data_S8A # _chem_comp.id S8A _chem_comp.name "(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-16 _chem_comp.pdbx_modified_date 2015-11-06 _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 241.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S8A _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 5CLU _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 S8A O4 O1 O 0 1 N N N -3.253 1.863 16.807 -0.428 -2.228 0.742 O4 S8A 1 S8A C7 C1 C 0 1 N N N -3.798 2.621 16.069 -0.031 -1.103 0.505 C7 S8A 2 S8A C3 C2 C 0 1 Y N N -3.199 3.538 15.085 1.372 -0.856 0.147 C3 S8A 3 S8A C2 C3 C 0 1 Y N N -1.840 3.707 14.846 2.443 -1.756 0.014 C2 S8A 4 S8A C8 C4 C 0 1 Y N N -1.463 4.664 13.926 3.694 -1.300 -0.334 C8 S8A 5 S8A C1 C5 C 0 1 Y N N -2.408 5.429 13.271 3.923 0.046 -0.561 C1 S8A 6 S8A C9 C6 C 0 1 Y N N -3.755 5.264 13.469 2.877 0.948 -0.434 C9 S8A 7 S8A C5 C7 C 0 1 Y N N -4.125 4.291 14.391 1.633 0.500 -0.088 C5 S8A 8 S8A S1 S1 S 0 1 N N N -5.736 3.834 14.849 0.067 1.284 0.175 S1 S8A 9 S8A O1 O2 O 0 1 N N N -6.444 4.884 15.489 0.179 2.081 1.346 O1 S8A 10 S8A O5 O3 O 0 1 N N N -6.434 3.141 13.839 -0.383 1.772 -1.081 O5 S8A 11 S8A N1 N1 N 0 1 N N N -5.179 2.758 15.990 -0.862 -0.052 0.557 N1 S8A 12 S8A C4 C8 C 0 1 N N N -6.184 2.160 16.844 -2.289 -0.070 0.889 C4 S8A 13 S8A C6 C9 C 0 1 N N N -6.593 0.792 16.422 -3.089 -0.371 -0.352 C6 S8A 14 S8A O3 O4 O 0 1 N N N -5.875 -0.012 15.848 -2.526 -0.552 -1.405 O3 S8A 15 S8A O2 O5 O 0 1 N N N -7.821 0.584 16.751 -4.428 -0.438 -0.287 O2 S8A 16 S8A H1 H1 H 0 1 N N N -1.104 3.109 15.363 2.284 -2.810 0.187 H1 S8A 17 S8A H2 H2 H 0 1 N N N -0.415 4.817 13.715 4.509 -2.003 -0.432 H2 S8A 18 S8A H3 H3 H 0 1 N N N -2.074 6.186 12.577 4.909 0.391 -0.834 H3 S8A 19 S8A H4 H4 H 0 1 N N N -4.487 5.856 12.939 3.045 2.001 -0.608 H4 S8A 20 S8A H5 H5 H 0 1 N N N -5.781 2.102 17.866 -2.478 -0.839 1.638 H5 S8A 21 S8A H6 H6 H 0 1 N N N -7.074 2.806 16.837 -2.582 0.903 1.283 H6 S8A 22 S8A H7 H7 H 0 1 N N N -8.079 -0.289 16.478 -4.898 -0.634 -1.109 H7 S8A 23 # 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 S8A C1 C9 DOUB Y N 1 S8A C1 C8 SING Y N 2 S8A C9 C5 SING Y N 3 S8A O5 S1 DOUB N N 4 S8A C8 C2 DOUB Y N 5 S8A C5 S1 SING N N 6 S8A C5 C3 DOUB Y N 7 S8A C2 C3 SING Y N 8 S8A S1 O1 DOUB N N 9 S8A S1 N1 SING N N 10 S8A C3 C7 SING N N 11 S8A O3 C6 DOUB N N 12 S8A N1 C7 SING N N 13 S8A N1 C4 SING N N 14 S8A C7 O4 DOUB N N 15 S8A C6 O2 SING N N 16 S8A C6 C4 SING N N 17 S8A C2 H1 SING N N 18 S8A C8 H2 SING N N 19 S8A C1 H3 SING N N 20 S8A C9 H4 SING N N 21 S8A C4 H5 SING N N 22 S8A C4 H6 SING N N 23 S8A O2 H7 SING N N 24 # 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 S8A SMILES ACDLabs 12.01 "O=C2c1ccccc1S(=O)(N2CC(O)=O)=O" S8A InChI InChI 1.03 "InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)" S8A InChIKey InChI 1.03 MQAZHTHFEBUHCD-UHFFFAOYSA-N S8A SMILES_CANONICAL CACTVS 3.385 "OC(=O)CN1C(=O)c2ccccc2[S]1(=O)=O" S8A SMILES CACTVS 3.385 "OC(=O)CN1C(=O)c2ccccc2[S]1(=O)=O" S8A SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)N(S2(=O)=O)CC(=O)O" S8A SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)N(S2(=O)=O)CC(=O)O" # 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 S8A "SYSTEMATIC NAME" ACDLabs 12.01 "(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid" S8A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[1,1,3-tris(oxidanylidene)-1,2-benzothiazol-2-yl]ethanoic 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 S8A "Create component" 2015-07-16 EBI S8A "Initial release" 2015-11-11 RCSB #