data_A1IF9
# 
_chem_comp.id                                    A1IF9 
_chem_comp.name                                  "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-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" 
_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                     2024-06-27 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                     A1IF9 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IF9 N3  N1  N 0 1 N N N N N N ? ? ? -9.982  3.880  -2.814 N3  A1IF9 1  
A1IF9 C4  C1  C 0 1 N N N N N N ? ? ? -9.553  4.336  -1.603 C4  A1IF9 2  
A1IF9 C7  C2  C 0 1 Y N N N N N ? ? ? -8.396  2.383  -1.178 C7  A1IF9 3  
A1IF9 C8  C3  C 0 1 Y N N N N N ? ? ? -8.808  1.855  -2.407 C8  A1IF9 4  
A1IF9 C2  C4  C 0 1 N N N N N N ? ? ? -9.631  2.647  -3.242 C2  A1IF9 5  
A1IF9 C10 C5  C 0 1 Y N N N N N ? ? ? -7.574  0.355  -1.446 C10 A1IF9 6  
A1IF9 C12 C6  C 0 1 N N R N N N ? ? ? -6.968  1.509  0.716  C12 A1IF9 7  
A1IF9 O1  O1  O 0 1 N N N N N N ? ? ? -10.014 2.227  -4.320 O1  A1IF9 8  
A1IF9 C14 C7  C 0 1 N N R N N N ? ? ? -5.666  0.328  2.224  C14 A1IF9 9  
A1IF9 C15 C8  C 0 1 N N N N N N ? ? ? -5.268  -1.128 2.473  C15 A1IF9 10 
A1IF9 C29 C9  C 0 1 N N N N N N ? ? ? 6.018   -0.984 -2.481 C29 A1IF9 11 
A1IF9 C30 C10 C 0 1 N N R N N N ? ? ? 6.231   0.530  -2.413 C30 A1IF9 12 
A1IF9 C31 C11 C 0 1 N N S N N N ? ? ? 7.626   0.887  -2.960 C31 A1IF9 13 
A1IF9 C32 C12 C 0 1 N N R N N N ? ? ? 8.322   1.612  -1.782 C32 A1IF9 14 
A1IF9 C33 C13 C 0 1 N N R N N N ? ? ? 7.114   2.065  -0.922 C33 A1IF9 15 
A1IF9 C36 C14 C 0 1 Y N N N N N ? ? ? 8.081   3.372  1.019  C36 A1IF9 16 
A1IF9 C37 C15 C 0 1 Y N N N N N ? ? ? 8.290   3.083  2.378  C37 A1IF9 17 
A1IF9 C39 C16 C 0 1 Y N N N N N ? ? ? 7.400   1.324  1.474  C39 A1IF9 18 
A1IF9 C40 C17 C 0 1 Y N N N N N ? ? ? 8.863   4.079  3.187  C40 A1IF9 19 
A1IF9 C42 C18 C 0 1 Y N N N N N ? ? ? 8.964   5.468  1.347  C42 A1IF9 20 
A1IF9 C51 C19 C 0 1 N N S N N N ? ? ? -6.978  0.647  2.966  C51 A1IF9 21 
A1IF9 C53 C20 C 0 1 N N R N N N ? ? ? -7.946  1.100  1.847  C53 A1IF9 22 
A1IF9 N11 N2  N 0 1 Y N N N N N ? ? ? -7.623  1.418  -0.591 N11 A1IF9 23 
A1IF9 N35 N3  N 0 1 Y N N N N N ? ? ? 7.515   2.246  0.476  N35 A1IF9 24 
A1IF9 N38 N4  N 0 1 Y N N N N N ? ? ? 7.854   1.818  2.589  N38 A1IF9 25 
A1IF9 N41 N5  N 0 1 Y N N N N N ? ? ? 9.179   5.243  2.630  N41 A1IF9 26 
A1IF9 N43 N6  N 0 1 Y N N N N N ? ? ? 8.430   4.566  0.551  N43 A1IF9 27 
A1IF9 N44 N7  N 0 1 N N N N N N ? ? ? 9.092   3.852  4.533  N44 A1IF9 28 
A1IF9 N5  N8  N 0 1 N N N N N N ? ? ? -9.930  5.590  -1.192 N5  A1IF9 29 
A1IF9 N6  N9  N 0 1 N N N N N N ? ? ? -8.788  3.610  -0.819 N6  A1IF9 30 
