data_AS8 # _chem_comp.id AS8 _chem_comp.name ACETYLSULFATE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "SULFO ETHANOATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-17 _chem_comp.pdbx_modified_date 2021-03-01 _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 140.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AS8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2XYB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 AS8 O1S O1S O 0 1 N N N 66.885 -4.269 2.232 1.915 1.091 0.303 O1S AS8 1 AS8 O2S O2S O 0 1 N N N 66.819 -2.769 3.865 1.227 -0.508 -1.286 O2S AS8 2 AS8 O3S O3S O 0 1 N N N 68.300 -2.238 2.181 0.765 -1.027 0.967 O3S AS8 3 AS8 C1M C1M C 0 1 N N N 71.230 -4.502 4.715 -2.935 0.671 -0.097 C1M AS8 4 AS8 C1 C1 C 0 1 N N N 70.150 -4.247 3.711 -1.567 0.043 -0.018 C1 AS8 5 AS8 O2 O2 O 0 1 N N N 70.441 -4.130 2.547 -1.456 -1.159 0.024 O2 AS8 6 AS8 O1 O1 O 0 1 N N N 68.716 -4.074 4.020 -0.472 0.819 0.005 O1 AS8 7 AS8 S S S 0 1 N N N 67.815 -3.449 2.916 0.942 0.077 0.090 S AS8 8 AS8 H2S H2S H 0 1 N N N 67.231 -2.628 4.709 2.067 -0.983 -1.345 H2S AS8 9 AS8 H1M1 H1M1 H 0 0 N N N 72.201 -4.565 4.202 -3.694 -0.111 -0.106 H1M1 AS8 10 AS8 H1M2 H1M2 H 0 0 N N N 71.254 -3.679 5.445 -3.089 1.317 0.768 H1M2 AS8 11 AS8 H1M3 H1M3 H 0 0 N N N 71.029 -5.450 5.236 -3.011 1.262 -1.010 H1M3 AS8 12 # # 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 AS8 O1S S DOUB N N 1 AS8 O2S S SING N N 2 AS8 O3S S DOUB N N 3 AS8 C1M C1 SING N N 4 AS8 C1 O2 DOUB N N 5 AS8 C1 O1 SING N N 6 AS8 O1 S SING N N 7 AS8 O2S H2S SING N N 8 AS8 C1M H1M1 SING N N 9 AS8 C1M H1M2 SING N N 10 AS8 C1M H1M3 SING N N 11 # # 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 AS8 SMILES_CANONICAL CACTVS 3.352 "CC(=O)O[S](O)(=O)=O" AS8 SMILES CACTVS 3.352 "CC(=O)O[S](O)(=O)=O" AS8 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(=O)OS(=O)(=O)O" AS8 SMILES "OpenEye OEToolkits" 1.6.1 "CC(=O)OS(=O)(=O)O" AS8 InChI InChI 1.03 "InChI=1S/C2H4O5S/c1-2(3)7-8(4,5)6/h1H3,(H,4,5,6)" AS8 InChIKey InChI 1.03 HZWXJJCSDBQVLF-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id AS8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "sulfo ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AS8 "Create component" 2010-11-17 EBI AS8 "Modify descriptor" 2011-06-04 RCSB AS8 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AS8 _pdbx_chem_comp_synonyms.name "SULFO ETHANOATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##