data_EUE # _chem_comp.id EUE _chem_comp.name "6-methylsulfonyl-1,3-benzothiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 N2 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-18 _chem_comp.pdbx_modified_date 2019-03-29 _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 228.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EUE _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 6GCL _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 EUE CAN C1 C 0 1 N N N 4.176 -16.005 16.271 3.399 -0.355 1.656 CAN EUE 1 EUE SAK S1 S 0 1 N N N 4.996 -15.706 14.737 2.933 -0.203 -0.091 SAK EUE 2 EUE OAL O1 O 0 1 N N N 5.878 -16.917 14.413 3.578 0.917 -0.683 OAL EUE 3 EUE OAM O2 O 0 1 N N N 4.014 -15.565 13.553 2.947 -1.475 -0.723 OAM EUE 4 EUE CAC C2 C 0 1 Y N N 6.058 -14.355 14.802 1.230 0.246 -0.054 CAC EUE 5 EUE CAD C3 C 0 1 Y N N 7.381 -14.476 14.323 0.259 -0.732 -0.053 CAD EUE 6 EUE CAE C4 C 0 1 Y N N 8.227 -13.417 14.414 -1.088 -0.382 -0.023 CAE EUE 7 EUE SAG S2 S 0 1 Y N N 9.893 -13.256 13.930 -2.544 -1.374 -0.014 SAG EUE 8 EUE CAH C5 C 0 1 Y N N 9.978 -11.607 14.488 -3.545 0.071 0.028 CAH EUE 9 EUE NAJ N1 N 0 1 N N N 11.065 -10.816 14.424 -4.924 0.073 0.053 NAJ EUE 10 EUE NAI N2 N 0 1 Y N N 8.782 -11.254 14.991 -2.807 1.128 0.032 NAI EUE 11 EUE CAF C6 C 0 1 Y N N 7.827 -12.221 14.958 -1.469 0.962 0.006 CAF EUE 12 EUE CAA C7 C 0 1 Y N N 6.560 -12.106 15.401 -0.458 1.946 0.004 CAA EUE 13 EUE CAB C8 C 0 1 Y N N 5.623 -13.146 15.349 0.865 1.583 -0.019 CAB EUE 14 EUE H1 H1 H 0 1 N N N 4.922 -16.096 17.074 2.787 -1.122 2.130 H1 EUE 15 EUE H2 H2 H 0 1 N N N 3.498 -15.168 16.494 4.451 -0.633 1.728 H2 EUE 16 EUE H3 H3 H 0 1 N N N 3.597 -16.937 16.201 3.241 0.599 2.159 H3 EUE 17 EUE H4 H4 H 0 1 N N N 7.718 -15.405 13.887 0.545 -1.774 -0.075 H4 EUE 18 EUE H5 H5 H 0 1 N N N 11.821 -11.320 14.006 -5.411 -0.766 0.047 H5 EUE 19 EUE H6 H6 H 0 1 N N N 10.857 -10.008 13.872 -5.408 0.914 0.075 H6 EUE 20 EUE H7 H7 H 0 1 N N N 6.250 -11.160 15.819 -0.727 2.992 0.026 H7 EUE 21 EUE H8 H8 H 0 1 N N N 4.614 -13.019 15.714 1.630 2.346 -0.016 H8 EUE 22 # # 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 EUE OAM SAK DOUB N N 1 EUE SAG CAE SING Y N 2 EUE SAG CAH SING Y N 3 EUE CAD CAE DOUB Y N 4 EUE CAD CAC SING Y N 5 EUE OAL SAK DOUB N N 6 EUE CAE CAF SING Y N 7 EUE NAJ CAH SING N N 8 EUE CAH NAI DOUB Y N 9 EUE SAK CAC SING N N 10 EUE SAK CAN SING N N 11 EUE CAC CAB DOUB Y N 12 EUE CAF NAI SING Y N 13 EUE CAF CAA DOUB Y N 14 EUE CAB CAA SING Y N 15 EUE CAN H1 SING N N 16 EUE CAN H2 SING N N 17 EUE CAN H3 SING N N 18 EUE CAD H4 SING N N 19 EUE NAJ H5 SING N N 20 EUE NAJ H6 SING N N 21 EUE CAA H7 SING N N 22 EUE CAB H8 SING N N 23 # # 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 EUE InChI InChI 1.03 "InChI=1S/C8H8N2O2S2/c1-14(11,12)5-2-3-6-7(4-5)13-8(9)10-6/h2-4H,1H3,(H2,9,10)" EUE InChIKey InChI 1.03 ZYHNHJAMVNINSY-UHFFFAOYSA-N EUE SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1ccc2nc(N)sc2c1" EUE SMILES CACTVS 3.385 "C[S](=O)(=O)c1ccc2nc(N)sc2c1" EUE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1ccc2c(c1)sc(n2)N" EUE SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1ccc2c(c1)sc(n2)N" # _pdbx_chem_comp_identifier.comp_id EUE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-methylsulfonyl-1,3-benzothiazol-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EUE "Create component" 2018-04-18 RCSB EUE "Initial release" 2019-04-03 RCSB ##