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 2011-06-04 _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 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" DED InChI InChI 1.03 "InChI=1S/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)" DED InChIKey InChI 1.03 QGKJQRINUQGSJM-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DED "Create component" 2002-12-30 RCSB DED "Modify descriptor" 2011-06-04 RCSB #