data_A1I4H
# 
_chem_comp.id                                    A1I4H 
_chem_comp.name                                  "9-[(3~{R},4~{R})-1-(3-azanylpropanoyl)-4-oxidanyl-pyrrolidin-3-yl]-1,3-dimethyl-purine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        336.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I4H 
_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        9Q8H 
_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 
A1I4H N11  N1  N 0 1 N N N N N N 85.340 -29.144 18.556 -2.481 1.091  -0.245 N11  A1I4H 1  
A1I4H C12  C1  C 0 1 N N N N N N 86.081 -28.616 19.715 -1.676 2.313  -0.319 C12  A1I4H 2  
A1I4H C13  C2  C 0 1 N N R N N N 86.176 -31.890 20.148 0.566  0.405  0.422  C13  A1I4H 3  
A1I4H C14  C3  C 0 1 N N R N N N 85.483 -31.104 21.315 1.375  0.165  1.724  C14  A1I4H 4  
A1I4H C16  C4  C 0 1 N N N N N N 84.799 -32.033 21.972 2.796  0.607  1.293  C16  A1I4H 5  
A1I4H C18  C5  C 0 1 N N N N N N 85.863 -34.311 23.007 4.079  -0.097 -0.748 C18  A1I4H 6  
A1I4H C20  C6  C 0 1 N N N N N N 85.044 -34.045 24.269 5.393  0.071  -0.029 C20  A1I4H 7  
A1I4H C24  C7  C 0 1 N N N N N N 83.584 -27.536 15.581 -6.021 0.196  -0.733 C24  A1I4H 8  
A1I4H C02  C8  C 0 1 N N N N N N 84.820 -28.164 17.604 -3.801 1.150  -0.496 C02  A1I4H 9  
A1I4H C04  C9  C 0 1 N N N N N N 83.844 -29.951 16.173 -4.082 -1.150 -0.142 C04  A1I4H 10 
A1I4H C06  C10 C 0 1 Y N N N N N 84.389 -30.960 17.167 -2.650 -1.256 0.144  C06  A1I4H 11 
A1I4H C08  C11 C 0 1 Y N N N N N 84.919 -32.804 18.216 -0.613 -1.820 0.608  C08  A1I4H 12 
A1I4H C10  C12 C 0 1 Y N N N N N 85.096 -30.594 18.297 -1.877 -0.103 0.076  C10  A1I4H 13 
A1I4H C21  C13 C 0 1 N N N N N N 85.368 -34.943 25.500 6.541  -0.282 -0.976 C21  A1I4H 14 
A1I4H C23  C14 C 0 1 N N N N N N 86.353 -33.320 20.707 1.576  0.038  -0.685 C23  A1I4H 15 
A1I4H N03  N2  N 0 1 N N N N N N 84.088 -28.574 16.436 -4.589 0.063  -0.449 N03  A1I4H 16 
A1I4H N07  N3  N 0 1 Y N N N N N 84.284 -32.303 17.114 -1.824 -2.277 0.476  N07  A1I4H 17 
A1I4H N09  N4  N 0 1 Y N N N N N 85.413 -31.775 18.951 -0.604 -0.476 0.370  N09  A1I4H 18 
A1I4H N17  N5  N 0 1 N N N N N N 85.746 -33.324 21.905 2.922  0.159  -0.106 N17  A1I4H 19 
A1I4H N22  N6  N 0 1 N N N N N N 84.595 -34.451 26.660 7.822  -0.118 -0.274 N22  A1I4H 20 
A1I4H O01  O1  O 0 1 N N N N N N 84.994 -27.018 17.785 -4.298 2.224  -0.775 O01  A1I4H 21 
A1I4H O05  O2  O 0 1 N N N N N N 83.261 -30.329 15.248 -4.799 -2.133 -0.100 O05  A1I4H 22 
A1I4H O15  O3  O 0 1 N N N N N N 86.500 -30.493 22.177 0.885  0.982  2.789  O15  A1I4H 23 
A1I4H O19  O4  O 0 1 N N N N N N 86.557 -35.248 22.912 4.063  -0.462 -1.904 O19  A1I4H 24 
A1I4H H121 H1  H 0 0 N N N N N N 86.113 -27.518 19.661 -0.861 2.168  -1.028 H121 A1I4H 25 
A1I4H H123 H2  H 0 0 N N N N N N 85.577 -28.923 20.643 -2.302 3.141  -0.650 H123 A1I4H 26 
A1I4H H122 H3  H 0 0 N N N N N N 87.107 -29.013 19.706 -1.265 2.538  0.665  H122 A1I4H 27 
A1I4H H131 H4  H 0 0 N N N N N N 87.175 -31.456 19.995 0.265  1.449  0.339  H131 A1I4H 28 
A1I4H H141 H5  H 0 0 N N N N N N 84.833 -30.328 20.885 1.362  -0.888 2.004  H141 A1I4H 29 
A1I4H H162 H6  H 0 0 N N N N N N 84.626 -31.728 23.015 2.891  1.691  1.354  H162 A1I4H 30 
A1I4H H161 H7  H 0 0 N N N N N N 83.834 -32.229 21.482 3.549  0.124  1.916  H161 A1I4H 31 
A1I4H H202 H8  H 0 0 N N N N N N 85.211 -32.998 24.563 5.497  1.104  0.301  H202 A1I4H 32 
A1I4H H201 H9  H 0 0 N N N N N N 83.983 -34.190 24.018 5.420  -0.591 0.837  H201 A1I4H 33 
A1I4H H242 H10 H 0 0 N N N N N N 83.049 -27.987 14.732 -6.500 -0.779 -0.648 H242 A1I4H 34 
A1I4H H243 H11 H 0 0 N N N N N N 82.895 -26.895 16.150 -6.470 0.886  -0.018 H243 A1I4H 35 
