data_A1AWY
# 
_chem_comp.id                                    A1AWY 
_chem_comp.name                                  "3-bromo-3-oxopropanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H3 Br O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-10 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        166.958 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AWY 
_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        9C4L 
_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 
A1AWY C02  C1  C  0 1 N N N N N N 30.683 -24.289 7.473 0.019  -0.291 0.003  C02  A1AWY 1  
A1AWY C03  C2  C  0 1 N N N N N N 30.144 -24.825 6.152 -1.025 0.795  0.003  C03  A1AWY 2  
A1AWY C04  C3  C  0 1 N N N N N N 30.229 -23.764 5.063 -2.398 0.172  -0.000 C04  A1AWY 3  
A1AWY O01  O1  O  0 1 N N N N N N 31.529 -24.936 8.000 -0.316 -1.452 0.001  O01  A1AWY 4  
A1AWY O05  O2  O  0 1 N N N N N N 29.191 -23.465 4.405 -2.515 -1.030 -0.002 O05  A1AWY 5  
A1AWY O06  O3  O  0 1 N N N N N N 31.334 -23.186 4.854 -3.489 0.953  -0.001 O06  A1AWY 6  
A1AWY BR1  BR1 BR 0 0 N Y N N N N 30.316 -23.371 7.907 1.855  0.162  -0.001 BR1  A1AWY 7  
A1AWY H031 H2  H  0 0 N N N N N N 30.737 -25.701 5.849 -0.908 1.412  0.894  H031 A1AWY 8  
A1AWY H032 H3  H  0 0 N N N N N N 29.093 -25.122 6.285 -0.905 1.414  -0.886 H032 A1AWY 9  
A1AWY H1   H4  H  0 1 N N N N N N 31.229 -22.541 4.164 -4.348 0.508  -0.003 H1   A1AWY 10 
# 
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 
A1AWY C02 O01  DOUB N N 1 
A1AWY C03 C02  SING N N 2 
A1AWY C04 C03  SING N N 3 
A1AWY O05 C04  DOUB N N 4 
A1AWY O06 C04  SING N N 5 
A1AWY C02 BR1  SING N N 6 
A1AWY C03 H031 SING N N 7 
A1AWY C03 H032 SING N N 8 
A1AWY O06 H1   SING N N 9 
# 
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 
A1AWY SMILES           ACDLabs              12.01 "BrC(=O)CC(=O)O"                                
A1AWY InChI            InChI                1.06  "InChI=1S/C3H3BrO3/c4-2(5)1-3(6)7/h1H2,(H,6,7)" 
A1AWY InChIKey         InChI                1.06  RSZXDOPLBKMETA-UHFFFAOYSA-N                     
A1AWY SMILES_CANONICAL CACTVS               3.385 "OC(=O)CC(Br)=O"                                
A1AWY SMILES           CACTVS               3.385 "OC(=O)CC(Br)=O"                                
A1AWY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(C(=O)O)C(=O)Br"                              
A1AWY SMILES           "OpenEye OEToolkits" 2.0.7 "C(C(=O)O)C(=O)Br"                              
# 
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 
A1AWY "SYSTEMATIC NAME" ACDLabs              12.01 "3-bromo-3-oxopropanoic acid"               
A1AWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-bromanyl-3-oxidanylidene-propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AWY "Create component" 2024-07-10 RCSB 
A1AWY "Modify PCM"       2024-09-27 PDBE 
A1AWY "Initial release"  2025-03-05 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AWY 
_pdbx_chem_comp_pcm.modified_residue_id                PRO 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C02 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   N 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
