data_202
# 
_chem_comp.id                                    202 
_chem_comp.name                                  "BROMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Br H O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        128.910 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     202 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2D6B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
202 BR BR BR 0 0 N N N 14.711 9.461  34.123 -0.035 -0.001 -0.005 BR 202 1 
202 O1 O1 O  0 1 N N N 16.215 9.454  33.823 1.719  -0.139 -0.044 O1 202 2 
202 O2 O2 O  0 1 N N N 14.258 10.783 33.351 -0.728 1.452  0.004  O2 202 3 
202 O3 O3 O  0 1 N N N 14.716 9.758  35.669 -0.946 -1.328 0.020  O3 202 4 
202 H1 H1 H  0 1 N N N 16.485 8.667  34.282 2.052  0.304  0.749  H1 202 5 
# 
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 
202 BR O1 SING N N 1 
202 BR O2 DOUB N N 2 
202 BR O3 DOUB N N 3 
202 O1 H1 SING N N 4 
# 
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 
202 SMILES           ACDLabs              10.04 O=Br(=O)O                               
202 InChI            InChI                1.02b InChI=1/BrHO3/c2-1(3)4/h(H,2,3,4)/f/h2H 
202 InChIKey         InChI                1.02b SXDBWCPKPHAZSM-QEZKKOIZCW               
202 SMILES_CANONICAL CACTVS               3.341 O[Br](=O)=O                             
202 SMILES           CACTVS               3.341 O[Br](=O)=O                             
202 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 OBr(=O)=O                               
202 SMILES           "OpenEye OEToolkits" 1.5.0 OBr(=O)=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 
202 "SYSTEMATIC NAME" ACDLabs              10.04 "bromic acid" 
202 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "bromic acid" 
# 
