data_A1J16
# 
_chem_comp.id                                    A1J16 
_chem_comp.name                                  "2-azanyl-~{N}-methyl-ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H8 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2026-03-06 
_chem_comp.pdbx_modified_date                    2026-03-20 
_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                        88.108 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1J16 
_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        9U2V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1J16 N   N1 N 0 1 N N N N N N 10.137 -1.636 -12.430 2.390  0.159  -0.030 N   A1J16 1  
A1J16 CA  C1 C 0 1 N N N N N N 10.394 -0.993 -13.724 1.263  -0.783 -0.007 CA  A1J16 2  
A1J16 C   C2 C 0 1 N N N N N N 10.951 0.441  -13.643 -0.034 -0.014 -0.009 C   A1J16 3  
A1J16 O   O1 O 0 1 N N N N N N 11.415 0.973  -14.656 -0.020 1.198  -0.026 O   A1J16 4  
A1J16 N1  N2 N 0 1 N N N N N N 10.924 1.070  -12.460 -1.209 -0.675 0.010  N1  A1J16 5  
A1J16 C1  C3 C 0 1 N N N N N N 11.425 2.420  -12.208 -2.469 0.072  0.009  C1  A1J16 6  
A1J16 H4  H1 H 0 1 N N N N N N 9.780  -2.558 -12.580 2.336  0.806  0.742  H4  A1J16 7  
A1J16 H   H2 H 0 1 N N N N N N 10.989 -1.690 -11.910 3.271  -0.332 -0.030 H   A1J16 8  
A1J16 HA2 H4 H 0 1 N N N N N N 9.446  -0.959 -14.282 1.306  -1.423 -0.888 HA2 A1J16 9  
A1J16 HA3 H5 H 0 1 N N N N N N 11.121 -1.610 -14.273 1.320  -1.397 0.891  HA3 A1J16 10 
A1J16 HN1 H6 H 0 1 N N N N N N 10.529 0.575  -11.686 -1.219 -1.645 0.025  HN1 A1J16 11 
A1J16 H1  H7 H 0 1 N N N N N N 11.273 2.676  -11.149 -3.305 -0.627 0.026  H1  A1J16 12 
A1J16 H3  H8 H 0 1 N N N N N N 12.498 2.463  -12.445 -2.513 0.712  0.890  H3  A1J16 13 
A1J16 H2  H9 H 0 1 N N N N N N 10.881 3.137  -12.840 -2.526 0.686  -0.889 H2  A1J16 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 
A1J16 O  C   DOUB N N 1  
A1J16 CA C   SING N N 2  
A1J16 CA N   SING N N 3  
A1J16 C  N1  SING N N 4  
A1J16 N1 C1  SING N N 5  
A1J16 N  H4  SING N N 6  
A1J16 N  H   SING N N 7  
A1J16 CA HA2 SING N N 8  
A1J16 CA HA3 SING N N 9  
A1J16 N1 HN1 SING N N 10 
A1J16 C1 H1  SING N N 11 
A1J16 C1 H3  SING N N 12 
A1J16 C1 H2  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 
A1J16 InChI            InChI                1.06  "InChI=1S/C3H8N2O/c1-5-3(6)2-4/h2,4H2,1H3,(H,5,6)" 
A1J16 InChIKey         InChI                1.06  UUYDPHCMCYSNAY-UHFFFAOYSA-N                        
A1J16 SMILES_CANONICAL CACTVS               3.385 "CNC(=O)CN"                                        
A1J16 SMILES           CACTVS               3.385 "CNC(=O)CN"                                        
A1J16 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)CN"                                        
A1J16 SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)CN"                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1J16 
_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        "2-azanyl-~{N}-methyl-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 
A1J16 "Create component" 2026-03-06 PDBE 
A1J16 "Modify PCM"       2026-03-12 PDBE 
A1J16 "Initial release"  2026-03-25 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1J16 
_pdbx_chem_comp_pcm.modified_residue_id                GLY 
_pdbx_chem_comp_pcm.type                               Methylamination 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
