data_TAU # _chem_comp.id TAU _chem_comp.name "2-AMINOETHANESULFONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H7 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-12-05 _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 125.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TAU _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 1GQW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 TAU C1 C1 C 0 1 N N N 22.259 33.490 50.432 0.130 0.388 1.911 C1 TAU 1 TAU C2 C2 C 0 1 N N N 22.220 32.694 49.104 -0.160 -0.663 0.838 C2 TAU 2 TAU N1 N1 N 0 1 N N N 21.206 34.319 50.513 -0.016 -0.215 3.242 N1 TAU 3 TAU S S S 0 1 N N N 23.081 31.103 49.212 0.020 0.082 -0.804 S TAU 4 TAU O1 O1 O 0 1 N N N 24.527 31.351 49.545 -1.023 1.007 -1.078 O1 TAU 5 TAU O2 O2 O 0 1 N N N 22.421 30.271 50.282 -0.295 -1.071 -1.745 O2 TAU 6 TAU O3 O3 O 0 1 N N N 23.014 30.397 47.886 1.380 0.368 -1.103 O3 TAU 7 TAU H1C1 1H1C H 0 0 N N N 23.225 34.032 50.563 -0.571 1.216 1.808 H1C1 TAU 8 TAU H1C2 2H1C H 0 0 N N N 22.326 32.816 51.318 1.148 0.759 1.790 H1C2 TAU 9 TAU H2C1 1H2C H 0 0 N N N 22.616 33.306 48.260 0.542 -1.490 0.941 H2C1 TAU 10 TAU H2C2 2H2C H 0 0 N N N 21.171 32.557 48.751 -1.178 -1.033 0.959 H2C2 TAU 11 TAU H1N1 1H1N H 0 0 N N N 21.234 34.886 51.459 0.183 0.510 3.913 H1N1 TAU 12 TAU H1N2 2H1N H 0 0 N N N 20.251 33.783 50.384 -0.991 -0.448 3.348 H1N2 TAU 13 TAU H2 H2 H 0 1 N N N 22.872 29.437 50.338 -0.213 -0.727 -2.646 H2 TAU 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 TAU C1 C2 SING N N 1 TAU C1 N1 SING N N 2 TAU C1 H1C1 SING N N 3 TAU C1 H1C2 SING N N 4 TAU C2 S SING N N 5 TAU C2 H2C1 SING N N 6 TAU C2 H2C2 SING N N 7 TAU N1 H1N1 SING N N 8 TAU N1 H1N2 SING N N 9 TAU S O1 DOUB N N 10 TAU S O2 SING N N 11 TAU S O3 DOUB N N 12 TAU O2 H2 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 TAU SMILES ACDLabs 10.04 "O=S(=O)(O)CCN" TAU SMILES_CANONICAL CACTVS 3.341 "NCC[S](O)(=O)=O" TAU SMILES CACTVS 3.341 "NCC[S](O)(=O)=O" TAU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CS(=O)(=O)O)N" TAU SMILES "OpenEye OEToolkits" 1.5.0 "C(CS(=O)(=O)O)N" TAU InChI InChI 1.03 "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)" TAU InChIKey InChI 1.03 XOAAWQZATWQOTB-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 TAU "SYSTEMATIC NAME" ACDLabs 10.04 "2-aminoethanesulfonic acid" TAU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-aminoethanesulfonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TAU "Create component" 2001-12-05 PDBJ TAU "Modify descriptor" 2011-06-04 RCSB #