data_DG2
# 
_chem_comp.id                                    DG2 
_chem_comp.name                                  "2,3-DIPHOSPHOGLYCERIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H8 O10 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        266.037 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DG2 
_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        1B86 
_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 
DG2 C3  C3  C 0 1 N N R -14.779 6.631  19.514 0.627  0.401  0.710  C3  DG2 1  
DG2 C4  C4  C 0 1 N N N -15.534 5.334  19.740 0.083  0.720  -0.684 C4  DG2 2  
DG2 O2  O2  O 0 1 N N N -15.060 7.977  19.582 -0.174 -0.616 1.312  O2  DG2 3  
DG2 O5  O5  O 0 1 N N N -15.891 4.127  19.755 0.123  -0.457 -1.491 O5  DG2 4  
DG2 O7  O7  O 0 1 N N N -12.482 6.579  20.228 2.987  0.714  0.056  O7  DG2 5  
DG2 O8  O8  O 0 1 N N N -12.810 6.006  18.153 2.347  -1.183 0.990  O8  DG2 6  
DG2 O9  O9  O 0 1 N N N -14.786 10.135 18.192 -1.706 -1.087 3.397  O9  DG2 7  
DG2 O10 O10 O 0 1 N N N -14.352 8.082  16.971 0.412  0.450  3.643  O10 DG2 8  
DG2 O11 O11 O 0 1 N N N -12.863 8.651  18.949 -1.607 1.196  2.327  O11 DG2 9  
DG2 P1  P1  P 0 1 N N N -14.172 8.680  18.447 -0.786 0.011  2.662  P1  DG2 10 
DG2 C7  C7  C 0 1 N N N -13.288 6.410  19.318 2.050  -0.080 0.596  C7  DG2 11 
DG2 P6  P6  P 0 1 N N N -15.283 2.690  20.176 -0.459 -0.051 -2.936 P6  DG2 12 
DG2 O15 O15 O 0 1 N N N -14.232 2.965  21.060 0.379  1.016  -3.524 O15 DG2 13 
DG2 O14 O14 O 0 1 N N N -14.845 2.445  18.658 -0.443 -1.339 -3.902 O14 DG2 14 
DG2 O13 O13 O 0 1 N N N -16.104 1.351  20.476 -1.970 0.479  -2.775 O13 DG2 15 
DG2 H3  H3  H 0 1 N N N -15.857 6.717  19.246 0.596  1.300  1.326  H3  DG2 16 
DG2 H41 1H4 H 0 1 N N N -15.596 5.458  20.846 -0.945 1.069  -0.601 H41 DG2 17 
DG2 H42 2H4 H 0 1 N N N -16.481 5.701  19.280 0.695  1.497  -1.143 H42 DG2 18 
DG2 H7  H7  H 0 1 N N N -11.550 6.440  20.105 3.900  0.404  -0.016 H7  DG2 19 
DG2 H9  H9  H 0 1 N N N -14.259 10.551 17.519 -2.052 -0.671 4.198  H9  DG2 20 
DG2 H10 H10 H 0 1 N N N -13.825 8.498  16.298 0.921  -0.349 3.836  H10 DG2 21 
DG2 H14 H14 H 0 1 N N N -14.487 1.600  18.905 -0.799 -1.053 -4.755 H14 DG2 22 
DG2 H13 H13 H 0 1 N N N -15.746 0.506  20.723 -2.481 -0.245 -2.390 H13 DG2 23 
# 
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 
DG2 C3  C4  SING N N 1  
DG2 C3  O2  SING N N 2  
DG2 C3  C7  SING N N 3  
DG2 C3  H3  SING N N 4  
DG2 C4  O5  SING N N 5  
DG2 C4  H41 SING N N 6  
DG2 C4  H42 SING N N 7  
DG2 O2  P1  SING N N 8  
DG2 O5  P6  SING N N 9  
DG2 O7  C7  SING N N 10 
DG2 O7  H7  SING N N 11 
DG2 O8  C7  DOUB N N 12 
DG2 O9  P1  SING N N 13 
DG2 O9  H9  SING N N 14 
DG2 O10 P1  SING N N 15 
DG2 O10 H10 SING N N 16 
DG2 O11 P1  DOUB N N 17 
DG2 P6  O15 DOUB N N 18 
DG2 P6  O14 SING N N 19 
DG2 P6  O13 SING N N 20 
DG2 O14 H14 SING N N 21 
DG2 O13 H13 SING N N 22 
# 
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 
DG2 SMILES           ACDLabs              10.04 O=P(O)(OCC(OP(=O)(O)O)C(=O)O)O                                                                                        
DG2 InChI            InChI                1.02b InChI=1/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1/f/h4,6-7,9-10H 
DG2 InChIKey         InChI                1.02b XOHUEYCVLUUEJJ-KHPMLJGWDK                                                                                             
DG2 SMILES_CANONICAL CACTVS               3.341 OC(=O)[C@@H](CO[P](O)(O)=O)O[P](O)(O)=O                                                                               
DG2 SMILES           CACTVS               3.341 OC(=O)[CH](CO[P](O)(O)=O)O[P](O)(O)=O                                                                                 
DG2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O                                                                                      
DG2 SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(=O)O)OP(=O)(O)O)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 
DG2 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2,3-bis(phosphonooxy)propanoic acid" 
DG2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,3-diphosphonooxypropanoic acid"         
# 
