data_A1EJJ
# 
_chem_comp.id                                    A1EJJ 
_chem_comp.name                                  "[[(2~{R},3~{S},4~{R},5~{S})-5-(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H24 N4 O14 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        558.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJJ 
_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        9LDA 
_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 
A1EJJ N1  N1  N 0 1 N N N N N N -3.137 -28.707 -8.417  -8.643 -3.303 1.618  N1  A1EJJ 1  
A1EJJ N3  N2  N 0 1 Y N N N N N -2.976 -27.302 -10.243 -8.594 -2.910 -0.708 N3  A1EJJ 2  
A1EJJ C4  C1  C 0 1 Y N N N N N -2.663 -26.103 -10.736 -8.070 -2.347 -1.782 C4  A1EJJ 3  
A1EJJ C6  C2  C 0 1 Y N N N N N -2.037 -25.202 -8.762  -6.439 -1.294 -0.547 C6  A1EJJ 4  
A1EJJ C7  C3  C 0 1 Y N N N N N -1.578 -24.312 -7.760  -5.298 -0.492 -0.120 C7  A1EJJ 5  
A1EJJ C8  C4  C 0 1 N N S N N N -1.160 -22.890 -7.979  -4.397 0.329  -1.008 C8  A1EJJ 6  
A1EJJ C10 C5  C 0 1 N N R N N N 0.762  -21.560 -8.041  -2.664 1.842  -0.749 C10 A1EJJ 7  
A1EJJ C21 C6  C 0 1 N N N N N N 4.030  -18.935 -2.418  5.610  -0.913 0.795  C21 A1EJJ 8  
A1EJJ C22 C7  C 0 1 N N R N N N 4.526  -18.019 -1.324  6.291  -1.527 -0.430 C22 A1EJJ 9  
A1EJJ C24 C8  C 0 1 N N S N N N 5.131  -15.759 -1.652  7.927  -0.048 -1.135 C24 A1EJJ 10 
A1EJJ C26 C9  C 0 1 N N R N N N 3.628  -15.814 -1.411  8.692  -1.356 -0.808 C26 A1EJJ 11 
A1EJJ C28 C10 C 0 1 N N S N N N 3.466  -17.140 -0.667  7.633  -2.164 -0.019 C28 A1EJJ 12 
A1EJJ C11 C11 C 0 1 N N N N N N 2.133  -21.738 -7.438  -1.634 2.366  0.254  C11 A1EJJ 13 
A1EJJ C2  C12 C 0 1 Y N N N N N -2.823 -27.508 -8.917  -8.082 -2.705 0.501  C2  A1EJJ 14 
A1EJJ C30 C13 C 0 1 N N S N N N -0.264 -20.874 -7.134  -3.950 2.707  -0.714 C30 A1EJJ 15 
A1EJJ C32 C14 C 0 1 N N R N N N -1.184 -22.025 -6.719  -5.019 1.719  -1.242 C32 A1EJJ 16 
A1EJJ C34 C15 C 0 1 Y N N N N N -1.611 -25.006 -6.589  -5.201 -0.623 1.216  C34 A1EJJ 17 
A1EJJ C36 C16 C 0 1 Y N N N N N -2.341 -26.437 -8.138  -6.964 -1.873 0.622  C36 A1EJJ 18 
A1EJJ N35 N3  N 0 1 Y N N N N N -2.064 -26.275 -6.801  -6.189 -1.444 1.674  N35 A1EJJ 19 
A1EJJ N5  N4  N 0 1 Y N N N N N -2.202 -25.034 -10.084 -7.020 -1.558 -1.721 N5  A1EJJ 20 
A1EJJ O12 O1  O 0 1 N N N N N N 2.702  -20.434 -7.197  -0.419 1.627  0.120  O12 A1EJJ 21 
A1EJJ O14 O2  O 0 1 N N N N N N 4.294  -18.847 -6.143  0.520  1.831  2.454  O14 A1EJJ 22 
A1EJJ O15 O3  O 0 1 N N N N N N 4.620  -21.365 -5.869  1.453  3.381  0.694  O15 A1EJJ 23 
A1EJJ O16 O4  O 0 1 N N N N N N 2.714  -20.191 -4.736  2.014  0.813  0.693  O16 A1EJJ 24 
A1EJJ O18 O5  O 0 1 N N N N N N 1.312  -18.129 -4.996  4.007  1.422  2.117  O18 A1EJJ 25 
A1EJJ O19 O6  O 0 1 N N N N N N 1.067  -19.619 -2.937  2.874  -0.781 2.599  O19 A1EJJ 26 
A1EJJ O20 O7  O 0 1 N N N N N N 3.130  -18.227 -3.298  4.317  -0.429 0.429  O20 A1EJJ 27 
A1EJJ O23 O8  O 0 1 N N N N N N 5.528  -17.118 -1.848  6.581  -0.501 -1.393 O23 A1EJJ 28 
A1EJJ O25 O9  O 0 1 N N N N N N 5.787  -15.182 -0.558  8.478  0.581  -2.293 O25 A1EJJ 29 
A1EJJ O27 O10 O 0 1 N N N N N N 3.172  -14.711 -0.635  9.067  -2.040 -2.006 O27 A1EJJ 30 
