data_PAG
# 
_chem_comp.id                                    PAG 
_chem_comp.name                                  "2-PHOSPHO-D-GLYCERIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H7 O7 P" 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      2PG 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        186.057 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PAG 
_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        1ONE 
_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 
PAG C1    C1    C 0 1 N N N 46.995 -7.677  24.747 -0.731 0.054  -1.975 C1    PAG 1  
PAG O1    O1    O 0 1 N N N 47.967 -7.590  23.935 -1.627 0.855  -1.858 O1    PAG 2  
PAG "O2'" "O2'" O 0 1 N N N 47.159 -7.660  26.020 -0.651 -0.707 -3.077 "O2'" PAG 3  
PAG C2    C2    C 0 1 N N R 45.597 -8.138  24.185 0.297  -0.090 -0.883 C2    PAG 4  
PAG C3    C3    C 0 1 N N N 44.435 -7.753  25.196 1.685  0.219  -1.447 C3    PAG 5  
PAG O2    O2    O 0 1 N N N 45.337 -7.606  22.864 -0.000 0.821  0.175  O2    PAG 6  
PAG O3    O3    O 0 1 N N N 44.324 -6.317  25.514 2.661  0.082  -0.411 O3    PAG 7  
PAG P     P     P 0 1 N N N 45.133 -8.665  21.578 -0.238 -0.064 1.498  P     PAG 8  
PAG O1P   O1P   O 0 1 N N N 44.791 -7.837  20.287 0.987  -0.837 1.800  O1P   PAG 9  
PAG O2P   O2P   O 0 1 N N N 43.960 -9.474  22.020 -0.580 0.904  2.738  O2P   PAG 10 
PAG O3P   O3P   O 0 1 N N N 46.439 -9.500  21.372 -1.465 -1.076 1.254  O3P   PAG 11 
PAG HO2   HO2   H 0 1 N N N 46.431 -7.725  26.627 -1.311 -0.614 -3.778 HO2   PAG 12 
PAG H2    H2    H 0 1 N N N 45.626 -9.248  24.085 0.279  -1.110 -0.500 H2    PAG 13 
PAG H31   1H3   H 0 1 N N N 43.458 -8.138  24.820 1.703  1.239  -1.830 H31   PAG 14 
PAG H32   2H3   H 0 1 N N N 44.532 -8.346  26.135 1.913  -0.476 -2.255 H32   PAG 15 
PAG HO3   HO3   H 0 1 N N N 43.628 -6.086  26.119 3.519  0.285  -0.808 HO3   PAG 16 
PAG HOP2  2HOP  H 0 0 N N N 43.844 -10.073 21.292 -0.714 0.335  3.508  HOP2  PAG 17 
PAG HOP3  3HOP  H 0 0 N N N 46.323 -10.099 20.644 -2.241 -0.533 1.060  HOP3  PAG 18 
# 
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 
PAG C1    O1    DOUB N N 1  
PAG C1    "O2'" SING N N 2  
PAG C1    C2    SING N N 3  
PAG "O2'" HO2   SING N N 4  
PAG C2    C3    SING N N 5  
PAG C2    O2    SING N N 6  
PAG C2    H2    SING N N 7  
PAG C3    O3    SING N N 8  
PAG C3    H31   SING N N 9  
PAG C3    H32   SING N N 10 
PAG O2    P     SING N N 11 
PAG O3    HO3   SING N N 12 
PAG P     O1P   DOUB N N 13 
PAG P     O2P   SING N N 14 
PAG P     O3P   SING N N 15 
PAG O2P   HOP2  SING N N 16 
PAG O3P   HOP3  SING N N 17 
# 
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 
PAG SMILES           ACDLabs              10.04 O=P(O)(O)OC(C(=O)O)CO                                                                    
PAG InChI            InChI                1.02b InChI=1/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1/f/h5,7-8H 
PAG InChIKey         InChI                1.02b GXIURPTVHJPJLF-SFISFHFCDD                                                                
PAG SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O[P](O)(O)=O)C(O)=O                                                             
PAG SMILES           CACTVS               3.341 OC[CH](O[P](O)(O)=O)C(O)=O                                                               
PAG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H](C(=O)O)OP(=O)(O)O)O                                                              
PAG SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(=O)O)OP(=O)(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 
PAG "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-hydroxy-2-(phosphonooxy)propanoic acid" 
PAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-3-hydroxy-2-phosphonooxy-propanoic acid"  
# 
