data_A1AIA
# 
_chem_comp.id                                    A1AIA 
_chem_comp.name                                  primidone 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         5-ethyl-5-phenyl-1,3-diazinane-4,6-dione 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-15 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        218.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AIA 
_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        9B28 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AIA C01  C1  C 0 1 N N N N N N 202.340 149.277 152.434 2.148  2.131  0.142  C01  A1AIA 1  
A1AIA C02  C2  C 0 1 N N N N N N 202.648 150.708 152.873 0.641  1.865  0.125  C02  A1AIA 2  
A1AIA C03  C3  C 0 1 N N N N N N 203.651 151.360 151.922 0.390  0.360  0.025  C03  A1AIA 3  
A1AIA C04  C4  C 0 1 N N N N N N 203.021 151.543 150.575 0.999  -0.326 1.214  C04  A1AIA 4  
A1AIA C07  C5  C 0 1 N N N N N N 205.318 151.365 149.457 2.961  -1.055 -0.073 C07  A1AIA 5  
A1AIA C09  C6  C 0 1 N N N N N N 204.868 150.473 151.810 0.998  -0.161 -1.245 C09  A1AIA 6  
A1AIA C11  C7  C 0 1 Y N N N N N 204.094 152.758 152.511 -1.095 0.102  0.008  C11  A1AIA 7  
A1AIA C12  C8  C 0 1 Y N N N N N 205.350 153.268 152.222 -1.980 1.162  0.073  C12  A1AIA 8  
A1AIA C13  C9  C 0 1 Y N N N N N 205.736 154.491 152.742 -3.342 0.926  0.057  C13  A1AIA 9  
A1AIA C14  C10 C 0 1 Y N N N N N 204.867 155.202 153.553 -3.819 -0.369 -0.024 C14  A1AIA 10 
A1AIA C15  C11 C 0 1 Y N N N N N 203.612 154.693 153.843 -2.933 -1.429 -0.090 C15  A1AIA 11 
A1AIA C16  C12 C 0 1 Y N N N N N 203.228 153.472 153.323 -1.571 -1.192 -0.079 C16  A1AIA 12 
A1AIA N06  N1  N 0 1 N N N N N N 203.833 151.539 149.370 2.168  -0.970 1.143  N06  A1AIA 13 
A1AIA N08  N2  N 0 1 N N N N N N 205.673 150.477 150.607 2.167  -0.810 -1.261 N08  A1AIA 14 
A1AIA O05  O1  O 0 1 N N N N N N 201.847 151.681 150.485 0.411  -0.293 2.274  O05  A1AIA 15 
A1AIA O10  O2  O 0 1 N N N N N N 205.170 149.765 152.710 0.410  0.012  -2.291 O10  A1AIA 16 
A1AIA H011 H1  H 0 0 N N N N N N 201.617 148.827 153.131 2.327  3.204  0.214  H011 A1AIA 17 
A1AIA H013 H2  H 0 0 N N N N N N 201.913 149.288 151.420 2.595  1.630  1.001  H013 A1AIA 18 
A1AIA H012 H3  H 0 0 N N N N N N 203.268 148.686 152.435 2.595  1.749  -0.775 H012 A1AIA 19 
A1AIA H022 H4  H 0 0 N N N N N N 203.071 150.691 153.888 0.194  2.248  1.043  H022 A1AIA 20 
A1AIA H021 H5  H 0 0 N N N N N N 201.717 151.294 152.873 0.194  2.367  -0.733 H021 A1AIA 21 
A1AIA H071 H6  H 0 0 N N N N N N 205.685 150.913 148.524 3.766  -0.321 -0.028 H071 A1AIA 22 
A1AIA H072 H7  H 0 0 N N N N N N 205.790 152.348 149.599 3.396  -2.052 -0.139 H072 A1AIA 23 
A1AIA H121 H8  H 0 0 N N N N N N 206.027 152.711 151.591 -1.608 2.174  0.136  H121 A1AIA 24 
A1AIA H131 H9  H 0 0 N N N N N N 206.714 154.891 152.516 -4.034 1.753  0.109  H131 A1AIA 25 
A1AIA H141 H10 H 0 0 N N N N N N 205.169 156.156 153.960 -4.883 -0.554 -0.035 H141 A1AIA 26 
A1AIA H151 H11 H 0 0 N N N N N N 202.935 155.249 154.474 -3.305 -2.441 -0.153 H151 A1AIA 27 
A1AIA H161 H12 H 0 0 N N N N N N 202.250 153.073 153.550 -0.879 -2.020 -0.134 H161 A1AIA 28 
A1AIA H061 H13 H 0 0 N N N N N N 203.398 151.653 148.477 2.506  -1.401 1.943  H061 A1AIA 29 
A1AIA H081 H14 H 0 0 N N N N N N 206.473 149.881 150.544 2.502  -1.130 -2.113 H081 A1AIA 30 
# 
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 
A1AIA N06 C07  SING N N 1  
A1AIA N06 C04  SING N N 2  
A1AIA C07 N08  SING N N 3  
A1AIA O05 C04  DOUB N N 4  
A1AIA C04 C03  SING N N 5  
A1AIA N08 C09  SING N N 6  
A1AIA C09 C03  SING N N 7  
A1AIA C09 O10  DOUB N N 8  
A1AIA C03 C11  SING N N 9  
A1AIA C03 C02  SING N N 10 
A1AIA C12 C11  DOUB Y N 11 
A1AIA C12 C13  SING Y N 12 
A1AIA C01 C02  SING N N 13 
A1AIA C11 C16  SING Y N 14 
A1AIA C13 C14  DOUB Y N 15 
A1AIA C16 C15  DOUB Y N 16 
A1AIA C14 C15  SING Y N 17 
A1AIA C01 H011 SING N N 18 
A1AIA C01 H013 SING N N 19 
A1AIA C01 H012 SING N N 20 
A1AIA C02 H022 SING N N 21 
A1AIA C02 H021 SING N N 22 
A1AIA C07 H071 SING N N 23 
A1AIA C07 H072 SING N N 24 
A1AIA C12 H121 SING N N 25 
A1AIA C13 H131 SING N N 26 
A1AIA C14 H141 SING N N 27 
A1AIA C15 H151 SING N N 28 
A1AIA C16 H161 SING N N 29 
A1AIA N06 H061 SING N N 30 
A1AIA N08 H081 SING N N 31 
# 
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 
A1AIA SMILES           ACDLabs              12.01 "CCC1(C(=O)NCNC1=O)c1ccccc1"                                                                          
A1AIA InChI            InChI                1.06  "InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)" 
A1AIA InChIKey         InChI                1.06  DQMZLTXERSFNPB-UHFFFAOYSA-N                                                                           
A1AIA SMILES_CANONICAL CACTVS               3.385 "CCC1(C(=O)NCNC1=O)c2ccccc2"                                                                          
A1AIA SMILES           CACTVS               3.385 "CCC1(C(=O)NCNC1=O)c2ccccc2"                                                                          
A1AIA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC1(C(=O)NCNC1=O)c2ccccc2"                                                                          
A1AIA SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1(C(=O)NCNC1=O)c2ccccc2"                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AIA "SYSTEMATIC NAME" ACDLabs              12.01 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione 
A1AIA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 5-ethyl-5-phenyl-1,3-diazinane-4,6-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 
A1AIA "Create component" 2024-03-15 RCSB 
A1AIA "Initial release"  2025-01-22 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AIA 
_pdbx_chem_comp_synonyms.name         5-ethyl-5-phenyl-1,3-diazinane-4,6-dione 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