A1EJJ O29 O11 O 0 1 N N N N N N 3.704  -17.002 0.730   7.670  -3.541 -0.398 O29 A1EJJ 31 
A1EJJ O31 O12 O 0 1 N N N N N N -0.975 -19.860 -7.838  -3.828 3.837  -1.580 O31 A1EJJ 32 
A1EJJ O33 O13 O 0 1 N N N N N N -2.504 -21.576 -6.430  -5.253 1.934  -2.635 O33 A1EJJ 33 
A1EJJ O9  O14 O 0 1 N N N N N N 0.209  -22.850 -8.393  -3.128 0.531  -0.363 O9  A1EJJ 34 
A1EJJ P13 P1  P 0 1 N N N N N N 3.714  -20.198 -5.985  0.884  1.911  1.022  P13 A1EJJ 35 
A1EJJ P17 P2  P 0 1 N N N N N N 1.924  -19.018 -3.986  3.318  0.281  1.474  P17 A1EJJ 36 
A1EJJ H1  H1  H 0 1 N N N N N N -3.457 -29.302 -9.154  -9.418 -3.878 1.523  H1  A1EJJ 37 
A1EJJ H2  H2  H 0 1 N N N N N N -2.329 -29.112 -7.989  -8.258 -3.149 2.495  H2  A1EJJ 38 
A1EJJ H3  H3  H 0 1 N N N N N N -2.800 -25.982 -11.800 -8.519 -2.542 -2.744 H3  A1EJJ 39 
A1EJJ H4  H4  H 0 1 N N N N N N -1.806 -22.431 -8.742  -4.254 -0.179 -1.961 H4  A1EJJ 40 
A1EJJ H5  H5  H 0 1 N N N N N N 0.865  -20.954 -8.953  -2.242 1.822  -1.755 H5  A1EJJ 41 
A1EJJ H6  H6  H 0 1 N N N N N N 3.500  -19.786 -1.966  5.509  -1.670 1.573  H6  A1EJJ 42 
A1EJJ H7  H7  H 0 1 N N N N N N 4.888  -19.304 -2.998  6.214  -0.087 1.170  H7  A1EJJ 43 
A1EJJ H8  H8  H 0 1 N N N N N N 4.982  -18.641 -0.540  5.642  -2.283 -0.873 H8  A1EJJ 44 
A1EJJ H9  H9  H 0 1 N N N N N N 5.321  -15.176 -2.565  7.949  0.632  -0.283 H9  A1EJJ 45 
A1EJJ H10 H10 H 0 1 N N N N N N 3.100  -15.865 -2.375  9.566  -1.151 -0.190 H10 A1EJJ 46 
A1EJJ H11 H11 H 0 1 N N N N N N 2.466  -17.555 -0.862  7.794  -2.057 1.053  H11 A1EJJ 47 
A1EJJ H12 H12 H 0 1 N N N N N N 2.052  -22.288 -6.489  -1.441 3.421  0.059  H12 A1EJJ 48 
A1EJJ H13 H13 H 0 1 N N N N N N 2.774  -22.299 -8.134  -2.021 2.249  1.266  H13 A1EJJ 49 
A1EJJ H14 H14 H 0 1 N N N N N N 0.241  -20.464 -6.247  -4.179 3.021  0.304  H14 A1EJJ 50 
A1EJJ H15 H15 H 0 1 N N N N N N -0.746 -22.574 -5.873  -5.946 1.823  -0.678 H15 A1EJJ 51 
A1EJJ H16 H16 H 0 1 N N N N N N -1.320 -24.608 -5.628  -4.452 -0.148 1.833  H16 A1EJJ 52 
A1EJJ H17 H17 H 0 1 N N N N N N -2.177 -26.976 -6.096  -6.324 -1.690 2.603  H17 A1EJJ 53 
A1EJJ H18 H18 H 0 1 N N N N N N 5.522  -21.072 -5.915  1.712  3.506  -0.229 H18 A1EJJ 54 
A1EJJ H19 H19 H 0 1 N N N N N N 0.169  -19.334 -3.059  2.415  -1.557 2.248  H19 A1EJJ 55 
A1EJJ H20 H20 H 0 1 N N N N N N 5.501  -14.282 -0.456  8.035  1.405  -2.541 H20 A1EJJ 56 
A1EJJ H21 H21 H 0 1 N N N N N N 2.233  -14.780 -0.506  9.660  -1.534 -2.578 H21 A1EJJ 57 
A1EJJ H22 H22 H 0 1 N N N N N N 3.594  -17.844 1.155   8.493  -3.991 -0.164 H22 A1EJJ 58 
A1EJJ H23 H23 H 0 1 N N N N N N -1.604 -19.451 -7.255  -4.608 4.409  -1.592 H23 A1EJJ 59 
A1EJJ H24 H24 H 0 1 N N N N N N -2.492 -21.042 -5.645  -5.644 2.794  -2.841 H24 A1EJJ 60 
# 
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 
A1EJJ C4  N3  DOUB Y N 1  
A1EJJ C4  N5  SING Y N 2  
A1EJJ N3  C2  SING Y N 3  
A1EJJ N5  C6  DOUB Y N 4  
A1EJJ C2  N1  SING N N 5  
A1EJJ C2  C36 DOUB Y N 6  
A1EJJ C6  C36 SING Y N 7  
A1EJJ C6  C7  SING Y N 8  
A1EJJ O9  C10 SING N N 9  
A1EJJ O9  C8  SING N N 10 
A1EJJ C36 N35 SING Y N 11 
A1EJJ C10 C11 SING N N 12 
A1EJJ C10 C30 SING N N 13 
A1EJJ C8  C7  SING N N 14 
A1EJJ C8  C32 SING N N 15 
A1EJJ O31 C30 SING N N 16 
