data_A1I08
# 
_chem_comp.id                                    A1I08 
_chem_comp.name                                  "[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (3~{S})-3-(propanoylamino)piperidine-1-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H29 N7 O13 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-05 
_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                        625.420 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I08 
_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        9I7Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1I08 C10  C1  C 0 1 N N S N N N -13.675 -44.652 26.515 0.393  0.166  -0.375 C10  A1I08 1  
A1I08 C15  C2  C 0 1 N N N N N N -15.676 -50.375 24.751 3.944  2.548  2.828  C15  A1I08 2  
A1I08 C17  C3  C 0 1 N N S N N N -13.830 -49.125 24.022 5.369  2.962  0.816  C17  A1I08 3  
A1I08 C20  C4  C 0 1 N N N N N N -10.830 -47.657 21.783 8.392  4.043  -1.270 C20  A1I08 4  
A1I08 C21  C5  C 0 1 N N N N N N -10.826 -46.166 21.283 9.064  3.260  -2.400 C21  A1I08 5  
A1I08 C26  C6  C 0 1 N N N N N N -12.265 -43.064 25.068 -1.986 0.967  -0.649 C26  A1I08 6  
A1I08 C02  C7  C 0 1 N N N N N N -9.523  -42.786 31.946 0.586  -6.850 -0.521 C02  A1I08 7  
A1I08 C03  C8  C 0 1 Y N N N N N -10.335 -42.710 30.685 0.040  -5.564 -0.739 C03  A1I08 8  
A1I08 C05  C9  C 0 1 Y N N N N N -11.396 -42.195 28.847 -0.988 -3.778 -1.411 C05  A1I08 9  
A1I08 C07  C10 C 0 1 N N R N N N -12.001 -44.437 28.079 -0.236 -2.086 0.306  C07  A1I08 10 
A1I08 C08  C11 C 0 1 N N R N N N -13.582 -44.195 27.685 0.944  -1.273 -0.271 C08  A1I08 11 
A1I08 C12  C12 C 0 1 N N N N N N -14.810 -46.896 26.265 2.214  1.689  -0.127 C12  A1I08 12 
A1I08 C14  C13 C 0 1 N N N N N N -15.935 -48.996 25.433 2.679  2.804  2.002  C14  A1I08 13 
A1I08 C16  C14 C 0 1 N N N N N N -14.381 -50.486 24.056 5.095  3.382  2.261  C16  A1I08 14 
A1I08 C19  C15 C 0 1 N N N N N N -11.698 -47.894 23.005 7.236  3.244  -0.724 C19  A1I08 15 
A1I08 C23  C16 C 0 1 N N N N N N -13.451 -48.742 25.458 4.120  3.222  -0.033 C23  A1I08 16 
A1I08 C25  C17 C 0 1 N N R N N N -12.302 -44.272 25.789 -1.055 0.053  0.151  C25  A1I08 17 
A1I08 C37  C18 C 0 1 Y N N N N N -10.787 -43.854 30.096 0.379  -4.533 0.145  C37  A1I08 18 
A1I08 C39  C19 C 0 1 N N N N N N -9.792  -45.250 31.897 1.707  -5.981 1.359  C39  A1I08 19 
A1I08 N04  N1  N 0 1 Y N N N N N -10.730 -41.684 29.875 -0.798 -5.039 -1.666 N04  A1I08 20 
A1I08 N06  N2  N 0 1 Y N N N N N -11.459 -43.515 28.992 -0.281 -3.420 -0.300 N06  A1I08 21 
A1I08 N13  N3  N 0 1 N N N N N N -14.732 -48.377 26.135 2.976  2.540  0.588  N13  A1I08 22 
A1I08 N18  N4  N 0 1 N N N N N N -12.843 -48.799 22.908 6.492  3.738  0.285  N18  A1I08 23 
A1I08 N38  N5  N 0 1 N N N N N N -10.531 -45.179 30.688 1.205  -4.782 1.167  N38  A1I08 24 
