data_A1I5K
# 
_chem_comp.id                                    A1I5K 
_chem_comp.name                                  "[5-(4-amino-1,2,3-triazatricyclo[1.1.0.02,4]butan-1-yl)-3-(2-aminopropanoylamino)-4-hydroxy-2,3-dihydrofuran-2,4-diylium-2-yl]methoxy-hydroxy-keto-phosphonium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C13 H20 N7 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ADE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-05 
_chem_comp.pdbx_modified_date                    2026-03-06 
_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                        417.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I5K 
_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        9IAM 
_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 
A1I5K C3  C1  C 0 1 N N S N N N -60.762 6.931  -12.585 0.954  1.215  0.416  C3  A1I5K 1  
A1I5K C4  C2  C 0 1 Y N N N N N -62.002 10.156 -14.293 -3.402 -0.501 -0.330 C4  A1I5K 2  
A1I5K C5  C3  C 0 1 Y N N N N N -62.352 11.143 -14.857 -4.167 -1.550 0.206  C5  A1I5K 3  
A1I5K C6  C4  C 0 1 Y N N N N N -62.924 12.190 -14.348 -5.565 -1.478 0.093  C6  A1I5K 4  
A1I5K C1  C5  C 0 1 N N R N N N -61.006 8.123  -14.590 -0.919 -0.026 -0.453 C1  A1I5K 5  
A1I5K C10 C6  C 0 1 N N N N N N -63.253 6.498  -12.146 2.520  -0.748 0.320  C10 A1I5K 6  
A1I5K C11 C7  C 0 1 N N S N N N -62.111 6.714  -13.125 1.399  -0.007 -0.410 C11 A1I5K 7  
A1I5K C12 C8  C 0 1 N N R N N N -59.989 7.402  -13.736 -0.553 0.974  0.673  C12 A1I5K 8  
A1I5K C13 C9  C 0 1 Y N N N N N -61.427 9.699  -16.307 -2.081 -2.017 0.573  C13 A1I5K 9  
A1I5K C2  C10 C 0 1 Y N N N N N -62.734 11.003 -12.390 -5.338 0.540  -1.005 C2  A1I5K 10 
A1I5K C7  C11 C 0 1 N N S N N N -60.597 6.940  -8.700  1.488  4.897  -0.487 C7  A1I5K 11 
A1I5K C8  C12 C 0 1 N N N N N N -60.620 7.513  -10.111 1.283  3.627  0.298  C8  A1I5K 12 
A1I5K C9  C13 C 0 1 N N N N N N -59.275 6.408  -8.227  2.955  5.007  -0.905 C9  A1I5K 13 
A1I5K N1  N1  N 0 1 Y N N N N N -63.158 12.184 -13.041 -6.098 -0.423 -0.516 N1  A1I5K 14 
A1I5K N2  N2  N 0 1 N N N N N N -61.588 5.860  -8.818  1.128  6.051  0.347  N2  A1I5K 15 
A1I5K N3  N3  N 0 1 Y N N N N N -62.117 9.907  -13.020 -4.024 0.515  -0.921 N3  A1I5K 16 
A1I5K N6  N4  N 0 1 N N N N N N -63.280 13.309 -15.205 -6.370 -2.482 0.602  N6  A1I5K 17 
A1I5K N7  N5  N 0 1 Y N N N N N -62.059 11.100 -16.366 -3.299 -2.442 0.743  N7  A1I5K 18 
A1I5K N8  N6  N 0 1 N N N N N N -60.618 6.564  -11.216 1.153  2.450  -0.347 N8  A1I5K 19 
A1I5K N9  N7  N 0 1 Y N N N N N -61.517 9.413  -15.043 -2.092 -0.820 -0.080 N9  A1I5K 20 
A1I5K O2  O1  O 0 1 N N N N N N -58.637 7.173  -14.002 -1.295 2.188  0.539  O2  A1I5K 21 
A1I5K O3  O2  O 0 1 N N N N N N -60.651 8.666  -10.335 1.235  3.663  1.509  O3  A1I5K 22 
