data_PO4
# 
_chem_comp.id                                    PO4 
_chem_comp.name                                  "PHOSPHATE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "O4 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                    2008-12-05 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         IPS 
_chem_comp.formula_weight                        94.971 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PO4 
_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        1IXG 
_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 
PO4 P  P  P 0  1 N N N 29.995 23.516 13.249 0.000  0.000  0.000  P  PO4 1 
PO4 O1 O1 O 0  1 N N N 31.092 22.988 14.164 0.000  -1.288 -0.911 O1 PO4 2 
PO4 O2 O2 O -1 1 N N N 30.404 24.896 12.647 0.000  1.288  -0.911 O2 PO4 3 
PO4 O3 O3 O -1 1 N N N 29.646 22.518 12.126 -1.288 0.000  0.911  O3 PO4 4 
PO4 O4 O4 O -1 1 N N N 28.727 23.744 14.161 1.288  0.000  0.911  O4 PO4 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 
PO4 P O1 DOUB N N 1 
PO4 P O2 SING N N 2 
PO4 P O3 SING N N 3 
PO4 P O4 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 
PO4 SMILES           ACDLabs              10.04 [O-]P([O-])([O-])=O                                 
PO4 InChI            InChI                1.02b InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3/fO4P/q-3 
PO4 InChIKey         InChI                1.02b NBIIXXVUZAFLBC-YSFZSANRCK                           
PO4 SMILES_CANONICAL CACTVS               3.341 [O-][P]([O-])([O-])=O                               
PO4 SMILES           CACTVS               3.341 [O-][P]([O-])([O-])=O                               
PO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [O-]P(=O)([O-])[O-]                                 
PO4 SMILES           "OpenEye OEToolkits" 1.5.0 [O-]P(=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 
PO4 "SYSTEMATIC NAME" ACDLabs              10.04 phosphate 
PO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 phosphate 
# 
