data_FPO
# 
_chem_comp.id                                    FPO 
_chem_comp.name                                  "FLUORO-PHOSPHITE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "F O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -2 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        97.970 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FPO 
_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        2SKC 
_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 
FPO P  P  P 0  1 N N N 28.100 24.789 24.333 0.068  0.000  0.000  P  FPO 1 
FPO O1 O1 O 0  1 N N N 28.074 26.123 25.079 0.590  -1.477 -0.001 O1 FPO 2 
FPO O2 O2 O -1 1 N N N 29.109 24.629 23.224 0.590  0.737  1.280  O2 FPO 3 
FPO O3 O3 O -1 1 N N N 26.749 24.288 23.971 0.590  0.740  -1.279 O3 FPO 4 
FPO F  F  F 0  1 N N N 28.634 23.764 25.403 -1.602 0.000  0.000  F  FPO 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 
FPO P O1 DOUB N N 1 
FPO P O2 SING N N 2 
FPO P O3 SING N N 3 
FPO P F  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 
FPO SMILES           ACDLabs              10.04 [O-]P([O-])(F)=O                                    
FPO InChI            InChI                1.02b InChI=1/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)/p-2/fFO3P/q-2 
FPO InChIKey         InChI                1.02b DWYMPOCYEZONEA-RZHIMYDOCV                           
FPO SMILES_CANONICAL CACTVS               3.341 [O-][P]([O-])(F)=O                                  
FPO SMILES           CACTVS               3.341 [O-][P]([O-])(F)=O                                  
FPO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [O-]P(=O)([O-])F                                    
FPO SMILES           "OpenEye OEToolkits" 1.5.0 [O-]P(=O)([O-])F                                    
# 
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 
FPO "SYSTEMATIC NAME" ACDLabs              10.04 fluorophosphate                
FPO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 fluoro-dioxido-oxo-phosphorane 
# 
