data_A1L9G
# 
_chem_comp.id                                    A1L9G 
_chem_comp.name                                  
;P1-(5'-Adenosyl) P4-(5'-guanosyl) tetraphosphate
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 N10 O20 P4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-01 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        852.386 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L9G 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9UPW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L9G C1E C1  C 0 1 N N R N N N 162.447 155.630 175.309 6.952   2.011  -0.478 C1E A1L9G 1  
A1L9G C2A C2  C 0 1 Y N N N N N 159.710 154.858 171.944 9.102   4.912  2.189  C2A A1L9G 2  
A1L9G C2E C3  C 0 1 N N R N N N 162.152 154.598 176.417 7.648   2.228  -1.840 C2E A1L9G 3  
A1L9G C3E C4  C 0 1 N N S N N N 163.546 154.407 177.023 6.759   1.458  -2.842 C3E A1L9G 4  
A1L9G C4A C5  C 0 1 Y N N N N N 161.692 154.796 173.082 8.517   2.867  1.318  C4A A1L9G 5  
A1L9G C4E C6  C 0 1 N N R N N N 164.135 155.806 176.928 5.631   0.867  -1.967 C4E A1L9G 6  
A1L9G C5A C7  C 0 1 Y N N N N N 162.248 154.125 172.033 9.406   2.244  2.211  C5A A1L9G 7  
A1L9G C5E C8  C 0 1 N N N N N N 165.635 155.785 176.874 5.246   -0.527 -2.464 C5E A1L9G 8  
A1L9G C5F C9  C 0 1 N N N N N N 172.354 152.759 168.858 -6.119  -2.103 0.640  C5F A1L9G 9  
A1L9G C6A C10 C 0 1 Y N N N N N 161.443 153.829 170.893 10.127  3.056  3.103  C6A A1L9G 10 
A1L9G C8A C11 C 0 1 Y N N N N N 163.780 154.382 173.560 8.481   0.682  1.026  C8A A1L9G 11 
A1L9G N1A N1  N 0 1 Y N N N N N 160.158 154.210 170.876 9.946   4.372  3.050  N1A A1L9G 12 
A1L9G N3A N2  N 0 1 Y N N N N N 160.397 155.162 173.024 8.399   4.190  1.342  N3A A1L9G 13 
A1L9G N6A N3  N 0 1 N N N N N N 161.944 153.174 169.843 11.008  2.499  4.014  N6A A1L9G 14 
A1L9G N7A N4  N 0 1 Y N N N N N 163.553 153.870 172.339 9.335   0.911  1.980  N7A A1L9G 15 
A1L9G N9A N5  N 0 1 Y N N N N N 162.632 154.951 174.012 7.949   1.856  0.585  N9A A1L9G 16 
A1L9G O1A O1  O 0 1 N N N N N N 168.418 153.525 177.415 2.797   -2.478 -3.445 O1A A1L9G 17 
A1L9G O1B O2  O 0 1 N N N N N N 166.536 156.211 173.869 1.299   -4.951 -1.438 O1B A1L9G 18 
A1L9G O1D O3  O 0 1 N N N N N N 169.354 154.950 168.865 -4.400  -4.677 0.204  O1D A1L9G 19 
A1L9G O1G O4  O 0 1 N N N N N N 170.608 156.110 172.371 -1.452  -5.453 -0.169 O1G A1L9G 20 
A1L9G O2A O5  O 0 1 N N N N N N 167.238 153.001 175.243 4.485   -3.500 -1.871 O2A A1L9G 21 
A1L9G O2B O6  O 0 1 N N N N N N 168.820 157.203 174.186 2.518   -4.755 0.763  O2B A1L9G 22 
A1L9G O2D O7  O 0 1 N N N N N N 171.635 155.328 169.883 -4.339  -4.002 2.636  O2D A1L9G 23 
A1L9G O2E O8  O 0 1 N N N N N N 161.225 155.124 177.369 7.685   3.618  -2.169 O2E A1L9G 24 
A1L9G O2G O9  O 0 1 N N N N N N 170.863 153.866 173.473 -0.841  -5.142 2.261  O2G A1L9G 25 
A1L9G O3A O10 O 0 1 N N N N N N 168.035 155.353 175.704 2.307   -2.707 -0.872 O3A A1L9G 26 
A1L9G O3B O11 O 0 1 N N N N N N 168.580 154.895 173.221 0.182   -3.610 0.385  O3B A1L9G 27 
A1L9G O3E O12 O 0 1 N N N N N N 163.489 154.003 178.392 6.219   2.349  -3.820 O3E A1L9G 28 
A1L9G O3G O13 O 0 1 N N N N N N 169.884 154.032 171.160 -2.367  -3.411 1.000  O3G A1L9G 29 
