data_A1H20
# 
_chem_comp.id                                    A1H20 
_chem_comp.name                                  "(2~{S})-4-[[(2~{S},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]amino]-2-azanyl-4-oxidanylidene-butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H29 N7 O16 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-25 
_chem_comp.pdbx_modified_date                    2024-09-20 
_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                        673.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H20 
_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        8RSK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H20 C4     C1  C 0 1 Y N N N N N 55.584 -12.638 40.848 7.380  -1.025 -1.366 C4     A1H20 1  
A1H20 C5     C2  C 0 1 Y N N N N N 55.182 -11.286 41.174 8.256  0.004  -1.749 C5     A1H20 2  
A1H20 C6     C3  C 0 1 Y N N N N N 56.108 -10.416 41.815 9.322  -0.316 -2.606 C6     A1H20 3  
A1H20 N1     N1  N 0 1 Y N N N N N 57.362 -10.847 41.996 9.451  -1.575 -3.013 N1     A1H20 4  
A1H20 C8     C4  C 0 1 Y N N N N N 53.446 -12.405 40.244 6.763  0.879  -0.442 C8     A1H20 5  
A1H20 N3     N2  N 0 1 Y N N N N N 56.861 -13.047 41.026 7.589  -2.255 -1.824 N3     A1H20 6  
A1H20 N      N3  N 0 1 N N N N N N 45.475 -12.499 29.504 -5.508 -3.888 1.036  N      A1H20 7  
A1H20 C      C5  C 0 1 N N N N N N 44.418 -10.535 28.626 -7.385 -5.182 0.195  C      A1H20 8  
A1H20 C2     C6  C 0 1 Y N N N N N 57.651 -12.122 41.599 8.602  -2.509 -2.626 C2     A1H20 9  
A1H20 N6     N4  N 0 1 N N N N N N 55.741 -9.169  42.157 10.217 0.656  -3.018 N6     A1H20 10 
A1H20 N7     N5  N 0 1 Y N N N N N 53.865 -11.204 40.856 7.823  1.140  -1.151 N7     A1H20 11 
A1H20 CA     C7  C 0 1 N N R N N N 45.526 -11.029 29.623 -6.873 -3.798 0.501  CA     A1H20 12 
A1H20 CB     C8  C 0 1 N N N N N N 46.957 -10.328 29.653 -6.864 -2.962 -0.780 CB     A1H20 13 
A1H20 CG     C9  C 0 1 N N N N N N 48.026 -10.722 30.709 -6.469 -1.545 -0.453 CG     A1H20 14 
A1H20 OD1    O1  O 0 1 N N N N N N 47.952 -10.711 31.934 -6.220 -1.234 0.692  OD1    A1H20 15 
A1H20 ND2    N6  N 0 1 N N N N N N 49.176 -11.178 30.134 -6.394 -0.623 -1.433 ND2    A1H20 16 
A1H20 O      O2  O 0 1 N N N N N N 43.418 -11.243 28.315 -6.608 -6.095 0.050  O      A1H20 17 
A1H20 OXT    O3  O 0 1 N N N N N N 44.526 -9.306  28.316 -8.705 -5.400 0.084  OXT    A1H20 18 
A1H20 O2B    O4  O 0 1 N N N N N N 54.316 -16.436 31.931 -2.484 2.697  2.333  O2B    A1H20 19 
A1H20 PB     P1  P 0 1 N N N N N N 52.936 -16.295 32.678 -1.762 3.046  1.089  PB     A1H20 20 
A1H20 O1B    O5  O 0 1 N N N N N N 52.534 -17.728 33.143 -1.505 4.634  1.044  O1B    A1H20 21 
A1H20 O5D    O6  O 0 1 N N N N N N 52.100 -15.507 31.566 -2.646 2.609  -0.184 O5D    A1H20 22 
A1H20 C5D    C10 C 0 1 N N N N N N 52.599 -14.356 30.889 -3.993 3.042  -0.382 C5D    A1H20 23 
A1H20 C4D    C11 C 0 1 N N R N N N 51.399 -13.745 30.134 -4.535 2.446  -1.683 C4D    A1H20 24 
A1H20 C3D    C12 C 0 1 N N R N N N 51.839 -12.647 29.191 -5.941 3.006  -1.970 C3D    A1H20 25 
