data_S0E # _chem_comp.id S0E _chem_comp.name "6-(trifluoromethyl)-1,3-benzothiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 F3 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-06 _chem_comp.pdbx_modified_date 2014-04-11 _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 218.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S0E _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 3WK8 _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 S0E C10 C10 C 0 1 Y N N -17.338 -12.371 70.845 1.062 1.549 0.001 C10 S0E 1 S0E C9 C9 C 0 1 Y N N -16.862 -11.477 71.769 -0.256 1.929 -0.001 C9 S0E 2 S0E C8 C8 C 0 1 Y N N -17.227 -10.755 69.034 0.428 -0.759 -0.007 C8 S0E 3 S0E C7 C7 C 0 1 Y N N -17.522 -12.015 69.533 1.410 0.206 -0.002 C7 S0E 4 S0E C6 C6 C 0 1 Y N N -16.557 -10.206 71.295 -1.280 0.958 0.000 C6 S0E 5 S0E C5 C5 C 0 1 Y N N -16.734 -9.856 69.959 -0.915 -0.391 0.004 C5 S0E 6 S0E C1 C1 C 0 1 Y N N -15.835 -8.069 71.402 -3.367 0.093 0.001 C1 S0E 7 S0E C4 C4 C 0 1 N N N -18.077 -13.043 68.620 2.862 -0.196 0.000 C4 S0E 8 S0E N2 N2 N 0 1 Y N N -16.053 -9.194 72.064 -2.616 1.140 -0.001 N2 S0E 9 S0E N11 N11 N 0 1 N N N -15.349 -6.917 71.894 -4.747 0.113 -0.001 N11 S0E 10 S0E F12 F12 F 0 1 N N N -17.491 -14.241 68.731 3.315 -0.317 -1.318 F12 S0E 11 S0E F13 F13 F 0 1 N N N -19.396 -13.251 68.875 3.615 0.779 0.664 F13 S0E 12 S0E F14 F14 F 0 1 N N N -18.050 -12.656 67.317 3.005 -1.423 0.656 F14 S0E 13 S0E S3 S3 S 0 1 Y N N -16.244 -8.205 69.742 -2.384 -1.365 0.001 S3 S0E 14 S0E H1 H1 H 0 1 N N N -17.573 -13.378 71.157 1.836 2.303 0.000 H1 S0E 15 S0E H2 H2 H 0 1 N N N -16.731 -11.745 72.807 -0.512 2.978 -0.003 H2 S0E 16 S0E H3 H3 H 0 1 N N N -17.373 -10.495 67.996 0.700 -1.804 -0.009 H3 S0E 17 S0E H4 H4 H 0 1 N N N -15.288 -6.240 71.160 -5.220 0.960 -0.003 H4 S0E 18 S0E H5 H5 H 0 1 N N N -15.958 -6.578 72.611 -5.244 -0.720 0.000 H5 S0E 19 # 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 S0E F14 C4 SING N N 1 S0E C4 F12 SING N N 2 S0E C4 F13 SING N N 3 S0E C4 C7 SING N N 4 S0E C8 C7 DOUB Y N 5 S0E C8 C5 SING Y N 6 S0E C7 C10 SING Y N 7 S0E S3 C5 SING Y N 8 S0E S3 C1 SING Y N 9 S0E C5 C6 DOUB Y N 10 S0E C10 C9 DOUB Y N 11 S0E C6 C9 SING Y N 12 S0E C6 N2 SING Y N 13 S0E C1 N11 SING N N 14 S0E C1 N2 DOUB Y N 15 S0E C10 H1 SING N N 16 S0E C9 H2 SING N N 17 S0E C8 H3 SING N N 18 S0E N11 H4 SING N N 19 S0E N11 H5 SING N N 20 # 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 S0E SMILES ACDLabs 12.01 "FC(F)(F)c1ccc2nc(sc2c1)N" S0E InChI InChI 1.03 "InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)" S0E InChIKey InChI 1.03 WEDYEBJLWMPPOK-UHFFFAOYSA-N S0E SMILES_CANONICAL CACTVS 3.385 "Nc1sc2cc(ccc2n1)C(F)(F)F" S0E SMILES CACTVS 3.385 "Nc1sc2cc(ccc2n1)C(F)(F)F" S0E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1C(F)(F)F)sc(n2)N" S0E SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1C(F)(F)F)sc(n2)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 S0E "SYSTEMATIC NAME" ACDLabs 12.01 "6-(trifluoromethyl)-1,3-benzothiazol-2-amine" S0E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(trifluoromethyl)-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 S0E "Create component" 2013-11-06 PDBJ S0E "Initial release" 2014-04-16 RCSB #