data_A1BWI
# 
_chem_comp.id                                    A1BWI 
_chem_comp.name                                  5-ethyl-1,3-diazinane-2,4,6-trione 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H8 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-11 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        156.139 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BWI 
_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        9N6Q 
_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 
A1BWI C02  C1 C 0 1 N N N N N N -13.324 20.045 -18.576 -0.322 -1.380 -0.210 C02  A1BWI 1  
A1BWI C04  C2 C 0 1 N N N N N N -14.208 20.877 -20.815 -1.776 0.435  0.133  C04  A1BWI 2  
A1BWI C07  C3 C 0 1 N N N N N N -15.052 21.987 -18.675 0.445  1.079  -0.283 C07  A1BWI 3  
A1BWI C09  C4 C 0 1 N N N N N N -14.130 21.108 -17.860 0.810  -0.389 -0.404 C09  A1BWI 4  
A1BWI C10  C5 C 0 1 N N N N N N -14.728 20.536 -16.594 1.895  -0.696 0.631  C10  A1BWI 5  
A1BWI C11  C6 C 0 1 N N N N N N -13.829 21.050 -15.445 3.106  0.205  0.383  C11  A1BWI 6  
A1BWI N03  N1 N 0 1 N N N N N N -13.352 19.957 -20.033 -1.550 -0.881 0.046  N03  A1BWI 7  
A1BWI N06  N2 N 0 1 N N N N N N -15.050 21.891 -20.122 -0.843 1.381  -0.017 N06  A1BWI 8  
A1BWI O01  O1 O 0 1 N N N N N N -12.629 19.305 -17.957 -0.132 -2.574 -0.287 O01  A1BWI 9  
A1BWI O05  O2 O 0 1 N N N N N N -14.217 20.791 -22.000 -2.912 0.796  0.372  O05  A1BWI 10 
A1BWI O08  O3 O 0 1 N N N N N N -15.719 22.821 -18.160 1.279  1.947  -0.422 O08  A1BWI 11 
A1BWI H091 H1 H 0 0 N N N N N N -13.365 21.807 -17.491 1.238  -0.552 -1.394 H091 A1BWI 12 
A1BWI H101 H2 H 0 0 N N N N N N -15.761 20.890 -16.462 1.504  -0.513 1.632  H101 A1BWI 13 
A1BWI H102 H3 H 0 0 N N N N N N -14.719 19.437 -16.627 2.194  -1.740 0.543  H102 A1BWI 14 
A1BWI H131 H4 H 0 0 N N N N N N -14.207 20.670 -14.485 3.497  0.021  -0.618 H131 A1BWI 15 
A1BWI H1   H5 H 0 1 N N N N N N -12.799 20.696 -15.599 2.806  1.249  0.470  H1   A1BWI 16 
A1BWI H2   H6 H 0 1 N N N N N N -13.841 22.150 -15.434 3.879  -0.014 1.120  H2   A1BWI 17 
A1BWI H031 H7 H 0 0 N N N N N N -12.792 19.275 -20.503 -2.291 -1.495 0.170  H031 A1BWI 18 
A1BWI H061 H8 H 0 0 N N N N N N -15.620 22.512 -20.660 -1.101 2.313  0.064  H061 A1BWI 19 
# 
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 
A1BWI O05 C04  DOUB N N 1  
A1BWI C04 N06  SING N N 2  
A1BWI C04 N03  SING N N 3  
A1BWI N06 C07  SING N N 4  
A1BWI N03 C02  SING N N 5  
A1BWI C07 O08  DOUB N N 6  
A1BWI C07 C09  SING N N 7  
A1BWI C02 O01  DOUB N N 8  
A1BWI C02 C09  SING N N 9  
A1BWI C09 C10  SING N N 10 
A1BWI C10 C11  SING N N 11 
A1BWI C09 H091 SING N N 12 
A1BWI C10 H101 SING N N 13 
A1BWI C10 H102 SING N N 14 
A1BWI C11 H131 SING N N 15 
A1BWI C11 H1   SING N N 16 
A1BWI C11 H2   SING N N 17 
A1BWI N03 H031 SING N N 18 
A1BWI N06 H061 SING N N 19 
# 
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 
A1BWI SMILES           ACDLabs              14.52   "O=C1NC(=O)NC(=O)C1CC"                                                      
A1BWI InChI            InChI                1.06    "InChI=1S/C6H8N2O3/c1-2-3-4(9)7-6(11)8-5(3)10/h3H,2H2,1H3,(H2,7,8,9,10,11)" 
A1BWI InChIKey         InChI                1.06    FMTLDVACNZDTQL-UHFFFAOYSA-N                                                 
A1BWI SMILES_CANONICAL CACTVS               3.385   "CCC1C(=O)NC(=O)NC1=O"                                                      
A1BWI SMILES           CACTVS               3.385   "CCC1C(=O)NC(=O)NC1=O"                                                      
A1BWI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC1C(=O)NC(=O)NC1=O"                                                      
A1BWI SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC1C(=O)NC(=O)NC1=O"                                                      
# 
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 
A1BWI "SYSTEMATIC NAME" ACDLabs              14.52   5-ethyl-1,3-diazinane-2,4,6-trione 
A1BWI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 5-ethyl-1,3-diazinane-2,4,6-trione 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BWI "Create component" 2025-02-11 RCSB 
A1BWI "Initial release"  2025-07-23 RCSB 
# 
