data_A1EJE
# 
_chem_comp.id                                    A1EJE 
_chem_comp.name                                  "[[(3~{a}~{R},5~{R},6~{R},6~{a}~{R})-2,6-bis(oxidanyl)-2-oxidanylidene-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-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                               "C15 H22 N5 O16 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        621.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJE 
_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        9LDF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EJE N1  N1  N 0 1 N N N N N N -3.228 -28.593 -8.416  -8.859 -3.329 2.652  N1  A1EJE 1  
A1EJE N3  N2  N 0 1 Y N N N N N -3.038 -27.176 -10.235 -8.822 -3.611 0.311  N3  A1EJE 2  
A1EJE C4  C1  C 0 1 Y N N N N N -2.732 -25.965 -10.760 -8.357 -3.306 -0.887 C4  A1EJE 3  
A1EJE C6  C2  C 0 1 Y N N N N N -2.124 -25.195 -8.768  -6.911 -1.732 -0.042 C6  A1EJE 4  
A1EJE C7  C3  C 0 1 Y N N N N N -2.391 -26.378 -8.110  -7.372 -2.021 1.254  C7  A1EJE 5  
A1EJE C13 C4  C 0 1 N N R N N N 0.608  -21.605 -8.039  -3.593 1.457  -1.435 C13 A1EJE 6  
A1EJE C24 C5  C 0 1 N N N N N N 3.627  -18.612 -2.176  4.664  0.586  1.645  C24 A1EJE 7  
A1EJE C11 C6  C 0 1 N N R N N N -1.307 -22.915 -8.016  -5.192 -0.125 -0.973 C11 A1EJE 8  
A1EJE C14 C7  C 0 1 N N N N N N 1.944  -21.816 -7.377  -2.673 2.506  -0.808 C14 A1EJE 9  
A1EJE C2  C8  C 0 1 Y N N N N N -2.903 -27.475 -8.899  -8.366 -3.003 1.401  C2  A1EJE 10 
A1EJE C25 C9  C 0 1 N N R N N N 4.279  -17.438 -1.490  5.467  -0.512 0.945  C25 A1EJE 11 
A1EJE C27 C10 C 0 1 N N R N N N 4.610  -15.175 -2.114  7.188  -0.043 -0.584 C27 A1EJE 12 
A1EJE C33 C11 C 0 1 N N R N N N 3.834  -15.160 -0.788  7.801  -0.957 0.511  C33 A1EJE 13 
A1EJE C34 C12 C 0 1 N N R N N N 3.361  -16.602 -0.600  6.805  -0.732 1.681  C34 A1EJE 14 
A1EJE C36 C13 C 0 1 N N S N N N -0.450 -20.899 -7.182  -4.914 2.110  -1.901 C36 A1EJE 15 
A1EJE C38 C14 C 0 1 N N R N N N -1.363 -22.054 -6.759  -5.989 1.045  -1.590 C38 A1EJE 16 
A1EJE C9  C15 C 0 1 Y N N N N N -1.717 -25.002 -6.625  -5.863 -0.474 1.434  C9  A1EJE 17 
A1EJE N10 N3  N 0 1 Y N N N N N -1.692 -24.316 -7.805  -5.960 -0.754 0.104  N10 A1EJE 18 
A1EJE N5  N4  N 0 1 Y N N N N N -2.269 -24.939 -10.085 -7.427 -2.393 -1.073 N5  A1EJE 19 
A1EJE N8  N5  N 0 1 Y N N N N N -2.128 -26.242 -6.756  -6.691 -1.218 2.107  N8  A1EJE 20 
A1EJE O12 O1  O 0 1 N N N N N N 0.047  -22.885 -8.421  -3.993 0.483  -0.446 O12 A1EJE 21 
A1EJE O15 O2  O 0 1 N N N N N N 2.543  -20.519 -7.192  -1.415 1.907  -0.491 O15 A1EJE 22 
A1EJE O17 O3  O 0 1 N N N N N N 4.112  -18.889 -6.204  -0.670 3.359  1.435  O17 A1EJE 23 
A1EJE O18 O4  O 0 1 N N N N N N 4.432  -21.410 -5.831  0.317  3.855  -0.834 O18 A1EJE 24 
A1EJE O19 O5  O 0 1 N N N N N N 2.578  -20.213 -4.713  1.005  1.708  0.518  O19 A1EJE 25 
A1EJE O21 O6  O 0 1 N N N N N N 0.990  -18.277 -4.956  2.848  3.126  1.499  O21 A1EJE 26 
A1EJE O22 O7  O 0 1 N N N N N N 1.004  -19.764 -2.876  1.793  1.399  3.007  O22 A1EJE 27 
A1EJE O23 O8  O 0 1 N N N N N N 2.865  -18.141 -3.313  3.380  0.703  1.030  O23 A1EJE 28 
A1EJE O26 O9  O 0 1 N N N N N N 4.785  -16.528 -2.488  5.771  -0.111 -0.396 O26 A1EJE 29 