A1I08 N40  N6  N 0 1 N N N N N N -9.534  -46.500 32.526 2.549  -6.189 2.422  N40  A1I08 25 
A1I08 N41  N7  N 0 1 N N N N N N -9.289  -44.065 32.529 1.408  -7.027 0.537  N41  A1I08 26 
A1I08 O01  O1  O 0 1 N N N N N N -9.074  -41.813 32.492 0.317  -7.778 -1.265 O01  A1I08 27 
A1I08 O09  O2  O 0 1 N N N N N N -14.291 -44.954 28.710 2.064  -1.318 0.616  O09  A1I08 28 
A1I08 O11  O3  O 0 1 N N N N N N -13.603 -46.176 26.560 1.169  1.070  0.455  O11  A1I08 29 
A1I08 O22  O4  O 0 1 N N N N N N -11.414 -47.410 24.022 6.976  2.156  -1.192 O22  A1I08 30 
A1I08 O24  O5  O 0 1 N N N N N N -15.844 -46.338 26.089 2.470  1.479  -1.296 O24  A1I08 31 
A1I08 O27  O6  O 0 1 N N N N N N -12.768 -41.996 25.833 -3.293 0.936  -0.074 O27  A1I08 32 
A1I08 O29  O7  O 0 1 N N N N N N -11.870 -40.278 24.128 -5.806 1.611  0.305  O29  A1I08 33 
A1I08 O31  O8  O 0 1 N N N N N N -12.853 -38.189 23.239 -7.826 2.093  1.917  O31  A1I08 34 
A1I08 O32  O9  O 0 1 N N N N N N -10.358 -38.616 23.160 -6.969 3.851  0.321  O32  A1I08 35 
A1I08 O33  O10 O 0 1 N N N N N N -11.900 -39.905 21.630 -8.229 1.903  -0.674 O33  A1I08 36 
A1I08 O34  O11 O 0 1 N N N N N N -13.356 -39.563 26.076 -4.896 1.246  -2.135 O34  A1I08 37 
A1I08 O35  O12 O 0 1 N N N N N N -14.350 -40.771 24.038 -4.157 3.213  -0.737 O35  A1I08 38 
A1I08 O36  O13 O 0 1 N N N N N N -11.327 -44.314 26.958 -1.414 -1.331 -0.052 O36  A1I08 39 
A1I08 P28  P1  P 0 1 N N N N N N -13.201 -40.666 25.022 -4.530 1.783  -0.662 P28  A1I08 40 
A1I08 P30  P2  P 0 1 N N N N N N -11.739 -39.183 22.986 -7.202 2.396  0.464  P30  A1I08 41 
A1I08 H101 H1  H 0 0 N N N N N N -14.534 -44.306 25.921 0.397  0.503  -1.412 H101 A1I08 42 
A1I08 H151 H2  H 0 0 N N N N N N -15.716 -51.154 25.527 3.765  2.832  3.865  H151 A1I08 43 
A1I08 H152 H3  H 0 0 N N N N N N -16.475 -50.549 24.016 4.202  1.490  2.779  H152 A1I08 44 
A1I08 H171 H4  H 0 0 N N N N N N -14.697 -48.485 23.801 5.614  1.900  0.786  H171 A1I08 45 
A1I08 H201 H5  H 0 0 N N N N N N -11.200 -48.295 20.967 9.114  4.226  -0.475 H201 A1I08 46 
A1I08 H202 H6  H 0 0 N N N N N N -9.797  -47.942 22.032 8.026  4.994  -1.655 H202 A1I08 47 
A1I08 H212 H7  H 0 0 N N N N N N -10.177 -46.077 20.399 9.900  3.838  -2.795 H212 A1I08 48 
A1I08 H213 H8  H 0 0 N Y N N N N -11.850 -45.866 21.018 9.430  2.308  -2.015 H213 A1I08 49 
A1I08 H211 H9  H 0 0 N N N N N N -10.448 -45.512 22.083 8.341  3.076  -3.195 H211 A1I08 50 
A1I08 H261 H10 H 0 0 N N N N N N -12.874 -43.171 24.158 -1.602 1.987  -0.624 H261 A1I08 51 
A1I08 H262 H11 H 0 0 N N N N N N -11.224 -42.845 24.789 -2.034 0.622  -1.682 H262 A1I08 52 
A1I08 H051 H12 H 0 0 N N N N N N -11.817 -41.631 28.028 -1.613 -3.114 -1.990 H051 A1I08 53 
A1I08 H071 H13 H 0 0 N N N N N N -11.924 -45.457 28.485 -0.151 -2.165 1.390  H071 A1I08 54 
A1I08 H081 H14 H 0 0 N N N N N N -13.801 -43.120 27.771 1.221  -1.648 -1.256 H081 A1I08 55 
