data_EUF # _chem_comp.id EUF _chem_comp.name "2-(ethyldisulfanyl)-1,3-benzothiazole" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-27 _chem_comp.pdbx_modified_date 2020-05-22 _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 227.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EUF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6LS5 _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 EUF C01 C1 C 0 1 N N N 1.512 37.170 -36.000 4.358 -1.276 0.112 C01 EUF 1 EUF C02 C2 C 0 1 N N N 0.278 37.525 -36.845 3.194 -0.952 1.051 C02 EUF 2 EUF S03 S1 S 0 1 N N N -0.084 36.254 -38.104 2.740 0.795 0.870 S03 EUF 3 EUF H1 H1 H 0 1 N N N 1.689 37.963 -35.258 4.631 -2.326 0.221 H1 EUF 4 EUF H2 H2 H 0 1 N N N 1.339 36.215 -35.482 4.058 -1.083 -0.918 H2 EUF 5 EUF H3 H3 H 0 1 N N N 2.391 37.078 -36.655 5.214 -0.650 0.365 H3 EUF 6 EUF H4 H4 H 0 1 N N N 0.460 38.484 -37.352 2.338 -1.578 0.798 H4 EUF 7 EUF H5 H5 H 0 1 N N N -0.592 37.621 -36.179 3.494 -1.145 2.081 H5 EUF 8 EUF S1 S2 S 0 1 N N N ? ? ? 1.892 0.862 -1.006 S1 EUF 9 EUF C5 C5 C 0 1 Y N N ? ? ? 0.241 0.391 -0.613 C5 EUF 10 EUF N1 N1 N 0 1 Y N N ? ? ? -0.704 1.211 -0.298 N1 EUF 11 EUF C2 C4 C 0 1 Y N N ? ? ? -1.919 0.697 -0.022 C2 EUF 12 EUF C3 C3 C 0 1 Y N N ? ? ? -1.956 -0.697 -0.128 C3 EUF 13 EUF S2 S3 S 0 1 Y N N ? ? ? -0.356 -1.263 -0.602 S2 EUF 14 EUF C1 C6 C 0 1 Y N N ? ? ? -3.137 -1.391 0.123 C1 EUF 15 EUF C4 C7 C 0 1 Y N N ? ? ? -4.280 -0.709 0.479 C4 EUF 16 EUF C6 C8 C 0 1 Y N N ? ? ? -4.256 0.674 0.587 C6 EUF 17 EUF C7 C9 C 0 1 Y N N ? ? ? -3.101 1.374 0.344 C7 EUF 18 EUF H6 H6 H 0 1 N N N ? ? ? -3.157 -2.467 0.039 H6 EUF 19 EUF H7 H7 H 0 1 N N N ? ? ? -5.194 -1.250 0.673 H7 EUF 20 EUF H8 H8 H 0 1 N N N ? ? ? -5.155 1.204 0.866 H8 EUF 21 EUF H9 H9 H 0 1 N N N ? ? ? -3.098 2.450 0.432 H9 EUF 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 EUF S03 C02 SING N N 1 EUF C02 C01 SING N N 2 EUF C01 H1 SING N N 3 EUF C01 H2 SING N N 4 EUF C01 H3 SING N N 5 EUF C02 H4 SING N N 6 EUF C02 H5 SING N N 7 EUF S03 S1 SING N N 8 EUF S1 C5 SING N N 9 EUF C5 N1 DOUB Y N 10 EUF N1 C2 SING Y N 11 EUF C2 C3 SING Y N 12 EUF C3 S2 SING Y N 13 EUF S2 C5 SING Y N 14 EUF C3 C1 DOUB Y N 15 EUF C1 C4 SING Y N 16 EUF C4 C6 DOUB Y N 17 EUF C6 C7 SING Y N 18 EUF C7 C2 DOUB Y N 19 EUF C1 H6 SING N N 20 EUF C4 H7 SING N N 21 EUF C6 H8 SING N N 22 EUF C7 H9 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 EUF InChI InChI 1.03 "InChI=1S/C9H9NS3/c1-2-11-13-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3" EUF InChIKey InChI 1.03 JJOOBYVUSPDHJX-UHFFFAOYSA-N EUF SMILES_CANONICAL CACTVS 3.385 CCSSc1sc2ccccc2n1 EUF SMILES CACTVS 3.385 CCSSc1sc2ccccc2n1 EUF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCSSc1nc2ccccc2s1 EUF SMILES "OpenEye OEToolkits" 2.0.7 CCSSc1nc2ccccc2s1 # _pdbx_chem_comp_identifier.comp_id EUF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-(ethyldisulfanyl)-1,3-benzothiazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EUF "Create component" 2020-01-27 PDBJ EUF "Initial release" 2020-05-27 RCSB ##