A1L9G O4E O14 O 0 1 N N N N N N 163.610 156.326 175.695 6.195   0.792  -0.640 O4E A1L9G 30 
A1L9G O5E O15 O 0 1 N N N N N N 166.093 154.444 176.975 4.126   -1.007 -1.717 O5E A1L9G 31 
A1L9G O5F O16 O 0 1 N N N N N N 170.965 152.999 169.149 -4.698  -2.227 0.731  O5F A1L9G 32 
A1L9G PA  P1  P 0 1 N N N N N N 167.478 154.009 176.339 3.452   -2.446 -1.974 PA  A1L9G 33 
A1L9G PB  P2  P 0 1 N N N N N N 167.975 155.954 174.236 1.571   -4.026 -0.315 PB  A1L9G 34 
A1L9G PD  P3  P 0 1 N N N N N N 170.461 154.392 169.726 -3.961  -3.603 1.123  PD  A1L9G 35 
A1L9G PG  P4  P 0 1 N N N N N N 170.020 154.737 172.574 -1.127  -4.426 0.847  PG  A1L9G 36 
A1L9G H1  H1  H 0 1 N N N N N N 161.594 156.321 175.240 6.286   2.845  -0.256 H1  A1L9G 37 
A1L9G H2  H2  H 0 1 N N N N N N 158.675 155.167 171.925 8.981   5.985  2.183  H2  A1L9G 38 
A1L9G H3  H3  H 0 1 N N N N N N 161.795 153.657 175.974 8.655   1.811  -1.825 H3  A1L9G 39 
A1L9G H4  H4  H 0 1 N N N N N N 164.132 153.703 176.414 7.327   0.662  -3.324 H4  A1L9G 40 
A1L9G H5  H5  H 0 1 N N N N N N 163.798 156.409 177.784 4.762   1.525  -1.973 H5  A1L9G 41 
A1L9G H6  H6  H 0 1 N N N N N N 165.974 156.218 175.921 4.983   -0.476 -3.521 H6  A1L9G 42 
A1L9G H7  H7  H 0 1 N N N N N N 166.040 156.375 177.709 6.088   -1.206 -2.332 H7  A1L9G 43 
A1L9G H8  H8  H 0 1 N N N N N N 172.946 153.571 168.410 -6.496  -2.793 -0.115 H8  A1L9G 44 
A1L9G H9  H9  H 0 1 N N N N N N 172.964 152.229 169.604 -6.567  -2.341 1.605  H9  A1L9G 45 
A1L9G H11 H11 H 0 1 N N N N N N 164.718 154.347 174.093 8.230   -0.296 0.641  H11 A1L9G 46 
A1L9G H12 H12 H 0 1 N N N N N N 161.232 153.058 169.151 11.133  1.538  4.042  H12 A1L9G 47 
A1L9G H13 H13 H 0 1 N N N N N N 162.703 153.697 169.455 11.500  3.070  4.624  H13 A1L9G 48 
A1L9G H14 H14 H 0 1 N N N N N N 168.706 152.643 177.211 2.110   -1.812 -3.584 H14 A1L9G 49 
A1L9G H15 H15 H 0 1 N N N N N N 168.280 157.941 173.927 2.737   -4.206 1.529  H15 A1L9G 50 
A1L9G H16 H16 H 0 1 N N N N N N 171.469 156.129 169.399 -4.079  -3.342 3.293  H16 A1L9G 51 
A1L9G H17 H17 H 0 1 N N N N N N 161.058 154.474 178.041 8.111   3.811  -3.015 H17 A1L9G 52 
A1L9G H18 H18 H 0 1 N N N N N N 171.630 154.350 173.756 -0.621  -4.528 2.975  H18 A1L9G 53 
A1L9G H19 H19 H 0 1 N N N N N N 164.371 153.896 178.728 6.888   2.794  -4.359 H19 A1L9G 54 
A1L9G C1  C12 C 0 1 N N N N N N ?       ?       ?       -6.483  -0.670 0.249  C1  A1L9G 55 
A1L9G C2  C13 C 0 1 N N N N N N ?       ?       ?       -8.004  -0.557 0.026  C2  A1L9G 56 
A1L9G C3  C14 C 0 1 N N N N N N ?       ?       ?       -8.455  0.527  1.035  C3  A1L9G 57 
A1L9G C4  C15 C 0 1 N N N N N N ?       ?       ?       -7.130  1.280  1.316  C4  A1L9G 58 
A1L9G O1  O17 O 0 1 N N N N N N ?       ?       ?       -6.139  0.230  1.315  O1  A1L9G 59 
A1L9G O2  O18 O 0 1 N N N N N N ?       ?       ?       -8.284  -0.144 -1.312 O2  A1L9G 60 
A1L9G O3  O19 O 0 1 N N N N N N ?       ?       ?       -9.422  1.399  0.446  O3  A1L9G 61 
A1L9G N1  N6  N 0 1 Y N N N N N ?       ?       ?       -6.853  2.252  0.256  N1  A1L9G 62 
A1L9G C5  C16 C 0 1 Y N N N N N ?       ?       ?       -6.021  2.068  -0.810 C5  A1L9G 63 