A1I08 H141 H15 H 0 0 N N N N N N -16.731 -49.131 26.180 1.883  2.139  2.338  H141 A1I08 56 
A1I08 H142 H16 H 0 0 N N N N N N -16.275 -48.293 24.658 2.367  3.841  2.123  H142 A1I08 57 
A1I08 H161 H17 H 0 0 N N N N N N -13.707 -51.159 24.606 4.826  4.438  2.288  H161 A1I08 58 
A1I08 H162 H18 H 0 0 N N N N N N -14.526 -50.867 23.034 5.990  3.221  2.862  H162 A1I08 59 
A1I08 H231 H19 H 0 0 N N N N N N -12.977 -49.593 25.969 3.926  4.294  -0.078 H231 A1I08 60 
A1I08 H232 H20 H 0 0 N N N N N N -12.761 -47.885 25.456 4.276  2.836  -1.040 H232 A1I08 61 
A1I08 H251 H21 H 0 0 N N N N N N -12.055 -45.106 25.115 -1.095 0.305  1.210  H251 A1I08 62 
A1I08 H181 H22 H 0 0 N N N N N N -12.992 -49.247 22.026 6.700  4.609  0.659  H181 A1I08 63 
A1I08 H402 H23 H 0 0 N N N N N N -9.875  -47.346 32.116 2.767  -5.456 3.019  H402 A1I08 64 
A1I08 H401 H24 H 0 0 N N N N N N -9.011  -46.533 33.378 2.927  -7.069 2.577  H401 A1I08 65 
A1I08 H411 H25 H 0 0 N N N N N N -8.772  -44.137 33.382 1.792  -7.901 0.709  H411 A1I08 66 
A1I08 H091 H26 H 0 0 N N N N N N -15.228 -44.878 28.570 2.450  -2.198 0.719  H091 A1I08 67 
A1I08 H1   H27 H 0 1 N N N N N N -12.480 -37.347 23.473 -8.670 2.535  2.083  H1   A1I08 68 
A1I08 H2   H28 H 0 1 N N N N N N -11.084 -39.858 21.147 -8.428 0.957  -0.641 H2   A1I08 69 
A1I08 H3   H29 H 0 1 N N N N N N -14.177 -39.106 25.938 -5.151 0.313  -2.162 H3   A1I08 70 
# 
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 
A1I08 C02 O01  DOUB N N 1  
A1I08 C03 C02  SING N N 2  
A1I08 C05 N04  DOUB Y N 3  
A1I08 N06 C05  SING Y N 4  
A1I08 C07 N06  SING N N 5  
A1I08 C08 C07  SING N N 6  
A1I08 O09 C08  SING N N 7  
A1I08 C10 C08  SING N N 8  
A1I08 C12 O11  SING N N 9  
A1I08 C14 N13  SING N N 10 
A1I08 C15 C14  SING N N 11 
A1I08 C16 C15  SING N N 12 
A1I08 C17 C16  SING N N 13 
A1I08 C19 N18  SING N N 14 
A1I08 C21 C20  SING N N 15 
A1I08 C20 C19  SING N N 16 
A1I08 O22 C19  DOUB N N 17 
A1I08 N18 C17  SING N N 18 
A1I08 C23 C17  SING N N 19 
A1I08 N13 C12  SING N N 20 
A1I08 O24 C12  DOUB N N 21 
A1I08 O11 C10  SING N N 22 
A1I08 C25 C10  SING N N 23 
A1I08 O27 C26  SING N N 24 
A1I08 P28 O27  SING N N 25 
A1I08 P30 O29  SING N N 26 
A1I08 O31 P30  SING N N 27 
A1I08 O32 P30  DOUB N N 28 
A1I08 O33 P30  SING N N 29 
A1I08 O29 P28  SING N N 30 
A1I08 O34 P28  SING N N 31 
A1I08 O35 P28  DOUB N N 32 
A1I08 C26 C25  SING N N 33 
A1I08 O36 C25  SING N N 34 
A1I08 N04 C03  SING Y N 35 
A1I08 C37 C03  DOUB Y N 36 
A1I08 N38 C37  SING N N 37 
A1I08 C39 N38  DOUB N N 38 
A1I08 N40 C39  SING N N 39 
A1I08 N41 C39  SING N N 40 
A1I08 C02 N41  SING N N 41 
A1I08 N06 C37  SING Y N 42 
A1I08 C07 O36  SING N N 43 
A1I08 N13 C23  SING N N 44 
A1I08 C10 H101 SING N N 45 
A1I08 C15 H151 SING N N 46 
A1I08 C15 H152 SING N N 47 