A1IF9 N9  N10 N 0 1 Y N N N N N ? ? ? -8.272  0.615  -2.512 N9  A1IF9 31 
A1IF9 O13 O2  O 0 1 N N N N N N ? ? ? -5.906  0.536  0.822  O13 A1IF9 32 
A1IF9 O16 O3  O 0 1 N N N N N N ? ? ? -4.001  -1.387 1.864  O16 A1IF9 33 
A1IF9 O18 O4  O 0 1 N N N N N N ? ? ? -3.136  -3.243 3.339  O18 A1IF9 34 
A1IF9 O19 O5  O 0 1 N N N N N N ? ? ? -1.816  -2.715 1.254  O19 A1IF9 35 
A1IF9 O21 O6  O 0 1 N N N N N N ? ? ? -0.910  -5.062 1.049  O21 A1IF9 36 
A1IF9 O22 O7  O 0 1 N N N N N N ? ? ? 0.491   -3.195 0.087  O22 A1IF9 37 
A1IF9 O24 O8  O 0 1 N N N N N N ? ? ? 2.511   -4.698 0.270  O24 A1IF9 38 
A1IF9 O25 O9  O 0 1 N N N N N N ? ? ? 2.635   -2.790 -1.379 O25 A1IF9 39 
A1IF9 O27 O10 O 0 1 N N N N N N ? ? ? 5.004   -3.637 -1.177 O27 A1IF9 40 
A1IF9 O28 O11 O 0 1 N N N N N N ? ? ? 4.687   -1.297 -2.066 O28 A1IF9 41 
A1IF9 O34 O12 O 0 1 N N N N N N ? ? ? 6.182   0.970  -1.046 O34 A1IF9 42 
A1IF9 O45 O13 O 0 1 N N N N N N ? ? ? 9.069   2.738  -2.245 O45 A1IF9 43 
A1IF9 O46 O14 O 0 1 N N N N N N ? ? ? 7.514   1.759  -4.087 O46 A1IF9 44 
A1IF9 O47 O15 O 0 1 N N N N N N ? ? ? 4.056   -3.405 -3.504 O47 A1IF9 45 
A1IF9 O48 O16 O 0 1 N N N N N N ? ? ? 1.115   -4.889 -1.824 O48 A1IF9 46 
A1IF9 O49 O17 O 0 1 N N N N N N ? ? ? 0.238   -3.520 2.684  O49 A1IF9 47 
A1IF9 O50 O18 O 0 1 N N N N N N ? ? ? -4.157  -3.906 1.128  O50 A1IF9 48 
A1IF9 O52 O19 O 0 1 N N N N N N ? ? ? -6.775  1.701  3.909  O52 A1IF9 49 
A1IF9 O54 O20 O 0 1 N N N N N N ? ? ? -8.730  2.218  2.272  O54 A1IF9 50 
A1IF9 P17 P1  P 0 1 N N N N N N ? ? ? -3.275  -2.822 1.927  P17 A1IF9 51 
A1IF9 P20 P2  P 0 1 N N N N N N ? ? ? -0.508  -3.654 1.264  P20 A1IF9 52 
A1IF9 P23 P3  P 0 1 N N N N N N ? ? ? 1.706   -3.910 -0.690 P23 A1IF9 53 
A1IF9 P26 P4  P 0 1 N N N N N N ? ? ? 4.115   -2.801 -2.013 P26 A1IF9 54 
A1IF9 H1  H1  H 0 1 N N N N N N ? ? ? -10.546 4.441  -3.369 H1  A1IF9 55 
A1IF9 H2  H2  H 0 1 N N N N N N ? ? ? -7.037  -0.564 -1.264 H2  A1IF9 56 
A1IF9 H3  H3  H 0 1 N N N N N N ? ? ? -6.587  2.516  0.884  H3  A1IF9 57 
A1IF9 H4  H4  H 0 1 N N N N N N ? ? ? -4.874  0.995  2.567  H4  A1IF9 58 
A1IF9 H5  H5  H 0 1 N N N N N N ? ? ? -5.199  -1.307 3.546  H5  A1IF9 59 
A1IF9 H6  H6  H 0 1 N N N N N N ? ? ? -6.020  -1.789 2.042  H6  A1IF9 60 
A1IF9 H7  H7  H 0 1 N N N N N N ? ? ? 6.169   -1.327 -3.504 H7  A1IF9 61 
A1IF9 H8  H8  H 0 1 N N N N N N ? ? ? 6.730   -1.481 -1.822 H8  A1IF9 62 
A1IF9 H9  H9  H 0 1 N N N N N N ? ? ? 5.461   1.038  -2.994 H9  A1IF9 63 
A1IF9 H10 H10 H 0 1 N N N N N N ? ? ? 8.174   -0.016 -3.229 H10 A1IF9 64 
A1IF9 H11 H11 H 0 1 N N N N N N ? ? ? 8.960   0.925  -1.226 H11 A1IF9 65 
A1IF9 H12 H12 H 0 1 N N N N N N ? ? ? 6.683   2.983  -1.320 H12 A1IF9 66 
A1IF9 H13 H13 H 0 1 N N N N N N ? ? ? 6.989   0.333  1.357  H13 A1IF9 67 
