data_DZZ # _chem_comp.id DZZ _chem_comp.name "O,O-DIMETHYL HYDROGEN THIOPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H7 O3 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "DIMETHYL THIOPHOSPHATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-12 _chem_comp.pdbx_modified_date 2020-06-17 _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 142.114 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZZ _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 ? _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 DZZ O4 O4 O 0 1 N N N 33.868 15.351 22.636 0.000 0.904 -1.516 O4 DZZ 1 DZZ P1 P1 P 0 1 N N N 32.394 14.991 21.713 0.000 0.289 -0.028 P1 DZZ 2 DZZ S1 S1 S 0 1 N N N 30.813 14.327 22.891 0.000 -1.572 -0.125 S1 DZZ 3 DZZ O2 O2 O 0 1 N N N 31.892 16.301 20.920 1.315 0.786 0.758 O2 DZZ 4 DZZ C1 C1 C 0 1 N N N 32.473 16.786 19.714 2.415 0.037 0.236 C1 DZZ 5 DZZ O1 O1 O 0 1 N N N 32.740 13.918 20.553 -1.315 0.785 0.758 O1 DZZ 6 DZZ C2 C2 C 0 1 N N N 34.024 13.295 20.551 -2.415 0.037 0.236 C2 DZZ 7 DZZ HO4 HO4 H 0 1 N N N 34.589 15.654 22.098 0.000 1.866 -1.421 HO4 DZZ 8 DZZ H11 1H1 H 0 1 N N N 32.125 17.692 19.165 3.332 0.341 0.741 H11 DZZ 9 DZZ H12 2H1 H 0 1 N N N 33.561 16.924 19.911 2.243 -1.026 0.403 H12 DZZ 10 DZZ H13 3H1 H 0 1 N N N 32.460 15.941 18.985 2.509 0.227 -0.833 H13 DZZ 11 DZZ H21 1H2 H 0 1 N N N 34.262 12.555 19.751 -3.332 0.340 0.741 H21 DZZ 12 DZZ H22 2H2 H 0 1 N N N 34.808 14.087 20.553 -2.509 0.226 -0.833 H22 DZZ 13 DZZ H23 3H2 H 0 1 N N N 34.194 12.818 21.544 -2.243 -1.026 0.403 H23 DZZ 14 # # 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 DZZ O4 P1 SING N N 1 DZZ O4 HO4 SING N N 2 DZZ P1 S1 DOUB N N 3 DZZ P1 O2 SING N N 4 DZZ P1 O1 SING N N 5 DZZ O2 C1 SING N N 6 DZZ C1 H11 SING N N 7 DZZ C1 H12 SING N N 8 DZZ C1 H13 SING N N 9 DZZ O1 C2 SING N N 10 DZZ C2 H21 SING N N 11 DZZ C2 H22 SING N N 12 DZZ C2 H23 SING N N 13 # # 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 DZZ SMILES ACDLabs 10.04 "S=P(O)(OC)OC" DZZ SMILES_CANONICAL CACTVS 3.341 "CO[P](O)(=S)OC" DZZ SMILES CACTVS 3.341 "CO[P](O)(=S)OC" DZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COP(=S)(O)OC" DZZ SMILES "OpenEye OEToolkits" 1.5.0 "COP(=S)(O)OC" DZZ InChI InChI 1.03 "InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)" DZZ InChIKey InChI 1.03 WWJJVKAEQGGYHJ-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 DZZ "SYSTEMATIC NAME" ACDLabs 10.04 "O,O-dimethyl hydrogen thiophosphate" DZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 hydroxy-dimethoxy-sulfanylidene-phosphorane # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DZZ "Create component" 2005-09-12 RCSB DZZ "Modify descriptor" 2011-06-04 RCSB DZZ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DZZ _pdbx_chem_comp_synonyms.name "DIMETHYL THIOPHOSPHATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##