A1I5K O4  O3  O 0 1 N N N N N N -62.144 7.217  -14.480 0.256  -0.866 -0.552 O4  A1I5K 23 
A1I5K O5  O4  O 0 1 N N N N N N -64.004 5.449  -12.666 3.006  -1.810 -0.504 O5  A1I5K 24 
A1I5K O6  O5  O 0 1 N N N N N N -66.274 4.150  -12.420 3.843  -3.425 1.245  O6  A1I5K 25 
A1I5K O7  O6  O 0 1 N N N N N N -65.361 4.946  -10.276 4.387  -3.948 -1.163 O7  A1I5K 26 
A1I5K P1  P1  P 0 1 N N N N N N -65.120 4.747  -11.697 4.191  -2.801 -0.051 P1  A1I5K 27 
A1I5K O1  O7  O 0 1 N Y N N N N -64.023 3.585  -11.699 5.559  -1.966 0.106  O1  A1I5K 28 
A1I5K H2  H1  H 0 1 N N N N N N -61.016 7.964  -12.305 1.500  1.258  1.359  H2  A1I5K 29 
A1I5K H8  H2  H 0 1 N N N N N N -60.639 7.768  -15.565 -1.094 0.502  -1.391 H8  A1I5K 30 
A1I5K H9  H3  H 0 1 N N N N N N -62.861 6.233  -11.153 3.333  -0.056 0.537  H9  A1I5K 31 
A1I5K H10 H4  H 0 1 N N N N N N -63.867 7.407  -12.067 2.135  -1.160 1.253  H10 A1I5K 32 
A1I5K H12 H6  H 0 1 N N N N N N -59.745 8.337  -13.210 -0.713 0.530  1.656  H12 A1I5K 33 
A1I5K H13 H7  H 0 1 N N N N N N -61.015 9.106  -17.110 -1.192 -2.535 0.902  H13 A1I5K 34 
A1I5K H14 H8  H 0 1 N N N N N N -62.897 10.937 -11.324 -5.812 1.379  -1.492 H14 A1I5K 35 
A1I5K H4  H9  H 0 1 N N N N N N -60.958 7.703  -7.995  0.857  4.880  -1.376 H4  A1I5K 36 
A1I5K H5  H10 H 0 1 N N N N N N -59.380 6.023  -7.202  3.223  4.151  -1.524 H5  A1I5K 37 
A1I5K H7  H11 H 0 1 N N N N N N -58.948 5.595  -8.892  3.104  5.926  -1.472 H7  A1I5K 38 
A1I5K H6  H12 H 0 1 N N N N N N -58.529 7.216  -8.241  3.586  5.024  -0.016 H6  A1I5K 39 
A1I5K H3  H13 H 0 1 N N N N N N -61.674 5.389  -7.940  1.699  6.089  1.179  H3  A1I5K 40 
A1I5K H16 H16 H 0 1 N N N N N N -63.708 14.027 -14.656 -5.970 -3.248 1.044  H16 A1I5K 41 
A1I5K H17 H17 H 0 1 N N N N N N -62.456 13.670 -15.642 -7.334 -2.421 0.517  H17 A1I5K 42 
A1I5K H18 H18 H 0 1 N N N N N N -60.509 5.594  -11.000 1.192  2.421  -1.316 H18 A1I5K 43 
A1I5K H19 H19 H 0 1 N N N N N N -58.249 6.692  -13.281 -2.253 2.073  0.603  H19 A1I5K 44 
A1I5K H20 H20 H 0 1 N N N N N N -66.237 4.650  -10.059 5.087  -4.582 -0.955 H20 A1I5K 45 
A1I5K H21 H21 H 0 1 N N N N N N -64.369 2.823  -12.148 5.848  -1.528 -0.707 H21 A1I5K 46 
A1I5K H1  H19 H 0 1 N N N N N N -61.973 5.654  -13.386 1.747  0.316  -1.392 H1  A1I5K 47 
A1I5K H11 H20 H 0 1 N N N N N N -62.473 6.247  -9.077  1.195  6.911  -0.176 H11 A1I5K 48 
# 
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 
A1I5K N7  C13 DOUB Y N 1  
A1I5K N7  C5  SING Y N 2  
A1I5K C13 N9  SING Y N 3  
A1I5K N6  C6  SING N N 4  
A1I5K N9  C1  SING N N 5  
A1I5K N9  C4  SING Y N 6  
A1I5K C5  C6  DOUB Y N 7  
A1I5K C5  C4  SING Y N 8  
A1I5K C1  O4  SING N N 9  
A1I5K C1  C12 SING N N 10 
A1I5K O4  C11 SING N N 11 
A1I5K C6  N1  SING Y N 12 
A1I5K C4  N3  DOUB Y N 13 