A1IF9 H14 H14 H 0 1 N N N N N N ? ? ? 9.236   6.429  0.935  H14 A1IF9 68 
A1IF9 H15 H15 H 0 1 N N N N N N ? ? ? -7.359  -0.243 3.466  H15 A1IF9 69 
A1IF9 H16 H16 H 0 1 N N N N N N ? ? ? -8.586  0.277  1.529  H16 A1IF9 70 
A1IF9 H17 H17 H 0 1 N N N N N N ? ? ? 8.856   2.998  4.928  H17 A1IF9 71 
A1IF9 H18 H18 H 0 1 N N N N N N ? ? ? 9.488   4.548  5.081  H18 A1IF9 72 
A1IF9 H19 H19 H 0 1 N N N N N N ? ? ? -10.494 6.137  -1.760 H19 A1IF9 73 
A1IF9 H20 H20 H 0 1 N N N N N N ? ? ? -9.632  5.929  -0.333 H20 A1IF9 74 
A1IF9 H21 H21 H 0 1 N N N N N N ? ? ? 9.781   2.512  -2.860 H21 A1IF9 75 
A1IF9 H22 H22 H 0 1 N N N N N N ? ? ? 8.363   2.062  -4.436 H22 A1IF9 76 
A1IF9 H23 H23 H 0 1 N N N N N N ? ? ? 3.490   -2.906 -4.109 H23 A1IF9 77 
A1IF9 H24 H24 H 0 1 N N N N N N ? ? ? 0.575   -4.439 -2.489 H24 A1IF9 78 
A1IF9 H25 H25 H 0 1 N N N N N N ? ? ? 0.530   -2.621 2.892  H25 A1IF9 79 
A1IF9 H26 H26 H 0 1 N N N N N N ? ? ? -4.289  -3.694 0.194  H26 A1IF9 80 
A1IF9 H27 H27 H 0 1 N N N N N N ? ? ? -7.569  1.943  4.405  H27 A1IF9 81 
A1IF9 H28 H28 H 0 1 N N N N N N ? ? ? -9.357  2.012  2.978  H28 A1IF9 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 
A1IF9 O24 P23 DOUB N N 1  
A1IF9 O48 P23 SING N N 2  
A1IF9 P23 O22 SING N N 3  
A1IF9 P23 O25 SING N N 4  
A1IF9 O22 P20 SING N N 5  
A1IF9 O21 P20 DOUB N N 6  
A1IF9 P20 O19 SING N N 7  
A1IF9 P20 O49 SING N N 8  
A1IF9 O19 P17 SING N N 9  
A1IF9 O25 P26 SING N N 10 
A1IF9 O18 P17 DOUB N N 11 
A1IF9 O27 P26 DOUB N N 12 
A1IF9 N38 C39 DOUB Y N 13 
A1IF9 N38 C37 SING Y N 14 
A1IF9 N44 C40 SING N N 15 
A1IF9 C15 C14 SING N N 16 
A1IF9 C15 O16 SING N N 17 
A1IF9 C39 N35 SING Y N 18 
A1IF9 P17 O16 SING N N 19 
A1IF9 P17 O50 SING N N 20 
A1IF9 O46 C31 SING N N 21 
A1IF9 P26 O47 SING N N 22 
A1IF9 P26 O28 SING N N 23 
A1IF9 C37 C40 DOUB Y N 24 
A1IF9 C37 C36 SING Y N 25 
A1IF9 C31 C32 SING N N 26 
A1IF9 C31 C30 SING N N 27 
A1IF9 C32 O45 SING N N 28 
A1IF9 C32 C33 SING N N 29 
A1IF9 C14 O13 SING N N 30 
A1IF9 C14 C51 SING N N 31 
A1IF9 O13 C12 SING N N 32 
A1IF9 C40 N41 SING Y N 33 
A1IF9 N35 C36 SING Y N 34 
A1IF9 N35 C33 SING N N 35 
A1IF9 C36 N43 DOUB Y N 36 
A1IF9 O28 C29 SING N N 37 
A1IF9 C33 O34 SING N N 38 
A1IF9 N41 C42 DOUB Y N 39 
A1IF9 C12 N11 SING N N 40 
A1IF9 C12 C53 SING N N 41 
A1IF9 C30 C29 SING N N 42 
A1IF9 C30 O34 SING N N 43 
A1IF9 C51 O52 SING N N 44 
A1IF9 C51 C53 SING N N 45 
A1IF9 O54 C53 SING N N 46 
A1IF9 N43 C42 SING Y N 47 
A1IF9 N11 C10 SING Y N 48 
A1IF9 N11 C7  SING Y N 49 
A1IF9 C10 N9  DOUB Y N 50 
A1IF9 C7  N6  SING N N 51 
A1IF9 C7  C8  DOUB Y N 52 
A1IF9 N6  C4  DOUB N N 53 
A1IF9 N9  C8  SING Y N 54 
A1IF9 C8  C2  SING N N 55 
A1IF9 C4  N5  SING N N 56 