A1EJE O28 O10 O 0 1 N N N N N N 5.905  -14.524 -1.857  7.543  -0.597 -1.862 O28 A1EJE 30 
A1EJE O30 O11 O 0 1 N N N N N N 5.221  -12.406 -0.665  9.235  -2.509 -1.935 O30 A1EJE 31 
A1EJE O31 O12 O 0 1 N N N N N N 7.157  -13.782 0.230   6.804  -3.101 -2.372 O31 A1EJE 32 
A1EJE O32 O13 O 0 1 N N N N N N 4.790  -14.729 0.226   7.622  -2.314 0.039  O32 A1EJE 33 
A1EJE O35 O14 O 0 1 N N N N N N 3.459  -16.994 0.768   6.739  -1.887 2.520  O35 A1EJE 34 
A1EJE O37 O15 O 0 1 N N N N N N -1.143 -19.925 -7.972  -4.870 2.383  -3.303 O37 A1EJE 35 
A1EJE O39 O16 O 0 1 N N N N N N -2.705 -21.660 -6.460  -6.642 0.628  -2.791 O39 A1EJE 36 
A1EJE P16 P1  P 0 1 N N N N N N 3.540  -20.240 -5.990  -0.201 2.721  0.185  P16 A1EJE 37 
A1EJE P20 P2  P 0 1 N N N N N N 1.736  -19.078 -3.963  2.269  1.764  1.513  P20 A1EJE 38 
A1EJE P29 P3  P 0 1 N N N N N N 5.844  -13.732 -0.457  7.842  -2.168 -1.568 P29 A1EJE 39 
A1EJE H1  H1  H 0 1 N N N N N N -3.580 -29.182 -9.144  -9.545 -4.008 2.741  H1  A1EJE 40 
A1EJE H2  H2  H 0 1 N N N N N N -2.426 -29.022 -7.999  -8.515 -2.881 3.441  H2  A1EJE 41 
A1EJE H3  H3  H 0 1 N N N N N N -2.881 -25.833 -11.821 -8.755 -3.825 -1.746 H3  A1EJE 42 
A1EJE H4  H4  H 0 1 N N N N N N 0.766  -21.001 -8.944  -3.096 0.968  -2.273 H4  A1EJE 43 
A1EJE H5  H5  H 0 1 N N N N N N 2.956  -19.123 -1.470  4.541  0.331  2.698  H5  A1EJE 44 
A1EJE H6  H6  H 0 1 N N N N N N 4.402  -19.314 -2.519  5.195  1.534  1.561  H6  A1EJE 45 
A1EJE H7  H7  H 0 1 N N N N N N -1.950 -22.465 -8.787  -4.942 -0.859 -1.739 H7  A1EJE 46 
A1EJE H8  H8  H 0 1 N N N N N N 1.807  -22.309 -6.403  -2.518 3.322  -1.514 H8  A1EJE 47 
A1EJE H9  H9  H 0 1 N N N N N N 2.586  -22.439 -8.017  -3.130 2.894  0.101  H9  A1EJE 48 
A1EJE H10 H10 H 0 1 N N N N N N 5.113  -17.809 -0.876  4.894  -1.439 0.934  H10 A1EJE 49 
A1EJE H11 H11 H 0 1 N N N N N N 4.045  -14.619 -2.877  7.557  0.979  -0.489 H11 A1EJE 50 
A1EJE H12 H12 H 0 1 N N N N N N 2.975  -14.476 -0.852  8.832  -0.707 0.763  H12 A1EJE 51 
A1EJE H13 H13 H 0 1 N N N N N N 2.325  -16.694 -0.958  7.080  0.152  2.257  H13 A1EJE 52 
A1EJE H14 H14 H 0 1 N N N N N N 0.020  -20.444 -6.298  -5.107 3.024  -1.339 H14 A1EJE 53 
A1EJE H15 H15 H 0 1 N N N N N N -0.910 -22.596 -5.915  -6.714 1.433  -0.875 H15 A1EJE 54 
A1EJE H16 H16 H 0 1 N N N N N N -1.428 -24.568 -5.679  -5.195 0.257  1.866  H16 A1EJE 55 
A1EJE H17 H17 H 0 1 N N N N N N 5.337  -21.129 -5.890  0.640  3.508  -1.677 H17 A1EJE 56 
A1EJE H18 H18 H 0 1 N N N N N N 0.074  -19.589 -2.960  1.403  0.518  3.092  H18 A1EJE 57 
A1EJE H19 H19 H 0 1 N N N N N N 7.431  -12.901 0.454   6.836  -2.989 -3.332 H19 A1EJE 58 
A1EJE H20 H20 H 0 1 N N N N N N 2.878  -16.457 1.294   6.071  -1.828 3.217  H20 A1EJE 59 
A1EJE H21 H21 H 0 1 N N N N N N -1.797 -19.490 -7.437  -5.674 2.794  -3.649 H21 A1EJE 60 
A1EJE H22 H22 H 0 1 N N N N N N -2.711 -21.126 -5.674  -7.158 1.324  -3.220 H22 A1EJE 61 
# 
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 
A1EJE C4  N3  DOUB Y N 1  
A1EJE C4  N5  SING Y N 2  
A1EJE N3  C2  SING Y N 3  
A1EJE N5  C6  DOUB Y N 4  
A1EJE C2  N1  SING N N 5  
A1EJE C2  C7  DOUB Y N 6  
A1EJE C6  C7  SING Y N 7  
A1EJE C6  N10 SING Y N 8  
A1EJE O12 C13 SING N N 9  
A1EJE O12 C11 SING N N 10 
A1EJE C7  N8  SING Y N 11 
