data_A1EJ3
# 
_chem_comp.id                                    A1EJ3 
_chem_comp.name                                  "~{N}-(2-oxidanylideneethyl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H7 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-(2-Oxoethyl)acetamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-18 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        101.104 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJ3 
_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        9LFQ 
_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 
A1EJ3 C4 C1 C 0 1 N N N N N N -32.049 19.770 20.302 -0.878 0.491  -0.212 C4 A1EJ3 1  
A1EJ3 C5 C2 C 0 1 N N N N N N -34.472 19.896 20.587 1.503  0.030  0.022  C5 A1EJ3 2  
A1EJ3 C6 C3 C 0 1 N N N N N N -35.782 19.165 20.510 2.660  -0.930 0.129  C6 A1EJ3 3  
A1EJ3 C7 C4 C 0 1 N N N N N N -30.989 18.730 20.211 -2.163 -0.284 -0.347 C7 A1EJ3 4  
A1EJ3 N3 N1 N 0 1 N N N N N N -33.385 19.188 20.280 0.246  -0.441 -0.108 N3 A1EJ3 5  
A1EJ3 O1 O1 O 0 1 N N N N N N -34.405 21.079 20.912 1.702  1.225  0.052  O1 A1EJ3 6  
A1EJ3 O2 O2 O 0 1 N N N N N N -31.016 17.664 20.752 -3.071 -0.088 0.425  O2 A1EJ3 7  
A1EJ3 H1 H1 H 0 1 N N N N N N -31.920 20.328 21.241 -0.744 1.127  -1.087 H1 A1EJ3 8  
A1EJ3 H2 H2 H 0 1 N N N N N N -31.947 20.458 19.450 -0.921 1.111  0.684  H2 A1EJ3 9  
A1EJ3 H3 H3 H 0 1 N N N N N N -36.600 19.848 20.781 3.589  -0.369 0.227  H3 A1EJ3 10 
A1EJ3 H4 H4 H 0 1 N N N N N N -35.937 18.797 19.485 2.525  -1.565 1.004  H4 A1EJ3 11 
A1EJ3 H5 H5 H 0 1 N N N N N N -35.769 18.314 21.207 2.702  -1.550 -0.767 H5 A1EJ3 12 
A1EJ3 H6 H6 H 0 1 N N N N N N -30.123 18.957 19.606 -2.273 -1.015 -1.135 H6 A1EJ3 13 
A1EJ3 H7 H7 H 0 1 N N N N N N -33.490 18.226 20.026 0.087  -1.398 -0.132 H7 A1EJ3 14 
# 
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 
A1EJ3 C7 C4 SING N N 1  
A1EJ3 C7 O2 DOUB N N 2  
A1EJ3 N3 C4 SING N N 3  
A1EJ3 N3 C5 SING N N 4  
A1EJ3 C6 C5 SING N N 5  
A1EJ3 C5 O1 DOUB N N 6  
A1EJ3 C4 H1 SING N N 7  
A1EJ3 C4 H2 SING N N 8  
A1EJ3 C6 H3 SING N N 9  
A1EJ3 C6 H4 SING N N 10 
A1EJ3 C6 H5 SING N N 11 
A1EJ3 C7 H6 SING N N 12 
A1EJ3 N3 H7 SING N N 13 
# 
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 
A1EJ3 InChI            InChI                1.06  "InChI=1S/C4H7NO2/c1-4(7)5-2-3-6/h3H,2H2,1H3,(H,5,7)" 
A1EJ3 InChIKey         InChI                1.06  KCRRYOSHXIMXSZ-UHFFFAOYSA-N                           
A1EJ3 SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCC=O"                                         
A1EJ3 SMILES           CACTVS               3.385 "CC(=O)NCC=O"                                         
A1EJ3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCC=O"                                         
A1EJ3 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NCC=O"                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1EJ3 
_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        "~{N}-(2-oxidanylideneethyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EJ3 "Create component" 2025-01-18 PDBC 
A1EJ3 "Initial release"  2025-09-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EJ3 
_pdbx_chem_comp_synonyms.name         "N-(2-Oxoethyl)acetamide" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