A1L9G N2  N7  N 0 1 Y N N N N N ?       ?       ?       -6.013  3.137  -1.553 N2  A1L9G 64 
A1L9G C7  C17 C 0 1 Y N N N N N ?       ?       ?       -6.836  4.067  -1.010 C7  A1L9G 65 
A1L9G C8  C18 C 0 1 Y N N N N N ?       ?       ?       -7.387  3.508  0.149  C8  A1L9G 66 
A1L9G N3  N8  N 0 1 N N N N N N ?       ?       ?       -8.245  4.223  0.887  N3  A1L9G 67 
A1L9G C9  C19 C 0 1 N N N N N N ?       ?       ?       -7.211  5.382  -1.372 C9  A1L9G 68 
A1L9G N4  N9  N 0 1 N N N N N N ?       ?       ?       -8.082  6.043  -0.576 N4  A1L9G 69 
A1L9G C11 C20 C 0 1 N N N N N N ?       ?       ?       -8.582  5.445  0.542  C11 A1L9G 70 
A1L9G H10 H10 H 0 1 N N N N N N ?       ?       ?       -5.953  -0.389 -0.662 H10 A1L9G 71 
A1L9G H20 H20 H 0 1 N N N N N N ?       ?       ?       -8.492  -1.507 0.244  H20 A1L9G 72 
A1L9G H21 H21 H 0 1 N N N N N N ?       ?       ?       -8.846  0.073  1.945  H21 A1L9G 73 
A1L9G H22 H22 H 0 1 N N N N N N ?       ?       ?       -7.168  1.772  2.289  H22 A1L9G 74 
A1L9G H23 H23 H 0 1 N N N N N N ?       ?       ?       -9.227  -0.056 -1.508 H23 A1L9G 75 
A1L9G H24 H24 H 0 1 N N N N N N ?       ?       ?       -10.236 0.955  0.169  H24 A1L9G 76 
A1L9G H25 H25 H 0 1 N N N N N N ?       ?       ?       -5.454  1.171  -1.008 H25 A1L9G 77 
A1L9G O4  O20 O 0 1 N N N N N N ?       ?       ?       -6.760  5.906  -2.375 O4  A1L9G 78 
A1L9G N5  N10 N 0 1 N N N N N N ?       ?       ?       -9.466  6.140  1.329  N5  A1L9G 79 
A1L9G H29 H29 H 0 1 N N N N N N ?       ?       ?       -8.354  6.945  -0.804 H29 A1L9G 80 
A1L9G H26 H26 H 0 1 N N N N N N ?       ?       ?       -9.832  5.727  2.127  H26 A1L9G 81 
A1L9G H27 H27 H 0 1 N N N N N N ?       ?       ?       -9.724  7.043  1.088  H27 A1L9G 82 
# 
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 
A1L9G C5F O5F SING N N 1  
A1L9G O1D PD  DOUB N N 2  
A1L9G O5F PD  SING N N 3  
A1L9G PD  O2D SING N N 4  
A1L9G PD  O3G SING N N 5  
A1L9G N6A C6A SING N N 6  
A1L9G N1A C6A DOUB Y N 7  
A1L9G N1A C2A SING Y N 8  
A1L9G C6A C5A SING Y N 9  
A1L9G O3G PG  SING N N 10 
A1L9G C2A N3A DOUB Y N 11 
A1L9G C5A N7A SING Y N 12 
A1L9G C5A C4A DOUB Y N 13 
A1L9G N7A C8A DOUB Y N 14 
A1L9G O1G PG  DOUB N N 15 
A1L9G PG  O3B SING N N 16 
A1L9G PG  O2G SING N N 17 
A1L9G N3A C4A SING Y N 18 
A1L9G C4A N9A SING Y N 19 
A1L9G O3B PB  SING N N 20 
A1L9G C8A N9A SING Y N 21 
A1L9G O1B PB  DOUB N N 22 
A1L9G N9A C1E SING N N 23 
A1L9G O2B PB  SING N N 24 
A1L9G PB  O3A SING N N 25 
A1L9G O2A PA  DOUB N N 26 
A1L9G C1E O4E SING N N 27 
A1L9G C1E C2E SING N N 28 
A1L9G O4E C4E SING N N 29 
A1L9G O3A PA  SING N N 30 
A1L9G PA  O5E SING N N 31 
A1L9G PA  O1A SING N N 32 
A1L9G C2E C3E SING N N 33 
A1L9G C2E O2E SING N N 34 
A1L9G C5E C4E SING N N 35 
A1L9G C5E O5E SING N N 36 
A1L9G C4E C3E SING N N 37 
A1L9G C3E O3E SING N N 38 
A1L9G C1E H1  SING N N 39 
A1L9G C2A H2  SING N N 40 
A1L9G C2E H3  SING N N 41 
A1L9G C3E H4  SING N N 42 
A1L9G C4E H5  SING N N 43 
A1L9G C5E H6  SING N N 44 
A1L9G C5E H7  SING N N 45 
A1L9G C5F H8  SING N N 46 
A1L9G C5F H9  SING N N 47 
A1L9G C8A H11 SING N N 48 
A1L9G N6A H12 SING N N 49 
A1L9G N6A H13 SING N N 50 