A1EJJ C7  C34 DOUB Y N 17 
A1EJJ C11 O12 SING N N 18 
A1EJJ O12 P13 SING N N 19 
A1EJJ C30 C32 SING N N 20 
A1EJJ N35 C34 SING Y N 21 
A1EJJ C32 O33 SING N N 22 
A1EJJ O14 P13 DOUB N N 23 
A1EJJ P13 O15 SING N N 24 
A1EJJ P13 O16 SING N N 25 
A1EJJ O18 P17 DOUB N N 26 
A1EJJ O16 P17 SING N N 27 
A1EJJ P17 O20 SING N N 28 
A1EJJ P17 O19 SING N N 29 
A1EJJ O20 C21 SING N N 30 
A1EJJ C21 C22 SING N N 31 
A1EJJ O23 C24 SING N N 32 
A1EJJ O23 C22 SING N N 33 
A1EJJ C24 C26 SING N N 34 
A1EJJ C24 O25 SING N N 35 
A1EJJ C26 C28 SING N N 36 
A1EJJ C26 O27 SING N N 37 
A1EJJ C22 C28 SING N N 38 
A1EJJ C28 O29 SING N N 39 
A1EJJ N1  H1  SING N N 40 
A1EJJ N1  H2  SING N N 41 
A1EJJ C4  H3  SING N N 42 
A1EJJ C8  H4  SING N N 43 
A1EJJ C10 H5  SING N N 44 
A1EJJ C21 H6  SING N N 45 
A1EJJ C21 H7  SING N N 46 
A1EJJ C22 H8  SING N N 47 
A1EJJ C24 H9  SING N N 48 
A1EJJ C26 H10 SING N N 49 
A1EJJ C28 H11 SING N N 50 
A1EJJ C11 H12 SING N N 51 
A1EJJ C11 H13 SING N N 52 
A1EJJ C30 H14 SING N N 53 
A1EJJ C32 H15 SING N N 54 
A1EJJ C34 H16 SING N N 55 
A1EJJ N35 H17 SING N N 56 
A1EJJ O15 H18 SING N N 57 
A1EJJ O19 H19 SING N N 58 
A1EJJ O25 H20 SING N N 59 
A1EJJ O27 H21 SING N N 60 
A1EJJ O29 H22 SING N N 61 
A1EJJ O31 H23 SING N N 62 
A1EJJ O33 H24 SING N N 63 
# 
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 
A1EJJ InChI            InChI                1.06  "InChI=1S/C16H24N4O14P2/c17-15-9-8(19-4-20-15)5(1-18-9)14-12(23)10(21)6(32-14)2-30-35(26,27)34-36(28,29)31-3-7-11(22)13(24)16(25)33-7/h1,4,6-7,10-14,16,18,21-25H,2-3H2,(H,26,27)(H,28,29)(H2,17,19,20)/t6-,7-,10-,11-,12-,13-,14+,16+/m1/s1" 
A1EJJ InChIKey         InChI                1.06  OTAOKDBQHDLBAB-RXFQNIHHSA-N                                                                                                                                                                                                                   
A1EJJ SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2c1[nH]cc2[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O"                                                                                                                                    
A1EJJ SMILES           CACTVS               3.385 "Nc1ncnc2c1[nH]cc2[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O"                                                                                                                                               
A1EJJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(c2c([nH]1)c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O"                                                                                                                              
A1EJJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(c2c([nH]1)c(ncn2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O"                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1EJJ 
_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~{S},4~{R},5~{S})-5-(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-3,4,5-tris(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 
A1EJJ "Create component" 2025-01-15 PDBC 
A1EJJ "Initial release"  2025-11-12 RCSB 
# 
