data_EUH # _chem_comp.id EUH _chem_comp.name "6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 F3 N2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-19 _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 250.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EUH _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 6GCQ _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 EUH FAM F1 F 0 1 N N N -15.977 15.891 7.370 -3.211 0.944 1.139 FAM EUH 1 EUH CAL C1 C 0 1 N N N -15.716 16.589 6.226 -3.419 0.161 -0.002 CAL EUH 2 EUH FAN F2 F 0 1 N N N -16.841 17.104 5.776 -4.732 -0.322 -0.002 FAN EUH 3 EUH FAO F3 F 0 1 N N N -14.856 17.655 6.484 -3.208 0.938 -1.146 FAO EUH 4 EUH SAK S1 S 0 1 N N N -14.989 15.569 4.949 -2.261 -1.235 0.003 SAK EUH 5 EUH CAH C2 C 0 1 Y N N -16.219 14.293 4.734 -0.687 -0.445 0.004 CAH EUH 6 EUH CAG C3 C 0 1 Y N N -16.999 14.336 3.565 0.471 -1.204 0.001 CAG EUH 7 EUH CAD C4 C 0 1 Y N N -17.872 13.303 3.411 1.715 -0.580 0.001 CAD EUH 8 EUH SAC S2 S 0 1 Y N N -18.966 13.067 2.068 3.346 -1.248 -0.002 SAC EUH 9 EUH CAB C5 C 0 1 Y N N -19.574 11.563 2.758 4.026 0.373 -0.001 CAB EUH 10 EUH NAA N1 N 0 1 N N N -20.488 10.819 2.137 5.376 0.662 -0.003 NAA EUH 11 EUH NAF N2 N 0 1 Y N N -18.914 11.282 3.902 3.086 1.254 0.002 NAF EUH 12 EUH CAE C6 C 0 1 Y N N -17.981 12.224 4.284 1.809 0.815 0.003 CAE EUH 13 EUH CAJ C7 C 0 1 Y N N -17.235 12.183 5.451 0.618 1.570 0.006 CAJ EUH 14 EUH CAI C8 C 0 1 Y N N -16.314 13.232 5.671 -0.603 0.946 0.000 CAI EUH 15 EUH H1 H1 H 0 1 N N N -16.912 15.132 2.841 0.408 -2.282 -0.000 H1 EUH 16 EUH H2 H2 H 0 1 N N N -20.738 11.252 1.271 6.026 -0.059 -0.005 H2 EUH 17 EUH H3 H3 H 0 1 N N N -20.112 9.910 1.959 5.675 1.584 -0.002 H3 EUH 18 EUH H4 H4 H 0 1 N N N -17.353 11.381 6.164 0.668 2.649 0.008 H4 EUH 19 EUH H5 H5 H 0 1 N N N -15.685 13.226 6.549 -1.507 1.537 -0.002 H5 EUH 20 # # 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 EUH SAC CAB SING Y N 1 EUH SAC CAD SING Y N 2 EUH NAA CAB SING N N 3 EUH CAB NAF DOUB Y N 4 EUH CAD CAG DOUB Y N 5 EUH CAD CAE SING Y N 6 EUH CAG CAH SING Y N 7 EUH NAF CAE SING Y N 8 EUH CAE CAJ DOUB Y N 9 EUH CAH SAK SING N N 10 EUH CAH CAI DOUB Y N 11 EUH SAK CAL SING N N 12 EUH CAJ CAI SING Y N 13 EUH FAN CAL SING N N 14 EUH CAL FAO SING N N 15 EUH CAL FAM SING N N 16 EUH CAG H1 SING N N 17 EUH NAA H2 SING N N 18 EUH NAA H3 SING N N 19 EUH CAJ H4 SING N N 20 EUH CAI H5 SING N N 21 # # 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 EUH InChI InChI 1.03 "InChI=1S/C8H5F3N2S2/c9-8(10,11)15-4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)" EUH InChIKey InChI 1.03 PBRVVEXJMLEKMJ-UHFFFAOYSA-N EUH SMILES_CANONICAL CACTVS 3.385 "Nc1sc2cc(SC(F)(F)F)ccc2n1" EUH SMILES CACTVS 3.385 "Nc1sc2cc(SC(F)(F)F)ccc2n1" EUH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1SC(F)(F)F)sc(n2)N" EUH SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1SC(F)(F)F)sc(n2)N" # _pdbx_chem_comp_identifier.comp_id EUH _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-(trifluoromethylsulfanyl)-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 EUH "Create component" 2018-04-19 RCSB EUH "Initial release" 2019-04-03 RCSB ##