A1I4H H241 H12 H 0 0 N N N N N N 84.422 -26.931 15.206 -6.156 0.581  -1.743 H241 A1I4H 36 
A1I4H H081 H13 H 0 0 N N N N N N 85.013 -33.851 18.463 0.252  -2.412 0.869  H081 A1I4H 37 
A1I4H H212 H14 H 0 0 N N N N N N 85.088 -35.984 25.283 6.437  -1.316 -1.305 H212 A1I4H 38 
A1I4H H211 H15 H 0 0 N N N N N N 86.444 -34.892 25.723 6.514  0.380  -1.842 H211 A1I4H 39 
A1I4H H231 H16 H 0 0 N N N N N N 87.421 -33.558 20.818 1.406  -0.987 -1.017 H231 A1I4H 40 
A1I4H H232 H17 H 0 0 N N N N N N 85.882 -34.054 20.037 1.470  0.724  -1.525 H232 A1I4H 41 
A1I4H H222 H18 H 0 0 N N N N N N 84.794 -35.019 27.459 8.597  -0.345 -0.879 H222 A1I4H 42 
A1I4H H221 H19 H 0 0 N N N N N N 84.851 -33.504 26.853 7.914  0.815  0.097  H221 A1I4H 43 
A1I4H H151 H21 H 0 0 N N N N N N 86.075 -30.018 22.882 1.360  0.867  3.624  H151 A1I4H 44 
# 
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 
A1I4H C02 O01  DOUB N N 1  
A1I4H N03 C02  SING N N 2  
A1I4H O05 C04  DOUB N N 3  
A1I4H C06 C04  SING N N 4  
A1I4H N07 C06  SING Y N 5  
A1I4H C08 N07  DOUB Y N 6  
A1I4H N09 C08  SING Y N 7  
A1I4H N11 C10  SING N N 8  
A1I4H C12 N11  SING N N 9  
A1I4H C10 N09  SING Y N 10 
A1I4H C13 N09  SING N N 11 
A1I4H C14 C13  SING N N 12 
A1I4H O15 C14  SING N N 13 
A1I4H C16 C14  SING N N 14 
A1I4H N17 C16  SING N N 15 
A1I4H O19 C18  DOUB N N 16 
A1I4H C20 C18  SING N N 17 
A1I4H C21 C20  SING N N 18 
A1I4H N22 C21  SING N N 19 
A1I4H C18 N17  SING N N 20 
A1I4H C23 N17  SING N N 21 
A1I4H C04 N03  SING N N 22 
A1I4H C24 N03  SING N N 23 
A1I4H C02 N11  SING N N 24 
A1I4H C06 C10  DOUB Y N 25 
A1I4H C13 C23  SING N N 26 
A1I4H C12 H121 SING N N 27 
A1I4H C12 H123 SING N N 28 
A1I4H C12 H122 SING N N 29 
A1I4H C13 H131 SING N N 30 
A1I4H C14 H141 SING N N 31 
A1I4H C16 H162 SING N N 32 
A1I4H C16 H161 SING N N 33 
A1I4H C20 H202 SING N N 34 
A1I4H C20 H201 SING N N 35 
A1I4H C24 H242 SING N N 36 
A1I4H C24 H243 SING N N 37 
A1I4H C24 H241 SING N N 38 
A1I4H C08 H081 SING N N 39 
A1I4H C21 H212 SING N N 40 
A1I4H C21 H211 SING N N 41 
A1I4H C23 H231 SING N N 42 
A1I4H C23 H232 SING N N 43 
A1I4H N22 H222 SING N N 44 
A1I4H N22 H221 SING N N 45 
A1I4H O15 H151 SING N N 46 
# 
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 
A1I4H InChI            InChI                1.06  "InChI=1S/C14H20N6O4/c1-17-12-11(13(23)18(2)14(17)24)16-7-20(12)8-5-19(6-9(8)21)10(22)3-4-15/h7-9,21H,3-6,15H2,1-2H3/t8-,9-/m1/s1" 
A1I4H InChIKey         InChI                1.06  WROHBSJOOWPPFF-RKDXNWHRSA-N                                                                                                        
A1I4H SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(C)c2n(cnc2C1=O)[C@@H]3CN(C[C@H]3O)C(=O)CCN"                                                                             
A1I4H SMILES           CACTVS               3.385 "CN1C(=O)N(C)c2n(cnc2C1=O)[CH]3CN(C[CH]3O)C(=O)CCN"                                                                                
A1I4H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2c(ncn2[C@@H]3CN(C[C@H]3O)C(=O)CCN)C(=O)N(C1=O)C"                                                                             
A1I4H SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2c(ncn2C3CN(CC3O)C(=O)CCN)C(=O)N(C1=O)C"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1I4H 
_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        "9-[(3~{R},4~{R})-1-(3-azanylpropanoyl)-4-oxidanyl-pyrrolidin-3-yl]-1,3-dimethyl-purine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I4H "Create component" 2025-02-24 PDBE 
A1I4H "Initial release"  2025-04-02 RCSB 
# 
