data_A1AU8
# 
_chem_comp.id                                    A1AU8 
_chem_comp.name                                  "N-(2-hydroxyethyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-14 
_chem_comp.pdbx_modified_date                    2025-08-01 
_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                        103.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AU8 
_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        9C99 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AU8 C01 C1 C 0 1 N N N N N N 13.720 9.344  54.561 2.490  1.117  0.108  C01 A1AU8 1  
A1AU8 C02 C2 C 0 1 N N N N N N 12.567 10.343 54.523 1.476  0.009  -0.014 C02 A1AU8 2  
A1AU8 C05 C3 C 0 1 N N N N N N 11.165 11.920 53.143 -0.811 -0.821 0.119  C05 A1AU8 3  
A1AU8 C06 C4 C 0 1 N N N N N N 11.523 12.763 51.934 -2.202 -0.278 0.456  C06 A1AU8 4  
A1AU8 N04 N1 N 0 1 N N N N N N 12.254 10.964 53.264 0.175  0.256  0.238  N04 A1AU8 5  
A1AU8 O03 O1 O 0 1 N N N N N N 11.921 10.610 55.491 1.830  -1.105 -0.338 O03 A1AU8 6  
A1AU8 O07 O2 O 0 1 N N N N N N 11.675 11.953 50.776 -2.583 0.693  -0.520 O07 A1AU8 7  
A1AU8 H1  H1 H 0 1 N N N N N N 13.829 8.948  55.581 2.590  1.625  -0.851 H1  A1AU8 8  
A1AU8 H2  H2 H 0 1 N N N N N N 13.511 8.516  53.867 2.162  1.829  0.865  H2  A1AU8 9  
A1AU8 H3  H3 H 0 1 N N N N N N 14.651 9.847  54.261 3.454  0.697  0.398  H3  A1AU8 10 
A1AU8 H4  H4 H 0 1 N N N N N N 11.096 12.546 54.045 -0.557 -1.624 0.811  H4  A1AU8 11 
A1AU8 H5  H5 H 0 1 N N N N N N 10.209 11.400 52.984 -0.809 -1.205 -0.901 H5  A1AU8 12 
A1AU8 H6  H6 H 0 1 N N N N N N 12.796 10.734 52.456 -0.108 1.147  0.497  H6  A1AU8 13 
A1AU8 H7  H7 H 0 1 N N N N N N 11.899 12.501 50.033 -3.456 1.081  -0.369 H7  A1AU8 14 
A1AU8 H8  H8 H 0 1 N N N N N N 12.468 13.291 52.130 -2.921 -1.097 0.455  H8  A1AU8 15 
A1AU8 H9  H9 H 0 1 N N N N N N 10.723 13.497 51.757 -2.181 0.186  1.442  H9  A1AU8 16 
# 
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 
A1AU8 O07 C06 SING N N 1  
A1AU8 C06 C05 SING N N 2  
A1AU8 C05 N04 SING N N 3  
A1AU8 N04 C02 SING N N 4  
A1AU8 C02 C01 SING N N 5  
A1AU8 C02 O03 DOUB N N 6  
A1AU8 C01 H1  SING N N 7  
A1AU8 C01 H2  SING N N 8  
A1AU8 C01 H3  SING N N 9  
A1AU8 C05 H4  SING N N 10 
A1AU8 C05 H5  SING N N 11 
A1AU8 N04 H6  SING N N 12 
A1AU8 O07 H7  SING N N 13 
A1AU8 C06 H8  SING N N 14 
A1AU8 C06 H9  SING N N 15 
# 
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 
A1AU8 SMILES           ACDLabs              12.01 "CC(=O)NCCO"                                            
A1AU8 InChI            InChI                1.06  "InChI=1S/C4H9NO2/c1-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7)" 
A1AU8 InChIKey         InChI                1.06  PVCJKHHOXFKFRP-UHFFFAOYSA-N                             
A1AU8 SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCCO"                                            
A1AU8 SMILES           CACTVS               3.385 "CC(=O)NCCO"                                            
A1AU8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCO"                                            
A1AU8 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCO"                                            
# 
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 
A1AU8 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-hydroxyethyl)acetamide"     
A1AU8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2-hydroxyethyl)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 
A1AU8 "Create component" 2024-06-14 RCSB 
A1AU8 "Modify PCM"       2024-09-27 PDBE 
A1AU8 "Initial release"  2025-08-06 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AU8 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical 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               C06 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
