data_A98 # _chem_comp.id A98 _chem_comp.name "methyl ~{N}-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 N3 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-17 _chem_comp.pdbx_modified_date 2017-10-27 _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 219.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A98 _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 5OSE _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 A98 C4 C1 C 0 1 Y N N -2.397 30.235 -24.440 0.909 -0.498 0.002 C4 A98 1 A98 C5 C2 C 0 1 N N N -3.184 32.497 -24.790 3.195 0.142 -0.000 C5 A98 2 A98 C6 C3 C 0 1 N N N -4.443 34.452 -25.159 5.451 0.920 -0.002 C6 A98 3 A98 C3 C4 C 0 1 Y N N -1.024 28.925 -22.814 -1.583 -0.324 0.000 C3 A98 4 A98 C2 C5 C 0 1 N N N 0.780 27.041 -21.961 -3.920 1.215 -0.001 C2 A98 5 A98 C1 C6 C 0 1 N N N 1.853 26.721 -20.954 -5.450 1.234 -0.002 C1 A98 6 A98 S1 S1 S 0 1 N N N -0.052 28.554 -21.422 -3.336 -0.502 -0.001 S1 A98 7 A98 N1 N1 N 0 1 Y N N -1.436 28.209 -23.854 -0.942 0.803 0.001 N1 A98 8 A98 N2 N2 N 0 1 Y N N -2.235 28.959 -24.785 0.433 0.706 0.002 N2 A98 9 A98 S2 S2 S 0 1 Y N N -1.588 30.528 -22.960 -0.423 -1.649 0.001 S2 A98 10 A98 N3 N3 N 0 1 N N N -3.117 31.183 -25.146 2.262 -0.831 -0.002 N3 A98 11 A98 O1 O1 O 0 1 N N N -2.504 33.039 -23.949 2.856 1.309 0.005 O1 A98 12 A98 O2 O2 O 0 1 N N N -4.146 33.087 -25.511 4.503 -0.179 -0.004 O2 A98 13 A98 H1 H1 H 0 1 N N N -5.243 34.834 -25.811 5.298 1.534 -0.890 H1 A98 14 A98 H2 H2 H 0 1 N N N -4.772 34.497 -24.110 5.302 1.528 0.890 H2 A98 15 A98 H3 H3 H 0 1 N N N -3.541 35.068 -25.286 6.467 0.524 -0.006 H3 A98 16 A98 H4 H4 H 0 1 N N N 0.056 26.214 -22.012 -3.551 1.725 -0.891 H4 A98 17 A98 H5 H5 H 0 1 N N N 1.231 27.195 -22.952 -3.551 1.725 0.889 H5 A98 18 A98 H6 H6 H 0 1 N N N 2.378 25.803 -21.256 -5.819 0.724 -0.892 H6 A98 19 A98 H7 H7 H 0 1 N N N 2.570 27.554 -20.905 -5.820 0.724 0.888 H7 A98 20 A98 H8 H8 H 0 1 N N N 1.395 26.573 -19.965 -5.801 2.266 -0.002 H8 A98 21 A98 H9 H9 H 0 1 N N N -3.615 30.888 -25.961 2.533 -1.762 -0.005 H9 A98 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 A98 O2 C6 SING N N 1 A98 O2 C5 SING N N 2 A98 N3 C5 SING N N 3 A98 N3 C4 SING N N 4 A98 C5 O1 DOUB N N 5 A98 N2 C4 DOUB Y N 6 A98 N2 N1 SING Y N 7 A98 C4 S2 SING Y N 8 A98 N1 C3 DOUB Y N 9 A98 S2 C3 SING Y N 10 A98 C3 S1 SING N N 11 A98 C2 S1 SING N N 12 A98 C2 C1 SING N N 13 A98 C6 H1 SING N N 14 A98 C6 H2 SING N N 15 A98 C6 H3 SING N N 16 A98 C2 H4 SING N N 17 A98 C2 H5 SING N N 18 A98 C1 H6 SING N N 19 A98 C1 H7 SING N N 20 A98 C1 H8 SING N N 21 A98 N3 H9 SING N N 22 # 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 A98 InChI InChI 1.03 "InChI=1S/C6H9N3O2S2/c1-3-12-6-9-8-4(13-6)7-5(10)11-2/h3H2,1-2H3,(H,7,8,10)" A98 InChIKey InChI 1.03 SSCYIPXZAWJONZ-UHFFFAOYSA-N A98 SMILES_CANONICAL CACTVS 3.385 "CCSc1sc(NC(=O)OC)nn1" A98 SMILES CACTVS 3.385 "CCSc1sc(NC(=O)OC)nn1" A98 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCSc1nnc(s1)NC(=O)OC" A98 SMILES "OpenEye OEToolkits" 2.0.6 "CCSc1nnc(s1)NC(=O)OC" # 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 A98 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A98 "Create component" 2017-08-17 EBI A98 "Initial release" 2017-11-01 RCSB #