data_P22 # _chem_comp.id P22 _chem_comp.name "ETHYL DIHYDROGEN DIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H8 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-01 _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 206.028 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P22 _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 1T9B _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 P22 C6 C6 C 0 1 N N N 26.337 36.099 132.409 4.434 0.561 -0.276 C6 P22 1 P22 C7 C7 C 0 1 N N N 26.615 37.142 131.328 3.092 0.061 0.264 C7 P22 2 P22 O7 O7 O 0 1 N N N 27.290 38.148 130.848 2.056 0.378 -0.667 O7 P22 3 P22 PA PA P 0 1 N N S 27.670 39.380 131.456 0.680 -0.174 -0.038 PA P22 4 P22 O1A O1A O 0 1 N N N 28.409 40.182 130.553 0.739 -1.780 0.054 O1A P22 5 P22 O2A O2A O 0 1 N N N 26.468 40.103 131.913 0.496 0.392 1.318 O2A P22 6 P22 O3A O3A O 0 1 N N N 28.539 39.037 132.785 -0.553 0.266 -0.975 O3A P22 7 P22 PB PB P 0 1 N N N 29.932 38.282 133.013 -1.881 0.172 -0.070 PB P22 8 P22 O1B O1B O 0 1 N N N 29.519 36.896 133.391 -3.083 0.958 -0.798 O1B P22 9 P22 O2B O2B O 0 1 N N N 30.554 39.161 134.041 -1.622 0.783 1.253 O2B P22 10 P22 O3B O3B O 0 1 N N N 30.705 38.336 131.756 -2.291 -1.373 0.124 O3B P22 11 P22 H61 1H6 H 0 1 N N N 26.228 36.792 133.275 5.224 0.318 0.434 H61 P22 12 P22 H62 2H6 H 0 1 N N N 25.759 35.238 132.820 4.643 0.079 -1.232 H62 P22 13 P22 H63 3H6 H 0 1 N N N 27.355 35.647 132.460 4.389 1.641 -0.416 H63 P22 14 P22 H71 1H7 H 0 1 N N N 25.597 37.594 131.277 3.137 -1.019 0.404 H71 P22 15 P22 H72 2H7 H 0 1 N N N 26.724 36.449 130.462 2.883 0.543 1.219 H72 P22 16 P22 H1A H1A H 0 1 N N N 28.662 41.003 130.958 0.859 -2.107 -0.848 H1A P22 17 P22 H1B H1B H 0 1 N N N 30.346 36.448 133.526 -3.858 0.878 -0.225 H1B P22 18 P22 H3B H3B H 0 1 N N N 31.532 37.888 131.891 -2.451 -1.732 -0.760 H3B P22 19 # 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 P22 C6 C7 SING N N 1 P22 C6 H61 SING N N 2 P22 C6 H62 SING N N 3 P22 C6 H63 SING N N 4 P22 C7 O7 SING N N 5 P22 C7 H71 SING N N 6 P22 C7 H72 SING N N 7 P22 O7 PA SING N N 8 P22 PA O1A SING N N 9 P22 PA O2A DOUB N N 10 P22 PA O3A SING N N 11 P22 O1A H1A SING N N 12 P22 O3A PB SING N N 13 P22 PB O1B SING N N 14 P22 PB O2B DOUB N N 15 P22 PB O3B SING N N 16 P22 O1B H1B SING N N 17 P22 O3B H3B SING N N 18 # 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 P22 SMILES ACDLabs 10.04 "O=P(OP(=O)(O)OCC)(O)O" P22 SMILES_CANONICAL CACTVS 3.341 "CCO[P@@](O)(=O)O[P](O)(O)=O" P22 SMILES CACTVS 3.341 "CCO[P](O)(=O)O[P](O)(O)=O" P22 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCO[P@](=O)(O)OP(=O)(O)O" P22 SMILES "OpenEye OEToolkits" 1.5.0 "CCOP(=O)(O)OP(=O)(O)O" P22 InChI InChI 1.03 "InChI=1S/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)" P22 InChIKey InChI 1.03 OJDJHGIXNZPZFD-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 P22 "SYSTEMATIC NAME" ACDLabs 10.04 "ethyl trihydrogen diphosphate" P22 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 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 P22 "Create component" 2004-07-01 RCSB P22 "Modify descriptor" 2011-06-04 RCSB #