data_POA
# 
_chem_comp.id                                    POA 
_chem_comp.name                                  PHOSPHONOACETALDEHYDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H5 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-12 
_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                        124.032 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     POA 
_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        1M32 
_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 
POA C1  C1  C 0 1 N N N 36.288 94.241 19.402 0.308  -0.902 -0.810 C1  POA 1  
POA C2  C2  C 0 1 N N N 37.719 94.180 18.923 -0.382 -0.206 -1.954 C2  POA 2  
POA O2  O2  O 0 1 N N N 38.062 94.621 17.742 0.258  0.182  -2.900 O2  POA 3  
POA O1P O1P O 0 1 N N N 36.674 91.750 20.624 0.586  1.402  0.575  O1P POA 4  
POA O2P O2P O 0 1 N N N 35.163 91.827 18.620 0.774  -0.706 1.949  O2P POA 5  
POA O3P O3P O 0 1 N N N 34.359 92.748 20.828 -1.543 0.126  1.029  O3P POA 6  
POA P   P   P 0 1 N N N 35.599 92.580 19.887 0.035  0.037  0.727  P   POA 7  
POA H11 1H1 H 0 1 N N N 36.181 94.972 20.236 1.377  -0.962 -1.014 H11 POA 8  
POA H12 2H1 H 0 1 N N N 35.637 94.732 18.641 -0.097 -1.908 -0.698 H12 POA 9  
POA H2  H2  H 0 1 N N N 38.583 93.781 19.480 -1.451 -0.054 -1.927 H2  POA 10 
POA H2P H2P H 0 1 N N N 34.811 90.979 18.867 0.605  -0.178 2.741  H2P POA 11 
POA H3P H3P H 0 1 N N N 34.007 91.900 21.075 -1.861 -0.782 1.120  H3P POA 12 
# 
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 
POA C1  C2  SING N N 1  
POA C1  P   SING N N 2  
POA C1  H11 SING N N 3  
POA C1  H12 SING N N 4  
POA C2  O2  DOUB N N 5  
POA C2  H2  SING N N 6  
POA O1P P   DOUB N N 7  
POA O2P P   SING N N 8  
POA O2P H2P SING N N 9  
POA O3P P   SING N N 10 
POA O3P H3P SING N N 11 
# 
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 
POA SMILES           ACDLabs              10.04 O=CCP(=O)(O)O                                             
POA InChI            InChI                1.02b InChI=1/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/f/h4-5H 
POA InChIKey         InChI                1.02b YEMKIGUKNDOZEG-NUMVZRSTCF                                 
POA SMILES_CANONICAL CACTVS               3.341 O[P](O)(=O)CC=O                                           
POA SMILES           CACTVS               3.341 O[P](O)(=O)CC=O                                           
POA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C=O)P(=O)(O)O                                           
POA SMILES           "OpenEye OEToolkits" 1.5.0 C(C=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 
POA "SYSTEMATIC NAME" ACDLabs              10.04 "(2-oxoethyl)phosphonic acid" 
POA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-oxoethylphosphonic acid"   
# 