A1I5K O2  C12 SING N N 14 
A1I5K C12 C3  SING N N 15 
A1I5K C11 C3  SING N N 16 
A1I5K C11 C10 SING N N 17 
A1I5K N1  C2  DOUB Y N 18 
A1I5K N3  C2  SING Y N 19 
A1I5K O5  C10 SING N N 20 
A1I5K O5  P1  SING N N 21 
A1I5K C3  N8  SING N N 22 
A1I5K O6  P1  DOUB N N 23 
A1I5K P1  O7  SING N N 24 
A1I5K N8  C8  SING N N 25 
A1I5K O3  C8  DOUB N N 26 
A1I5K C8  C7  SING N N 27 
A1I5K N2  C7  SING N N 28 
A1I5K C7  C9  SING N N 29 
A1I5K P1  O1  SING N N 30 
A1I5K C3  H2  SING N N 31 
A1I5K C1  H8  SING N N 32 
A1I5K C10 H9  SING N N 33 
A1I5K C10 H10 SING N N 34 
A1I5K C12 H12 SING N N 35 
A1I5K C13 H13 SING N N 36 
A1I5K C2  H14 SING N N 37 
A1I5K C7  H4  SING N N 38 
A1I5K C9  H5  SING N N 39 
A1I5K C9  H7  SING N N 40 
A1I5K C9  H6  SING N N 41 
A1I5K N2  H3  SING N N 42 
A1I5K N6  H16 SING N N 43 
A1I5K N6  H17 SING N N 44 
A1I5K N8  H18 SING N N 45 
A1I5K O2  H19 SING N N 46 
A1I5K O7  H20 SING N N 47 
A1I5K O1  H21 SING N N 48 
A1I5K C11 H1  SING N N 49 
A1I5K N2  H11 SING N N 50 
# 
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 
A1I5K InChI            InChI                1.06  "InChI=1S/C13H20N7O7P/c1-5(14)12(22)19-7-6(2-26-28(23,24)25)27-13(9(7)21)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21H,2,14H2,1H3,(H,19,22)(H2,15,16,17)(H2,23,24,25)/t5-,6+,7+,9+,13+/m0/s1" 
A1I5K InChIKey         InChI                1.06  FHCKRSCKZVNKEP-AYEBZEFBSA-N                                                                                                                                                                   
A1I5K SMILES_CANONICAL CACTVS               3.385 "C[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23"                                                                                                                 
A1I5K SMILES           CACTVS               3.385 "C[CH](N)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23"                                                                                                                         
A1I5K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)NC1[C@H](O[C@H](C1O)n2cnc3c2ncnc3N)COP(=O)(O)O)N"                                                                                                                               
A1I5K SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)NC1C(OC(C1O)n2cnc3c2ncnc3N)COP(=O)(O)O)N"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1I5K 
_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},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{S})-2-azanylpropanoyl]amino]-4-oxidanyl-oxolan-2-yl]methyl dihydrogen 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 
A1I5K "Create component"  2025-03-05 PDBE 
A1I5K "Modify descriptor" 2026-01-20 PDBE 
A1I5K "Initial release"   2026-03-11 RCSB 
# 
