data_FPA
# 
_chem_comp.id                                    FPA 
_chem_comp.name                                  "bromo(difluoro)acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H Br F2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2018-09-25 
_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                        174.929 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FPA 
_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        4EST 
_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 
FPA C1  C1  C  0 1 N N N -7.972 22.728 36.177 -0.436 0.542  0.000  C1  FPA 1 
FPA F1  F1  F  0 1 N N N -7.934 21.498 36.529 -0.617 1.329  -1.142 F1  FPA 2 
FPA F2  F2  F  0 1 N N N -8.672 22.581 35.132 -0.617 1.329  1.142  F2  FPA 3 
FPA C2  C2  C  0 1 N N N -6.766 22.956 35.389 -1.441 -0.582 0.000  C2  FPA 4 
FPA O1  O1  O  0 1 N N N -5.914 22.069 35.478 -1.063 -1.730 0.000  O1  FPA 5 
FPA O2  O2  O  0 1 N Y N -7.074 23.435 34.179 -2.754 -0.308 0.000  O2  FPA 6 
FPA BR1 BR1 BR 0 0 N Y N -8.368 23.927 37.597 1.383  -0.205 -0.000 BR1 FPA 7 
FPA H1  H1  H  0 1 N Y N -6.554 22.990 33.520 -3.360 -1.061 0.000  H1  FPA 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 
FPA C1 F1  SING N N 1 
FPA C1 F2  SING N N 2 
FPA C1 C2  SING N N 3 
FPA C1 BR1 SING N N 4 
FPA C2 O1  DOUB N N 5 
FPA C2 O2  SING N N 6 
FPA O2 H1  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 
FPA SMILES           ACDLabs              12.01 "C(F)(F)(C(=O)O)Br"                          
FPA InChI            InChI                1.03  "InChI=1S/C2HBrF2O2/c3-2(4,5)1(6)7/h(H,6,7)" 
FPA InChIKey         InChI                1.03  LZCMQBRCQWOSHZ-UHFFFAOYSA-N                  
FPA SMILES_CANONICAL CACTVS               3.385 "OC(=O)C(F)(F)Br"                            
FPA SMILES           CACTVS               3.385 "OC(=O)C(F)(F)Br"                            
FPA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(=O)(C(F)(F)Br)O"                          
FPA SMILES           "OpenEye OEToolkits" 1.7.6 "C(=O)(C(F)(F)Br)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 
FPA "SYSTEMATIC NAME" ACDLabs              12.01 "bromo(difluoro)acetic acid"                 
FPA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-bromanyl-2,2-bis(fluoranyl)ethanoic 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 
FPA "Create component"       1999-07-08 RCSB 
FPA "Modify descriptor"      2011-06-04 RCSB 
FPA "Modify one letter code" 2018-09-25 RCSB 
#