A1L9G O1A H14 SING N N 51 
A1L9G O2B H15 SING N N 52 
A1L9G O2D H16 SING N N 53 
A1L9G O2E H17 SING N N 54 
A1L9G O2G H18 SING N N 55 
A1L9G O3E H19 SING N N 56 
A1L9G C5F C1  SING N N 57 
A1L9G C1  C2  SING N N 58 
A1L9G C2  C3  SING N N 59 
A1L9G C3  C4  SING N N 60 
A1L9G C4  O1  SING N N 61 
A1L9G O1  C1  SING N N 62 
A1L9G C2  O2  SING N N 63 
A1L9G C3  O3  SING N N 64 
A1L9G C4  N1  SING N N 65 
A1L9G N1  C5  SING Y N 66 
A1L9G C5  N2  DOUB Y N 67 
A1L9G N2  C7  SING Y N 68 
A1L9G C7  C8  DOUB Y N 69 
A1L9G C8  N1  SING Y N 70 
A1L9G C8  N3  SING N N 71 
A1L9G C7  C9  SING N N 72 
A1L9G C9  N4  SING N N 73 
A1L9G N3  C11 DOUB N N 74 
A1L9G N4  C11 SING N N 75 
A1L9G C1  H10 SING N N 76 
A1L9G C2  H20 SING N N 77 
A1L9G C3  H21 SING N N 78 
A1L9G C4  H22 SING N N 79 
A1L9G O2  H23 SING N N 80 
A1L9G O3  H24 SING N N 81 
A1L9G C5  H25 SING N N 82 
A1L9G C9  O4  DOUB N N 83 
A1L9G C11 N5  SING N N 84 
A1L9G N4  H29 SING N N 85 
A1L9G N5  H26 SING N N 86 
A1L9G N5  H27 SING N N 87 
# 
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 
A1L9G InChI            InChI                1.06  "InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-51(36,37)48-53(40,41)50-54(42,43)49-52(38,39)45-2-7-11(32)13(34)19(47-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H3,22,27,28,35)/t6-,7?,10-,11?,12-,13?,18-,19?/m1/s1" 
A1L9G InChIKey         InChI                1.06  SJXJAXXRDJWRCR-ZAABGZRTSA-N                                                                                                                                                                                                                                                                                                             
A1L9G SMILES_CANONICAL CACTVS               3.385 "NC1=Nc2n(cnc2C(=O)N1)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)C3O"                                                                                                                                                                                                       
A1L9G SMILES           CACTVS               3.385 "NC1=Nc2n(cnc2C(=O)N1)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(O)C3O"                                                                                                                                                                                                            
A1L9G 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)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N"                                                                                                                                                                                                        
A1L9G SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N"                                                                                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1L9G 
_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~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] 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 
A1L9G "Create component" 2025-05-01 PDBJ 
A1L9G "Initial release"  2025-10-22 RCSB 
# 