A1H20 O3D    O7  O 0 1 N N N N N N 50.905 -12.405 28.055 -5.982 3.619  -3.260 O3D    A1H20 26 
A1H20 C2D    C13 C 0 1 N N S N N N 51.613 -11.479 30.003 -6.860 1.760  -1.933 C2D    A1H20 27 
A1H20 O2D    O8  O 0 1 N N N N N N 51.655 -10.463 29.017 -7.104 1.267  -3.252 O2D    A1H20 28 
A1H20 O4D    O9  O 0 1 N N N N N N 50.331 -13.098 30.798 -4.660 1.020  -1.553 O4D    A1H20 29 
A1H20 C1D    C14 C 0 1 N N R N N N 50.367 -11.685 30.787 -6.010 0.754  -1.115 C1D    A1H20 30 
A1H20 O3A    O10 O 0 1 N N N N N N 53.191 -15.101 33.702 -0.350 2.273  1.053  O3A    A1H20 31 
A1H20 PA     P2  P 0 1 N N N N N N 52.550 -14.749 35.039 0.770  1.937  2.160  PA     A1H20 32 
A1H20 O1A    O11 O 0 1 N N N N N N 51.051 -14.961 34.775 0.113  1.446  3.392  O1A    A1H20 33 
A1H20 O2A    O12 O 0 1 N N N N N N 52.893 -13.291 35.175 1.610  3.269  2.494  O2A    A1H20 34 
A1H20 "O5'"  O13 O 0 1 N N N N N N 53.144 -15.554 36.260 1.763  0.804  1.592  "O5'"  A1H20 35 
A1H20 "C5'"  C15 C 0 1 N N N N N N 54.614 -15.540 36.470 2.801  0.215  2.377  "C5'"  A1H20 36 
A1H20 "C4'"  C16 C 0 1 N N S N N N 54.948 -15.836 37.886 3.552  -0.819 1.536  "C4'"  A1H20 37 
A1H20 "C3'"  C17 C 0 1 N N S N N N 53.861 -16.486 38.811 4.598  -1.558 2.400  "C3'"  A1H20 38 
A1H20 "O3'"  O14 O 0 1 N N N N N N 54.409 -17.595 39.453 4.086  -2.818 2.838  "O3'"  A1H20 39 
A1H20 "C2'"  C18 C 0 1 N N R N N N 53.443 -15.503 39.886 5.797  -1.762 1.447  "C2'"  A1H20 40 
A1H20 "O2'"  O15 O 0 1 N N N N N N 53.223 -16.128 41.146 6.061  -3.155 1.266  "O2'"  A1H20 41 
A1H20 "O4'"  O16 O 0 1 N N N N N N 55.207 -14.575 38.439 4.322  -0.165 0.504  "O4'"  A1H20 42 
A1H20 "C1'"  C19 C 0 1 N N S N N N 54.632 -14.649 39.790 5.333  -1.122 0.119  "C1'"  A1H20 43 
A1H20 N9     N7  N 0 1 Y N N N N N 54.470 -13.252 40.254 6.453  -0.444 -0.539 N9     A1H20 44 
A1H20 H8     H1  H 0 1 N N N N N N 52.464 -12.601 39.838 6.213  1.604  0.139  H8     A1H20 45 
A1H20 H3     H2  H 0 1 N N N N N N 44.522 -12.800 29.498 -4.886 -4.323 0.371  H3     A1H20 46 
A1H20 H2     H3  H 0 1 N N N N N N 45.919 -12.780 28.653 -5.165 -2.979 1.310  H2     A1H20 47 
A1H20 H21    H5  H 0 1 N N N N N N 58.670 -12.435 41.772 8.744  -3.520 -2.980 H21    A1H20 48 
A1H20 HN6A   H6  H 0 0 N N N N N N 56.527 -8.682  42.537 10.112 1.571  -2.715 HN6A   A1H20 49 
A1H20 HN6    H7  H 0 1 N N N N N N 55.409 -8.685  41.347 10.949 0.422  -3.610 HN6    A1H20 50 
A1H20 HA     H8  H 0 1 N N N N N N 45.106 -10.811 30.616 -7.521 -3.325 1.239  HA     A1H20 51 
A1H20 HB3    H9  H 0 1 N N N N N N 47.412 -10.507 28.668 -6.148 -3.385 -1.485 HB3    A1H20 52 
A1H20 HB2    H10 H 0 1 N N N N N N 46.774 -9.251  29.782 -7.859 -2.969 -1.225 HB2    A1H20 53 
A1H20 HD22   H11 H 0 0 N N N N N N 49.201 -11.160 29.134 -6.594 -0.872 -2.349 HD22   A1H20 54 
A1H20 H1     H12 H 0 1 N N N N N N 43.756 -9.032  27.832 -8.985 -6.304 -0.113 H1     A1H20 55 
A1H20 H4     H13 H 0 1 N N N N N N 53.202 -18.348 32.874 -1.036 4.935  0.254  H4     A1H20 56 
