data_IPS
# 
_chem_comp.id                                    IPS 
_chem_comp.name                                  "INORGANIC PHOSPHATE GROUP" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H O4 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                   OBS 
_chem_comp.pdbx_replaced_by                      PO4 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        95.979 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IPS 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
IPS P   P   P 0  1 N N N 17.792 45.642 1.931 -0.029 -0.001 0.000  P   IPS 1 
IPS O1  O1  O 0  1 N N N 17.737 47.012 2.719 -0.301 0.861  -1.279 O1  IPS 2 
IPS O2  O2  O -1 1 N N N 17.590 44.382 2.732 1.505  -0.492 0.000  O2  IPS 3 
IPS O3  O3  O -1 1 N N N 16.517 45.848 1.064 -0.976 -1.249 0.000  O3  IPS 4 
IPS O4  O4  O 0  1 N N N 19.077 45.726 1.125 -0.301 0.862  1.279  O4  IPS 5 
IPS HO4 HO4 H 0  1 N N N 19.110 44.903 0.651 ?      ?      ?      HO4 IPS 6 
# 
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 
IPS P  O1  DOUB N N 1 
IPS P  O2  SING N N 2 
IPS P  O3  SING N N 3 
IPS P  O4  SING N N 4 
IPS O4 HO4 SING N N 5 
# 
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 
IPS SMILES           ACDLabs              10.04 [O-]P([O-])(=O)O                                         
IPS InChI            InChI                1.02b InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2/fHO4P/h1H/q-2 
IPS InChIKey         InChI                1.02b NBIIXXVUZAFLBC-CCWBEWRDCN                                
IPS SMILES_CANONICAL CACTVS               3.341 O[P]([O-])([O-])=O                                       
IPS SMILES           CACTVS               3.341 O[P]([O-])([O-])=O                                       
IPS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 OP(=O)([O-])[O-]                                         
IPS SMILES           "OpenEye OEToolkits" 1.5.0 OP(=O)([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 
IPS "SYSTEMATIC NAME" ACDLabs              10.04 "hydrogen phosphate" 
IPS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "hydrogen phosphate" 
# 
