data_2HP
# 
_chem_comp.id                                    2HP 
_chem_comp.name                                  "DIHYDROGENPHOSPHATE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H2 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_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                        96.987 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2HP 
_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        1A54 
_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 
2HP P   P   P 0  1 N N N 11.370 39.444 13.137 0.000  0.019  0.000  P   2HP 1 
2HP O1  O1  O 0  1 N N N 10.283 39.973 14.028 0.000  0.911  1.261  O1  2HP 2 
2HP O2  O2  O -1 1 N N N 10.973 38.112 12.545 1.315  -0.910 0.000  O2  2HP 3 
2HP O3  O3  O 0  1 N N N 11.757 40.433 12.097 -1.315 -0.910 0.000  O3  2HP 4 
2HP O4  O4  O 0  1 N N N 12.603 39.200 14.021 0.000  0.911  -1.261 O4  2HP 5 
2HP HO3 HO3 H 0  1 N N N 12.444 40.098 11.533 -2.077 -0.316 0.000  HO3 2HP 6 
2HP HO4 HO4 H 0  1 N N N 13.290 38.865 13.457 ?      ?      ?      HO4 2HP 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 
2HP P  O1  DOUB N N 1 
2HP P  O2  SING N N 2 
2HP P  O3  SING N N 3 
2HP P  O4  SING N N 4 
2HP O3 HO3 SING N N 5 
2HP O4 HO4 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 
2HP SMILES           ACDLabs              10.04 [O-]P(=O)(O)O                                               
2HP InChI            InChI                1.02b InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1/fH2O4P/h1-2H/q-1 
2HP InChIKey         InChI                1.02b NBIIXXVUZAFLBC-AYLILWAWCE                                   
2HP SMILES_CANONICAL CACTVS               3.341 O[P](O)([O-])=O                                             
2HP SMILES           CACTVS               3.341 O[P](O)([O-])=O                                             
2HP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 OP(=O)(O)[O-]                                               
2HP 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 
2HP "SYSTEMATIC NAME" ACDLabs              10.04 "dihydrogen phosphate" 
2HP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "dihydrogen phosphate" 
# 