A1H20 H5D    H14 H 0 1 N N N N N N 53.002 -13.633 31.613 -4.608 2.709  0.454  H5D    A1H20 57 
A1H20 H5DA   H15 H 0 0 N N N N N N 53.389 -14.644 30.180 -4.020 4.130  -0.442 H5DA   A1H20 58 
A1H20 H4D    H16 H 0 1 N N N N N N 50.978 -14.549 29.513 -3.864 2.687  -2.508 H4D    A1H20 59 
A1H20 H3D    H17 H 0 1 N N N N N N 52.884 -12.764 28.867 -6.232 3.720  -1.200 H3D    A1H20 60 
A1H20 HO3D   H18 H 0 0 N N N N N N 51.245 -11.706 27.509 -6.845 3.989  -3.493 HO3D   A1H20 61 
A1H20 H2D    H19 H 0 1 N N N N N N 52.453 -11.353 30.702 -7.797 1.984  -1.423 H2D    A1H20 62 
A1H20 HO2D   H20 H 0 0 N N N N N N 51.516 -9.617  29.427 -7.675 0.487  -3.280 HO2D   A1H20 63 
A1H20 H1D    H21 H 0 1 N N N N N N 50.473 -11.271 31.801 -6.115 0.944  -0.047 H1D    A1H20 64 
A1H20 H5     H22 H 0 1 N N N N N N 52.106 -12.769 35.070 2.068  3.647  1.730  H5     A1H20 65 
A1H20 "H5'"  H23 H 0 1 N N N N N N 55.078 -16.300 35.824 3.495  0.991  2.703  "H5'"  A1H20 66 
A1H20 "H5'A" H24 H 0 0 N N N N N N 55.006 -14.546 36.207 2.366  -0.272 3.249  "H5'A" A1H20 67 
A1H20 "H4'"  H25 H 0 1 N N N N N N 55.850 -16.464 37.922 2.852  -1.530 1.097  "H4'"  A1H20 68 
A1H20 "H3'"  H26 H 0 1 N N N N N N 52.989 -16.762 38.201 4.887  -0.947 3.256  "H3'"  A1H20 69 
A1H20 "HO3'" H27 H 0 0 N N N N N N 53.754 -17.992 40.015 4.702  -3.325 3.385  "HO3'" A1H20 70 
A1H20 "H2'"  H28 H 0 1 N N N N N N 52.549 -14.953 39.557 6.681  -1.253 1.830  "H2'"  A1H20 71 
A1H20 "HO2'" H29 H 0 0 N N N N N N 52.964 -15.473 41.784 6.298  -3.619 2.080  "HO2'" A1H20 72 
A1H20 "H1'"  H30 H 0 1 N N N N N N 55.399 -15.104 40.433 4.907  -1.880 -0.539 "H1'"  A1H20 73 
# 
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 
A1H20 N     CA     SING N N 1  
A1H20 CA    CB     SING N N 2  
A1H20 CA    C      SING N N 3  
A1H20 CB    CG     SING N N 4  
A1H20 CG    OD1    DOUB N N 5  
A1H20 CG    ND2    SING N N 6  
A1H20 ND2   C1D    SING N N 7  
A1H20 C     O      DOUB N N 8  
A1H20 C     OXT    SING N N 9  
A1H20 O2B   PB     DOUB N N 10 
A1H20 PB    O1B    SING N N 11 
A1H20 PB    O5D    SING N N 12 
A1H20 PB    O3A    SING N N 13 
A1H20 O5D   C5D    SING N N 14 
A1H20 C5D   C4D    SING N N 15 
A1H20 C4D   C3D    SING N N 16 
A1H20 C4D   O4D    SING N N 17 
A1H20 C3D   O3D    SING N N 18 
A1H20 C3D   C2D    SING N N 19 
A1H20 C2D   O2D    SING N N 20 
A1H20 C2D   C1D    SING N N 21 
A1H20 O4D   C1D    SING N N 22 
A1H20 O3A   PA     SING N N 23 
A1H20 PA    O1A    DOUB N N 24 
A1H20 PA    O2A    SING N N 25 
A1H20 PA    "O5'"  SING N N 26 
A1H20 "O5'" "C5'"  SING N N 27 
A1H20 "C5'" "C4'"  SING N N 28 
A1H20 "C4'" "C3'"  SING N N 29 
A1H20 "C4'" "O4'"  SING N N 30 
A1H20 "C3'" "O3'"  SING N N 31 
A1H20 "C3'" "C2'"  SING N N 32 
A1H20 "C2'" "O2'"  SING N N 33 
A1H20 "C2'" "C1'"  SING N N 34 
A1H20 "O4'" "C1'"  SING N N 35 
A1H20 "C1'" N9     SING N N 36 
A1H20 N9    C4     SING Y N 37 
A1H20 N9    C8     SING Y N 38 
A1H20 C4    N3     DOUB Y N 39 
A1H20 C4    C5     SING Y N 40 
A1H20 N3    C2     SING Y N 41 
A1H20 C2    N1     DOUB Y N 42 
