data_PHS
# 
_chem_comp.id                                    PHS 
_chem_comp.name                                  "PHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H3 O3 P" 
_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                    2011-06-04 
_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                        81.996 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PHS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1LKK 
_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 
PHS P    P    P 0 1 N N N 35.061 -1.370 -1.524 0.758  -2.099 0.382  P    PHS 1 
PHS O1P  O1P  O 0 1 N N N 35.539 -1.827 -2.886 -0.305 -2.818 -0.403 O1P  PHS 2 
PHS O2P  O2P  O 0 1 N N N 34.378 -2.445 -0.720 0.432  -2.060 1.973  O2P  PHS 3 
PHS O3P  O3P  O 0 1 N N N 36.153 -0.594 -0.760 0.834  -0.514 0.037  O3P  PHS 4 
PHS HO2P PHO2 H 0 0 N N N 34.078 -2.158 0.134  1.180  -2.055 2.608  HO2P PHS 5 
PHS HO3P PHO3 H 0 0 N N N 35.853 -0.307 0.094  0.000  0.000  0.000  HO3P PHS 6 
PHS HP1  HP1  H 0 1 N Y N 34.019 -0.434 -1.761 2.110  -2.501 0.348  HP1  PHS 7 
# 
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 
PHS P   O1P  DOUB N N 1 
PHS P   O2P  SING N N 2 
PHS P   O3P  SING N N 3 
PHS O2P HO2P SING N N 4 
PHS O3P HO3P SING N N 5 
PHS HP1 P    SING N N 6 
# 
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 
PHS SMILES           ACDLabs              10.04 "O=P(O)O"                                
PHS SMILES_CANONICAL CACTVS               3.341 "O[PH](O)=O"                             
PHS SMILES           CACTVS               3.341 "O[PH](O)=O"                             
PHS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "OP(=O)O"                                
PHS SMILES           "OpenEye OEToolkits" 1.5.0 "OP(=O)O"                                
PHS InChI            InChI                1.03  "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)" 
PHS InChIKey         InChI                1.03  ABLZXFCXXLZCGV-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 
PHS "SYSTEMATIC NAME" ACDLabs              10.04 "phosphonic acid" 
PHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phosphonic 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 
PHS "Create component"  1999-07-08 EBI  
PHS "Modify descriptor" 2011-06-04 RCSB 
# 
