data_P2A
# 
_chem_comp.id                                    P2A 
_chem_comp.name                                  1,2-DIETHANOYL-SN-GLYCERO-3-PHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-14 
_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                        256.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P2A 
_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        1TAI 
_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 
P2A O1  O1  O 0 1 N N N 13.233 28.690 11.512 -3.432 0.585  1.455  O1  P2A 1  
P2A O2  O2  O 0 1 N N N 11.815 29.993 9.936  -3.573 1.705  -0.802 O2  P2A 2  
P2A P1  P1  P 0 1 N N N 12.062 28.610 10.535 -3.378 0.323  0.000  P1  P2A 3  
P2A O3  O3  O 0 1 N N N 10.806 28.154 11.287 -4.553 -0.702 -0.404 O3  P2A 4  
P2A O4  O4  O 0 1 N N N 12.383 27.610 9.411  -1.951 -0.321 -0.378 O4  P2A 5  
P2A C1  C1  C 0 1 N N N 12.631 26.282 9.954  -0.952 0.577  0.109  C1  P2A 6  
P2A C2  C2  C 0 1 N N R 13.051 25.336 8.823  0.436  0.021  -0.219 C2  P2A 7  
P2A C3  C3  C 0 1 N N N 13.383 23.936 9.346  1.502  1.039  0.190  C3  P2A 8  
P2A O5  O5  O 0 1 N N N 14.293 23.309 8.414  2.809  0.565  -0.227 O5  P2A 9  
P2A C4  C4  C 0 1 N N N 14.512 21.897 8.693  3.903  1.300  0.027  C4  P2A 10 
P2A O6  O6  O 0 1 N N N 15.610 21.474 9.103  3.800  2.357  0.605  O6  P2A 11 
P2A C5  C5  C 0 1 N N N 13.307 20.983 8.443  5.260  0.808  -0.406 C5  P2A 12 
P2A O7  O7  O 0 1 N N N 12.035 25.354 7.755  0.645  -1.218 0.508  O7  P2A 13 
P2A C6  C6  C 0 1 N N N 12.284 26.156 6.531  1.434  -2.173 -0.008 C6  P2A 14 
P2A O8  O8  O 0 1 N N N 11.458 26.191 5.595  1.970  -2.002 -1.077 O8  P2A 15 
P2A C7  C7  C 0 1 N N N 13.570 26.969 6.464  1.652  -3.460 0.747  C7  P2A 16 
P2A HO2 HO2 H 0 1 N N N 11.087 29.943 9.328  -3.532 1.490  -1.744 HO2 P2A 17 
P2A H1  H1  H 0 1 N N N 10.045 28.962 11.278 -5.388 -0.279 -0.162 H1  P2A 18 
P2A H2  H2  H 0 1 N N N 13.407 26.346 10.746 -1.054 0.684  1.189  H2  P2A 19 
P2A H3  H3  H 0 1 N N N 11.719 25.920 10.474 -1.075 1.550  -0.366 H3  P2A 20 
P2A H4  H4  H 0 1 N N N 13.969 25.698 8.337  0.507  -0.169 -1.290 H4  P2A 21 
P2A H5  H5  H 0 1 N N N 12.475 23.308 9.463  1.490  1.163  1.273  H5  P2A 22 
P2A H6  H6  H 0 1 N N N 13.844 23.967 10.355 1.293  1.997  -0.287 H6  P2A 23 
P2A H7  H7  H 0 1 N N N 13.640 20.036 7.968  6.020  1.533  -0.115 H7  P2A 24 
P2A H8  H8  H 0 1 N N N 12.804 20.747 9.403  5.469  -0.149 0.071  H8  P2A 25 
P2A H9  H9  H 0 1 N N N 12.581 21.487 7.770  5.272  0.684  -1.489 H9  P2A 26 
P2A H10 H10 H 0 1 N N N 13.663 27.607 7.367  1.092  -3.432 1.682  H10 P2A 27 
P2A H11 H11 H 0 1 N N N 13.562 27.617 5.564  1.306  -4.298 0.142  H11 P2A 28 
P2A H12 H12 H 0 1 N N N 14.446 26.290 6.412  2.713  -3.580 0.962  H12 P2A 29 
# 
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 
P2A O1 P1  DOUB N N 1  
P2A O2 P1  SING N N 2  
P2A O2 HO2 SING N N 3  
P2A P1 O3  SING N N 4  
P2A P1 O4  SING N N 5  
P2A O3 H1  SING N N 6  
P2A O4 C1  SING N N 7  
P2A C1 C2  SING N N 8  
P2A C1 H2  SING N N 9  
P2A C1 H3  SING N N 10 
P2A C2 C3  SING N N 11 
P2A C2 O7  SING N N 12 
P2A C2 H4  SING N N 13 
P2A C3 O5  SING N N 14 
P2A C3 H5  SING N N 15 
P2A C3 H6  SING N N 16 
P2A O5 C4  SING N N 17 
P2A C4 O6  DOUB N N 18 
P2A C4 C5  SING N N 19 
P2A C5 H7  SING N N 20 
P2A C5 H8  SING N N 21 
P2A C5 H9  SING N N 22 
P2A O7 C6  SING N N 23 
P2A C6 O8  DOUB N N 24 
P2A C6 C7  SING N N 25 
P2A C7 H10 SING N N 26 
P2A C7 H11 SING N N 27 
P2A C7 H12 SING N N 28 
# 
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 
P2A SMILES           ACDLabs              10.04 O=P(O)(OCC(OC(=O)C)COC(=O)C)O                                                                              
P2A InChI            InChI                1.02b InChI=1/C7H13O8P/c1-5(8)13-3-7(15-6(2)9)4-14-16(10,11)12/h7H,3-4H2,1-2H3,(H2,10,11,12)/t7-/m1/s1/f/h10-11H 
P2A InChIKey         InChI                1.02b GYIRJTRGVDOQDH-BGZZCPTDDY                                                                                  
P2A SMILES_CANONICAL CACTVS               3.341 CC(=O)OC[C@H](CO[P](O)(O)=O)OC(C)=O                                                                        
P2A SMILES           CACTVS               3.341 CC(=O)OC[CH](CO[P](O)(O)=O)OC(C)=O                                                                         
P2A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)C                                                                          
P2A SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)OCC(COP(=O)(O)O)OC(=O)C                                                                              
# 
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 
P2A "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-(phosphonooxy)propane-1,2-diyl diacetate"         
P2A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-acetyloxy-3-phosphonooxy-propan-2-yl] ethanoate" 
# 
