data_2PO
# 
_chem_comp.id                                    2PO 
_chem_comp.name                                  PHOSPHONATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "H O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -2 
_chem_comp.pdbx_initial_date                     2003-05-08 
_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                        79.980 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2PO 
_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        ? 
_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 
2PO P   P   P 0  1 N N N 51.657 -1.921 29.926 -0.972 1.143 0.280  P   2PO 1 
2PO O1P O1P O -1 1 N N N 51.904 -2.365 31.328 0.000  0.000 -0.000 O1P 2PO 2 
2PO O2P O2P O -1 1 N N N 50.731 -0.785 29.665 -2.066 0.790 1.284  O2P 2PO 3 
2PO O3P O3P O 0  1 N N N 51.092 -3.210 29.178 -1.489 1.835 -0.979 O3P 2PO 4 
2PO HP  HP  H 0  1 N N N 52.897 -1.396 29.474 -0.193 2.122 0.931  HP  2PO 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 
2PO P O1P SING N N 1 
2PO P O2P SING N N 2 
2PO P O3P DOUB N N 3 
2PO P HP  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 
2PO SMILES           ACDLabs              10.04 "[O-]P([O-])=O"                              
2PO SMILES_CANONICAL CACTVS               3.341 "[O-][PH]([O-])=O"                           
2PO SMILES           CACTVS               3.341 "[O-][PH]([O-])=O"                           
2PO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-]P(=O)[O-]"                              
2PO SMILES           "OpenEye OEToolkits" 1.5.0 "[O-]P(=O)[O-]"                              
2PO InChI            InChI                1.03  "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2" 
2PO InChIKey         InChI                1.03  ABLZXFCXXLZCGV-UHFFFAOYSA-L                  
# 
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 
2PO "SYSTEMATIC NAME" ACDLabs 10.04 phosphonate 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2PO "Create component"  2003-05-08 RCSB 
2PO "Modify descriptor" 2011-06-04 RCSB 
# 