A1IF9 C4  N3  SING N N 57 
A1IF9 C2  N3  SING N N 58 
A1IF9 C2  O1  DOUB N N 59 
A1IF9 N3  H1  SING N N 60 
A1IF9 C10 H2  SING N N 61 
A1IF9 C12 H3  SING N N 62 
A1IF9 C14 H4  SING N N 63 
A1IF9 C15 H5  SING N N 64 
A1IF9 C15 H6  SING N N 65 
A1IF9 C29 H7  SING N N 66 
A1IF9 C29 H8  SING N N 67 
A1IF9 C30 H9  SING N N 68 
A1IF9 C31 H10 SING N N 69 
A1IF9 C32 H11 SING N N 70 
A1IF9 C33 H12 SING N N 71 
A1IF9 C39 H13 SING N N 72 
A1IF9 C42 H14 SING N N 73 
A1IF9 C51 H15 SING N N 74 
A1IF9 C53 H16 SING N N 75 
A1IF9 N44 H17 SING N N 76 
A1IF9 N44 H18 SING N N 77 
A1IF9 N5  H19 SING N N 78 
A1IF9 N5  H20 SING N N 79 
A1IF9 O45 H21 SING N N 80 
A1IF9 O46 H22 SING N N 81 
A1IF9 O47 H23 SING N N 82 
A1IF9 O48 H24 SING N N 83 
A1IF9 O49 H25 SING N N 84 
A1IF9 O50 H26 SING N N 85 
A1IF9 O52 H27 SING N N 86 
A1IF9 O54 H28 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 
A1IF9 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" 
A1IF9 InChIKey         InChI                1.06  SJXJAXXRDJWRCR-INFSMZHSSA-N                                                                                                                                                                                                                                                                                                             
A1IF9 SMILES_CANONICAL CACTVS               3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](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@@H](O)[C@H]3O"                                                                                                                                                                                     
A1IF9 SMILES           CACTVS               3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](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)[CH](O)[CH]3O"                                                                                                                                                                                                
A1IF9 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)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N"                                                                                                                                                                                      
A1IF9 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           A1IF9 
_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] [[[(2~{R},3~{S},4~{R},5~{R})-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 
A1IF9 "Create component"   2024-06-27 PDBE 
A1IF9 "Modify coordinates" 2025-08-29 RCSB 
A1IF9 "Initial release"    2025-09-03 RCSB 
# 
