data_A1BNQ
# 
_chem_comp.id                                    A1BNQ 
_chem_comp.name                                  "acetoacetyl group" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-07 
_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                        86.089 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BNQ 
_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        9BWP 
_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 
A1BNQ C1  C1 C 0 1 N N N N N N 27.243 2.048  16.335 -1.467 -0.089 -0.356 C1  A1BNQ 1  
A1BNQ O1  O1 O 0 1 N N N N N N 27.358 2.895  15.518 -2.419 0.079  0.369  O1  A1BNQ 2  
A1BNQ C2  C2 C 0 1 N N N N N N 26.923 0.619  15.929 -0.253 0.794  -0.221 C2  A1BNQ 3  
A1BNQ C3  C3 C 0 1 N N N N N N 25.612 0.213  16.583 0.969  -0.062 -0.012 C3  A1BNQ 4  
A1BNQ O3  O2 O 0 1 N N N N N N 25.623 -0.388 17.604 0.866  -1.264 0.024  O3  A1BNQ 5  
A1BNQ C4  C4 C 0 1 N N N N N N 24.296 0.591  15.911 2.322  0.584  0.152  C4  A1BNQ 6  
A1BNQ H1  H1 H 0 1 N Y N N N N 27.367 2.292  17.380 -1.485 -0.874 -1.097 H1  A1BNQ 7  
A1BNQ H2B H2 H 0 1 N N N N N N 26.827 0.557  14.835 -0.132 1.386  -1.129 H2B A1BNQ 8  
A1BNQ H2A H3 H 0 1 N N N N N N 27.728 -0.051 16.265 -0.381 1.460  0.632  H2A A1BNQ 9  
A1BNQ H4B H4 H 0 1 N N N N N N 23.455 0.223  16.517 2.504  0.782  1.208  H4B A1BNQ 10 
A1BNQ H4C H5 H 0 1 N N N N N N 24.231 1.685  15.821 3.092  -0.086 -0.231 H4C A1BNQ 11 
A1BNQ H4A H6 H 0 1 N N N N N N 24.252 0.138  14.910 2.346  1.521  -0.404 H4A A1BNQ 12 
# 
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 
A1BNQ C1 O1  DOUB N N 1  
A1BNQ C1 C2  SING N N 2  
A1BNQ C2 C3  SING N N 3  
A1BNQ C3 O3  DOUB N N 4  
A1BNQ C3 C4  SING N N 5  
A1BNQ C1 H1  SING N N 6  
A1BNQ C2 H2B SING N N 7  
A1BNQ C2 H2A SING N N 8  
A1BNQ C4 H4B SING N N 9  
A1BNQ C4 H4C SING N N 10 
A1BNQ C4 H4A SING N N 11 
# 
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 
A1BNQ SMILES           ACDLabs              14.52   "CC(=O)CC=O"                               
A1BNQ InChI            InChI                1.06    "InChI=1S/C4H6O2/c1-4(6)2-3-5/h3H,2H2,1H3" 
A1BNQ InChIKey         InChI                1.06    PKQIDSVLSKFZQC-UHFFFAOYSA-N                
A1BNQ SMILES_CANONICAL CACTVS               3.385   "CC(=O)CC=O"                               
A1BNQ SMILES           CACTVS               3.385   "CC(=O)CC=O"                               
A1BNQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)CC=O"                               
A1BNQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)CC=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 
A1BNQ "SYSTEMATIC NAME" ACDLabs              14.52   3-oxobutanal           
A1BNQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 3-oxidanylidenebutanal 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BNQ 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BNQ "Create component" 2025-01-07 RCSB 
A1BNQ "Initial release"  2025-08-27 RCSB 
# 