A1I08 C17 H171 SING N N 48 
A1I08 C20 H201 SING N N 49 
A1I08 C20 H202 SING N N 50 
A1I08 C21 H212 SING N N 51 
A1I08 C21 H213 SING N N 52 
A1I08 C21 H211 SING N N 53 
A1I08 C26 H261 SING N N 54 
A1I08 C26 H262 SING N N 55 
A1I08 C05 H051 SING N N 56 
A1I08 C07 H071 SING N N 57 
A1I08 C08 H081 SING N N 58 
A1I08 C14 H141 SING N N 59 
A1I08 C14 H142 SING N N 60 
A1I08 C16 H161 SING N N 61 
A1I08 C16 H162 SING N N 62 
A1I08 C23 H231 SING N N 63 
A1I08 C23 H232 SING N N 64 
A1I08 C25 H251 SING N N 65 
A1I08 N18 H181 SING N N 66 
A1I08 N40 H402 SING N N 67 
A1I08 N40 H401 SING N N 68 
A1I08 N41 H411 SING N N 69 
A1I08 O09 H091 SING N N 70 
A1I08 O31 H1   SING N N 71 
A1I08 O33 H2   SING N N 72 
A1I08 O34 H3   SING N N 73 
# 
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 
A1I08 InChI            InChI                1.06  "InChI=1S/C19H29N7O13P2/c1-2-11(27)22-9-4-3-5-25(6-9)19(30)38-14-10(7-36-41(34,35)39-40(31,32)33)37-17(13(14)28)26-8-21-12-15(26)23-18(20)24-16(12)29/h8-10,13-14,17,28H,2-7H2,1H3,(H,22,27)(H,34,35)(H2,31,32,33)(H3,20,23,24,29)" 
A1I08 InChIKey         InChI                1.06  MYQTYSMRPVTNKK-UHFFFAOYSA-N                                                                                                                                                                                                         
A1I08 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N[C@H]1CCCN(C1)C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N"                                                                                                                          
A1I08 SMILES           CACTVS               3.385 "CCC(=O)N[CH]1CCCN(C1)C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N"                                                                                                                                  
A1I08 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N[C@H]1CCCN(C1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)O"                                                                                                                                 
A1I08 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)NC1CCCN(C1)C(=O)OC2C(OC(C2O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)O"                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1I08 
_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-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (3~{S})-3-(propanoylamino)piperidine-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I08 "Create component" 2025-02-05 PDBE 
A1I08 "Modify PCM"       2025-02-05 PDBE 
A1I08 "Initial release"  2025-11-12 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I08 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C21 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
