data_A1EEA
# 
_chem_comp.id                                    A1EEA 
_chem_comp.name                                  1,3-dimethylimidazolidin-2-one 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1,3-Dimethyl-2-imidazolidinone " 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-18 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        114.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EEA 
_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        9JZV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EEA N1  N1  N 0 1 N N N N N N -39.671 13.675 14.861 -1.123 -0.130 0.002  N1  A1EEA 1  
A1EEA C4  C1  C 0 1 N N N N N N -37.214 16.281 14.414 2.486  0.408  -0.001 C4  A1EEA 2  
A1EEA C5  C2  C 0 1 N N N N N N -38.783 14.369 14.084 0.000  0.600  0.001  C5  A1EEA 3  
A1EEA C1  C3  C 0 1 N N N N N N -40.431 12.516 14.423 -2.485 0.408  -0.002 C1  A1EEA 4  
A1EEA C2  C4  C 0 1 N N N N N N -39.767 14.216 16.216 -0.771 -1.558 0.001  C2  A1EEA 5  
A1EEA C3  C5  C 0 1 N N N N N N -38.876 15.451 16.171 0.771  -1.558 -0.001 C3  A1EEA 6  
A1EEA N2  N2  N 0 1 N N N N N N -38.254 15.367 14.852 1.123  -0.130 -0.000 N2  A1EEA 7  
A1EEA O1  O1  O 0 1 N N N N N N -38.503 14.134 12.911 0.000  1.816  0.001  O1  A1EEA 8  
A1EEA H1  H1  H 0 1 N N N N N N -36.975 16.982 15.227 2.446  1.497  -0.000 H1  A1EEA 9  
A1EEA H2  H2  H 0 1 N N N N N N -36.313 15.710 14.146 3.013  0.062  0.888  H2  A1EEA 10 
A1EEA H3  H3  H 0 1 N N N N N N -37.566 16.843 13.536 3.011  0.064  -0.892 H3  A1EEA 11 
A1EEA H4  H4  H 0 1 N N N N N N -41.065 12.159 15.248 -2.827 0.540  1.024  H4  A1EEA 12 
A1EEA H5  H5  H 0 1 N N N N N N -41.065 12.795 13.568 -2.495 1.370  -0.515 H5  A1EEA 13 
A1EEA H6  H6  H 0 1 N N N N N N -39.739 11.717 14.121 -3.148 -0.286 -0.520 H6  A1EEA 14 
A1EEA H7  H7  H 0 1 N N N N N N -40.805 14.489 16.458 -1.152 -2.047 0.897  H7  A1EEA 15 
A1EEA H8  H8  H 0 1 N N N N N N -38.118 15.419 16.967 1.154  -2.047 0.895  H8  A1EEA 16 
A1EEA H9  H9  H 0 1 N N N N N N -39.397 13.491 16.956 -1.156 -2.047 -0.894 H9  A1EEA 17 
A1EEA H10 H10 H 0 1 N N N N N N -39.472 16.371 16.268 1.152  -2.048 -0.896 H10 A1EEA 18 
# 
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 
A1EEA O1 C5  DOUB N N 1  
A1EEA C5 N2  SING N N 2  
A1EEA C5 N1  SING N N 3  
A1EEA C4 N2  SING N N 4  
A1EEA C1 N1  SING N N 5  
A1EEA N2 C3  SING N N 6  
A1EEA N1 C2  SING N N 7  
A1EEA C3 C2  SING N N 8  
A1EEA C4 H1  SING N N 9  
A1EEA C4 H2  SING N N 10 
A1EEA C4 H3  SING N N 11 
A1EEA C1 H4  SING N N 12 
A1EEA C1 H5  SING N N 13 
A1EEA C1 H6  SING N N 14 
A1EEA C2 H7  SING N N 15 
A1EEA C3 H8  SING N N 16 
A1EEA C2 H9  SING N N 17 
A1EEA C3 H10 SING N N 18 
# 
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 
A1EEA InChI            InChI                1.06  "InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3" 
A1EEA InChIKey         InChI                1.06  CYSGHNMQYZDMIA-UHFFFAOYSA-N                         
A1EEA SMILES_CANONICAL CACTVS               3.385 "CN1CCN(C)C1=O"                                     
A1EEA SMILES           CACTVS               3.385 "CN1CCN(C)C1=O"                                     
A1EEA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(C1=O)C"                                     
A1EEA SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN(C1=O)C"                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1EEA 
_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        1,3-dimethylimidazolidin-2-one 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EEA "Create component" 2024-10-18 PDBC 
A1EEA "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EEA 
_pdbx_chem_comp_synonyms.name         "1,3-Dimethyl-2-imidazolidinone " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
