data_PPR
# 
_chem_comp.id                                    PPR 
_chem_comp.name                                  PHOSPHONOPYRUVATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H5 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-11-14 
_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                        168.042 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PPR 
_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        1KC7 
_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 
PPR C1     C1     C 0 1 N N N 12.214 8.400 4.227 0.246  -0.013 2.491  C1     PPR 1  
PPR O1     O1     O 0 1 N N N 12.838 8.897 3.210 1.421  -0.073 2.784  O1     PPR 2  
PPR "O2'"  "O2'"  O 0 1 N N N 10.997 8.470 4.336 -0.687 0.022  3.460  "O2'"  PPR 3  
PPR C2     C2     C 0 1 N N N 13.099 7.716 5.269 -0.163 0.020  1.058  C2     PPR 4  
PPR C3     C3     C 0 1 N N N 14.439 7.500 5.277 0.882  -0.019 -0.025 C3     PPR 5  
PPR O2     O2     O 0 1 N N N 12.433 7.248 6.302 -1.334 0.079  0.767  O2     PPR 6  
PPR P      P      P 0 1 N N N 14.598 5.608 4.798 0.069  0.035  -1.656 P      PPR 7  
PPR O1P    O1P    O 0 1 N N N 15.986 5.437 4.114 -0.716 1.284  -1.774 O1P    PPR 8  
PPR O2P    O2P    O 0 1 N N N 13.477 5.369 3.905 1.186  -0.007 -2.814 O2P    PPR 9  
PPR O3P    O3P    O 0 1 N N N 14.594 4.822 6.046 -0.912 -1.232 -1.809 O3P    PPR 10 
PPR "H2'O" "OH2'" H 0 0 N N N 10.538 8.105 5.084 -0.421 0.000  4.389  "H2'O" PPR 11 
PPR H31    1H3    H 0 1 N N N 14.947 7.780 6.229 1.546  0.838  0.078  H31    PPR 12 
PPR H32    2H3    H 0 1 N N N 15.023 8.192 4.626 1.460  -0.939 0.061  H32    PPR 13 
PPR H2P    H2P    H 0 1 N N N 13.554 4.451 3.673 0.715  0.023  -3.658 H2P    PPR 14 
PPR H3P    H3P    H 0 1 N N N 14.671 3.904 5.814 -0.362 -2.023 -1.727 H3P    PPR 15 
# 
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 
PPR C1    O1     DOUB N N 1  
PPR C1    "O2'"  SING N N 2  
PPR C1    C2     SING N N 3  
PPR "O2'" "H2'O" SING N N 4  
PPR C2    C3     SING N N 5  
PPR C2    O2     DOUB N N 6  
PPR C3    P      SING N N 7  
PPR C3    H31    SING N N 8  
PPR C3    H32    SING N N 9  
PPR P     O1P    DOUB N N 10 
PPR P     O2P    SING N N 11 
PPR P     O3P    SING N N 12 
PPR O2P   H2P    SING N N 13 
PPR O3P   H3P    SING N N 14 
# 
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 
PPR SMILES           ACDLabs              10.04 O=C(O)C(=O)CP(=O)(O)O                                                  
PPR InChI            InChI                1.02b InChI=1/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H 
PPR InChIKey         InChI                1.02b CHDDAVCOAOFSLD-JYGMYEITCO                                              
PPR SMILES_CANONICAL CACTVS               3.341 OC(=O)C(=O)C[P](O)(O)=O                                                
PPR SMILES           CACTVS               3.341 OC(=O)C(=O)C[P](O)(O)=O                                                
PPR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)C(=O)O)P(=O)(O)O                                                
PPR SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)C(=O)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 
PPR "SYSTEMATIC NAME" ACDLabs              10.04 "2-oxo-3-phosphonopropanoic acid"  
PPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-oxo-3-phosphono-propanoic acid" 
# 
