data_DED
# 
_chem_comp.id                                    DED 
_chem_comp.name                                  2-DIMETHYLAMINO-ETHYL-DIPHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H13 N O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-12-30 
_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                        249.096 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DED 
_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        1NFS 
_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 
DED O1   O1   O 0 1 N N N 11.084 2.494  10.328 0.944  -1.169 -3.893 O1   DED 1  
DED O2   O2   O 0 1 N N N 10.723 2.289  12.621 1.054  1.071  -2.736 O2   DED 2  
DED O3   O3   O 0 1 N N N 8.857  2.093  11.106 -1.237 0.103  -3.163 O3   DED 3  
DED P4   P4   P 0 1 N N N 10.196 2.764  11.282 0.297  -0.199 -2.782 P4   DED 4  
DED O5   O5   O 0 1 N N N 9.923  4.267  11.444 0.361  -0.915 -1.341 O5   DED 5  
DED O6   O6   O 0 1 N N N 11.608 5.916  11.815 -1.700 0.378  -0.673 O6   DED 6  
DED O7   O7   O 0 1 N N N 11.547 3.889  13.184 0.534  1.481  -0.276 O7   DED 7  
DED P8   P8   P 0 1 N N R 10.844 4.996  12.435 -0.298 0.104  -0.285 P8   DED 8  
DED O9   O9   O 0 1 N N N 9.930  5.696  13.422 -0.267 -0.550 1.184  O9   DED 9  
DED C10  C10  C 0 1 N N N 9.793  7.097  13.188 -0.863 0.397  2.072  C10  DED 10 
DED C11  C11  C 0 1 N N N 8.641  7.654  14.059 -0.865 -0.166 3.494  C11  DED 11 
DED N12  N12  N 0 1 N N N 8.885  9.093  14.248 0.518  -0.368 3.943  N12  DED 12 
DED C13  C13  C 0 1 N N N 9.149  9.388  15.660 1.048  0.957  4.286  C13  DED 13 
DED C14  C14  C 0 1 N N N 10.047 9.456  13.413 0.449  -1.132 5.196  C14  DED 14 
DED HO1  HO1  H 0 1 N N N 10.753 2.791  9.488  0.885  -0.703 -4.738 HO1  DED 15 
DED HO3  HO3  H 0 1 N N N 8.223  2.285  11.786 -1.694 -0.748 -3.182 HO3  DED 16 
DED HO7  HO7  H 0 1 N N N 12.116 4.339  13.796 1.440  1.259  -0.019 HO7  DED 17 
DED H101 1H10 H 0 0 N N N 10.749 7.647  13.350 -1.888 0.594  1.758  H101 DED 18 
DED H102 2H10 H 0 0 N N N 9.656  7.332  12.106 -0.292 1.325  2.050  H102 DED 19 
DED H111 1H11 H 0 0 N N N 7.632  7.435  13.636 -1.394 -1.120 3.506  H111 DED 20 
DED H112 2H11 H 0 0 N N N 8.518  7.103  15.021 -1.365 0.534  4.162  H112 DED 21 
DED H131 1H13 H 0 0 N N N 9.333  10.478 15.803 2.079  0.860  4.626  H131 DED 22 
DED H132 2H13 H 0 0 N N N 8.332  9.015  16.321 1.016  1.600  3.406  H132 DED 23 
DED H133 3H13 H 0 0 N N N 9.984  8.769  16.063 0.444  1.396  5.079  H133 DED 24 
DED H141 1H14 H 0 0 N N N 10.231 10.546 13.556 -0.019 -2.098 5.007  H141 DED 25 
DED H142 2H14 H 0 0 N N N 10.946 8.830  13.622 1.456  -1.286 5.583  H142 DED 26 
DED H143 3H14 H 0 0 N N N 9.919  9.172  12.342 -0.140 -0.578 5.926  H143 DED 27 
# 
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 
DED O1  P4   SING N N 1  
DED O1  HO1  SING N N 2  
DED O2  P4   DOUB N N 3  
DED O3  P4   SING N N 4  
DED O3  HO3  SING N N 5  
DED P4  O5   SING N N 6  
DED O5  P8   SING N N 7  
DED O6  P8   DOUB N N 8  
DED O7  P8   SING N N 9  
DED O7  HO7  SING N N 10 
DED P8  O9   SING N N 11 
DED O9  C10  SING N N 12 
DED C10 C11  SING N N 13 
DED C10 H101 SING N N 14 
DED C10 H102 SING N N 15 
DED C11 N12  SING N N 16 
DED C11 H111 SING N N 17 
DED C11 H112 SING N N 18 
DED N12 C13  SING N N 19 
DED N12 C14  SING N N 20 
DED C13 H131 SING N N 21 
DED C13 H132 SING N N 22 
DED C13 H133 SING N N 23 
DED C14 H141 SING N N 24 
DED C14 H142 SING N N 25 
DED C14 H143 SING N N 26 
# 
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 
DED SMILES           ACDLabs              10.04 O=P(OP(=O)(OCCN(C)C)O)(O)O                                                                     
DED InChI            InChI                1.02b InChI=1/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H 
DED InChIKey         InChI                1.02b QGKJQRINUQGSJM-BZTMKREHCS                                                                      
DED SMILES_CANONICAL CACTVS               3.341 CN(C)CCO[P@](O)(=O)O[P](O)(O)=O                                                                
DED SMILES           CACTVS               3.341 CN(C)CCO[P](O)(=O)O[P](O)(O)=O                                                                 
DED SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)CCO[P@@](=O)(O)OP(=O)(O)O                                                                 
DED SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)CCOP(=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 
DED "SYSTEMATIC NAME" ACDLabs              10.04 "2-(dimethylamino)ethyl trihydrogen diphosphate"    
DED "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-dimethylaminoethyl phosphono hydrogen phosphate" 
# 