A1EJE C13 C14 SING N N 12 
A1EJE C13 C36 SING N N 13 
A1EJE C11 N10 SING N N 14 
A1EJE C11 C38 SING N N 15 
A1EJE O37 C36 SING N N 16 
A1EJE N10 C9  SING Y N 17 
A1EJE C14 O15 SING N N 18 
A1EJE O15 P16 SING N N 19 
A1EJE C36 C38 SING N N 20 
A1EJE C38 O39 SING N N 21 
A1EJE N8  C9  DOUB Y N 22 
A1EJE O17 P16 DOUB N N 23 
A1EJE P16 O18 SING N N 24 
A1EJE P16 O19 SING N N 25 
A1EJE O21 P20 DOUB N N 26 
A1EJE O19 P20 SING N N 27 
A1EJE P20 O23 SING N N 28 
A1EJE P20 O22 SING N N 29 
A1EJE O23 C24 SING N N 30 
A1EJE O26 C27 SING N N 31 
A1EJE O26 C25 SING N N 32 
A1EJE C24 C25 SING N N 33 
A1EJE C27 O28 SING N N 34 
A1EJE C27 C33 SING N N 35 
A1EJE O28 P29 SING N N 36 
A1EJE C25 C34 SING N N 37 
A1EJE C33 C34 SING N N 38 
A1EJE C33 O32 SING N N 39 
A1EJE O30 P29 DOUB N N 40 
A1EJE C34 O35 SING N N 41 
A1EJE P29 O32 SING N N 42 
A1EJE P29 O31 SING N N 43 
A1EJE N1  H1  SING N N 44 
A1EJE N1  H2  SING N N 45 
A1EJE C4  H3  SING N N 46 
A1EJE C13 H4  SING N N 47 
A1EJE C24 H5  SING N N 48 
A1EJE C24 H6  SING N N 49 
A1EJE C11 H7  SING N N 50 
A1EJE C14 H8  SING N N 51 
A1EJE C14 H9  SING N N 52 
A1EJE C25 H10 SING N N 53 
A1EJE C27 H11 SING N N 54 
A1EJE C33 H12 SING N N 55 
A1EJE C34 H13 SING N N 56 
A1EJE C36 H14 SING N N 57 
A1EJE C38 H15 SING N N 58 
A1EJE C9  H16 SING N N 59 
A1EJE O18 H17 SING N N 60 
A1EJE O22 H18 SING N N 61 
A1EJE O31 H19 SING N N 62 
A1EJE O35 H20 SING N N 63 
A1EJE O37 H21 SING N N 64 
A1EJE O39 H22 SING N N 65 
# 
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 
A1EJE InChI            InChI                1.06  "InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" 
A1EJE InChIKey         InChI                1.06  NPSPRYXPOGPCPM-KEOHHSTQSA-N                                                                                                                                                                                                                                 
A1EJE SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H]5O[P](O)(=O)O[C@@H]5[C@@H]4O)[C@@H](O)[C@H]3O"                                                                                                                                         
A1EJE SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]5O[P](O)(=O)O[CH]5[CH]4O)[CH](O)[CH]3O"                                                                                                                                                      
A1EJE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@@H]5[C@H](O4)OP(=O)(O5)O)O)O)O)N"                                                                                                                                      
A1EJE SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C5C(O4)OP(=O)(O5)O)O)O)O)N"                                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1EJE 
_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        "[[(3~{a}~{R},5~{R},6~{R},6~{a}~{R})-2,6-bis(oxidanyl)-2-oxidanylidene-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-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" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EJE "Create component" 2025-01-14 PDBC 
A1EJE "Initial release"  2025-11-12 RCSB 
# 