A1H20 C8    N7     DOUB Y N 43 
A1H20 N7    C5     SING Y N 44 
A1H20 C5    C6     DOUB Y N 45 
A1H20 C6    N1     SING Y N 46 
A1H20 C6    N6     SING N N 47 
A1H20 C8    H8     SING N N 48 
A1H20 N     H3     SING N N 49 
A1H20 N     H2     SING N N 50 
A1H20 C2    H21    SING N N 51 
A1H20 N6    HN6A   SING N N 52 
A1H20 N6    HN6    SING N N 53 
A1H20 CA    HA     SING N N 54 
A1H20 CB    HB3    SING N N 55 
A1H20 CB    HB2    SING N N 56 
A1H20 ND2   HD22   SING N N 57 
A1H20 OXT   H1     SING N N 58 
A1H20 O1B   H4     SING N N 59 
A1H20 C5D   H5D    SING N N 60 
A1H20 C5D   H5DA   SING N N 61 
A1H20 C4D   H4D    SING N N 62 
A1H20 C3D   H3D    SING N N 63 
A1H20 O3D   HO3D   SING N N 64 
A1H20 C2D   H2D    SING N N 65 
A1H20 O2D   HO2D   SING N N 66 
A1H20 C1D   H1D    SING N N 67 
A1H20 O2A   H5     SING N N 68 
A1H20 "C5'" "H5'"  SING N N 69 
A1H20 "C5'" "H5'A" SING N N 70 
A1H20 "C4'" "H4'"  SING N N 71 
A1H20 "C3'" "H3'"  SING N N 72 
A1H20 "O3'" "HO3'" SING N N 73 
A1H20 "C2'" "H2'"  SING N N 74 
A1H20 "O2'" "HO2'" SING N N 75 
A1H20 "C1'" "H1'"  SING N N 76 
# 
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 
A1H20 InChI            InChI                1.06  "InChI=1S/C19H29N7O16P2/c20-6(19(32)33)1-9(27)25-17-13(30)11(28)7(40-17)2-38-43(34,35)42-44(36,37)39-3-8-12(29)14(31)18(41-8)26-5-24-10-15(21)22-4-23-16(10)26/h4-8,11-14,17-18,28-31H,1-3,20H2,(H,25,27)(H,32,33)(H,34,35)(H,36,37)(H2,21,22,23)" 
A1H20 InChIKey         InChI                1.06  IIHQVAIQZCEYCA-UHFFFAOYSA-N                                                                                                                                                                                                                        
A1H20 SMILES_CANONICAL CACTVS               3.385 "N[C@H](CC(=O)N[C@@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]2O[C@@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H](O)[C@@H]1O)C(O)=O"                                                                                                                    
A1H20 SMILES           CACTVS               3.385 "N[CH](CC(=O)N[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH](O)[CH]1O)C(O)=O"                                                                                                                                  
A1H20 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]([C@H](O4)NC(=O)C[C@@H](C(=O)O)N)O)O)O)O)N"                                                                                                                 
A1H20 SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)NC(=O)CC(C(=O)O)N)O)O)O)O)N"                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1H20 
_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~{S})-4-[[(2~{S},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]amino]-2-azanyl-4-oxidanylidene-butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H20 "Create component" 2024-01-25 PDBE 
A1H20 "Initial release"  2024-09-25 RCSB 
# 
