data_PO3
# 
_chem_comp.id                                    PO3 
_chem_comp.name                                  "PHOSPHITE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -3 
_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                        78.972 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PO3 
_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        1SHD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PO3 P  P  P -1 1 N N N 20.600 16.630 4.288 0.000  0.000  -0.500 P  PO3 1 
PO3 O1 O1 O 0  1 N N N 21.419 17.062 3.109 -1.207 0.568  0.322  O1 PO3 2 
PO3 O2 O2 O -1 1 N N N 21.059 15.356 4.954 1.095  0.761  0.322  O2 PO3 3 
PO3 O3 O3 O -1 1 N N N 20.235 17.738 5.241 0.112  -1.329 0.322  O3 PO3 4 
# 
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 
PO3 P O1 DOUB N N 1 
PO3 P O2 SING N N 2 
PO3 P O3 SING N N 3 
# 
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 
PO3 SMILES           ACDLabs              10.04 [O-][PH2-]([O-])=O        
PO3 InChI            InChI                1.02b InChI=1/O3P/c1-4(2)3/q-3  
PO3 InChIKey         InChI                1.02b AQSJGOWTSHOLKH-UHFFFAOYAK 
PO3 SMILES_CANONICAL CACTVS               3.341 [O-][P-]([O-])=O          
PO3 SMILES           CACTVS               3.341 [O-][P-]([O-])=O          
PO3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [O-][P-](=O)[O-]          
PO3 SMILES           "OpenEye OEToolkits" 1.5.0 [O-][P-](=O)[O-]          
# 
_pdbx_chem_comp_identifier.comp_id           PO3 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        dihydrido(dioxido)oxophosphate(1-) 
# 
