0 C05 H10 SING N N 57 
A1IY0 C06 H11 SING N N 58 
A1IY0 C06 H12 SING N N 59 
A1IY0 C06 H13 SING N N 60 
A1IY0 C07 H14 SING N N 61 
A1IY0 C07 H15 SING N N 62 
A1IY0 C07 H16 SING N N 63 
A1IY0 C08 H17 SING N N 64 
A1IY0 C09 H18 SING N N 65 
A1IY0 C11 H19 SING N N 66 
A1IY0 C11 H20 SING N N 67 
A1IY0 C12 H21 SING N N 68 
A1IY0 C14 H22 SING N N 69 
A1IY0 C16 H23 SING N N 70 
A1IY0 C19 H24 SING N N 71 
A1IY0 N01 H25 SING N N 72 
A1IY0 N02 H27 SING N N 73 
A1IY0 N07 H29 SING N N 74 
A1IY0 N07 H30 SING N N 75 
A1IY0 O01 H31 SING N N 76 
A1IY0 O07 H32 SING N N 77 
A1IY0 O08 H33 SING N N 78 
A1IY0 O10 H34 SING N N 79 
A1IY0 O12 H35 SING N N 80 
# 
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 
A1IY0 InChI            InChI                1.06  "InChI=1S/C20H33N7O13P2S/c1-3-4-26-20(22-2)39-15-13(29)10(38-19(15)43-20)6-36-42(33,34)40-41(31,32)35-5-9-12(28)14(30)18(37-9)27-8-25-11-16(21)23-7-24-17(11)27/h7-10,12-15,18-19,22,26,28-30H,3-6H2,1-2H3,(H,31,32)(H,33,34)(H2,21,23,24)/t9-,10-,12-,13-,14-,15-,18-,19-,20-/m1/s1" 
A1IY0 InChIKey         InChI                1.06  RTLOVKKJOOOFSD-SUAKPWHCSA-N                                                                                                                                                                                                                                                           
A1IY0 SMILES_CANONICAL CACTVS               3.385 "CCCN[C@]1(NC)O[C@@H]2[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)O[C@@H]2S1"                                                                                                                                                              
A1IY0 SMILES           CACTVS               3.385 "CCCN[C]1(NC)O[CH]2[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)O[CH]2S1"                                                                                                                                                                           
A1IY0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCN[C@@]1(O[C@@H]2[C@@H]([C@H](O[C@@H]2S1)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)NC"                                                                                                                                                                
A1IY0 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCNC1(OC2C(C(OC2S1)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)NC"                                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IY0 
_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~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-2-(methylamino)-6-oxidanyl-2-(propylamino)-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IY0 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C06 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   CB 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IY0 "Create component" 2025-01-17 PDBE 
A1IY0 "Modify PCM"       2025-01-21 PDBE 
A1IY0 "Initial release"  2025-01-29 RCSB 
# 
