data_BXA
# 
_chem_comp.id                                    BXA 
_chem_comp.name                                  "bromoacetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H3 Br O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-07-21 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        138.948 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BXA 
_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        3NN7 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
BXA C1  C1  C  0 1 N N N N N N 36.565 42.348 -2.987 1.618  0.024  0.002  C1  BXA 1 
BXA O1  O1  O  0 1 N N N N N N 37.746 42.477 -3.608 1.393  1.211  0.001  O1  BXA 2 
BXA C2  C2  C  0 1 N N N N N N 36.607 42.734 -1.521 0.476  -0.959 0.002  C2  BXA 3 
BXA O2  O2  O  0 1 N N N N N N 35.669 41.673 -3.478 2.885  -0.419 -0.002 O2  BXA 4 
BXA BR2 BR2 BR 0 0 N N N N N N 37.689 44.300 -1.082 -1.230 0.019  -0.000 BR2 BXA 5 
BXA H2  H2  H  0 1 N N N N N N 35.575 42.950 -1.208 0.536  -1.586 -0.887 H2  BXA 6 
BXA H2A H2A H  0 1 N N N N N N 37.025 41.880 -0.968 0.535  -1.584 0.892  H2A BXA 7 
BXA HO2 HO2 H  0 1 N N N N N N 35.965 41.304 -4.302 3.584  0.249  -0.002 HO2 BXA 8 
# 
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 
BXA O1 C1  DOUB N N 1 
BXA O2 C1  SING N N 2 
BXA C1 C2  SING N N 3 
BXA C2 BR2 SING N N 4 
BXA C2 H2  SING N N 5 
BXA C2 H2A SING N N 6 
BXA O2 HO2 SING N N 7 
# 
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 
BXA SMILES           ACDLabs              12.01 "BrCC(=O)O"                                 
BXA SMILES_CANONICAL CACTVS               3.370 "OC(=O)CBr"                                 
BXA SMILES           CACTVS               3.370 "OC(=O)CBr"                                 
BXA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(C(=O)O)Br"                               
BXA SMILES           "OpenEye OEToolkits" 1.7.0 "C(C(=O)O)Br"                               
BXA InChI            InChI                1.03  "InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)" 
BXA InChIKey         InChI                1.03  KDPAWGWELVVRCH-UHFFFAOYSA-N                 
# 
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 
BXA "SYSTEMATIC NAME" ACDLabs              12.01 "bromoacetic acid"     
BXA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-bromoethanoic 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 
BXA "Create component"  2010-07-21 RCSB 
BXA "Modify descriptor" 2011-06-04 RCSB 
BXA "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            BXA 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_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   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
