data_ZC3 # _chem_comp.id ZC3 _chem_comp.name "N-(5-FLUORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 F N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-10 _chem_comp.pdbx_modified_date 2016-06-24 _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 210.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZC3 _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 5A4L _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 ZC3 NAG NAG N 0 1 Y N N -5.025 -16.253 -44.389 0.151 -1.251 -0.000 NAG ZC3 1 ZC3 CAM CAM C 0 1 Y N N -5.950 -15.772 -45.249 -1.034 -0.609 -0.000 CAM ZC3 2 ZC3 CAF CAF C 0 1 Y N N -6.873 -16.456 -45.931 -2.335 -1.157 -0.000 CAF ZC3 3 ZC3 CAK CAK C 0 1 Y N N -7.758 -15.811 -46.784 -3.435 -0.335 -0.000 CAK ZC3 4 ZC3 FAC FAC F 0 1 N N N -8.728 -16.531 -47.503 -4.674 -0.875 0.000 FAC ZC3 5 ZC3 CAD CAD C 0 1 Y N N -7.668 -14.438 -46.916 -3.286 1.046 0.000 CAD ZC3 6 ZC3 CAE CAE C 0 1 Y N N -6.698 -13.764 -46.195 -2.026 1.601 0.000 CAE ZC3 7 ZC3 CAN CAN C 0 1 Y N N -5.877 -14.432 -45.392 -0.899 0.782 -0.000 CAN ZC3 8 ZC3 SAI SAI S 0 1 Y N N -4.657 -13.889 -44.439 0.819 1.174 -0.000 SAI ZC3 9 ZC3 CAL CAL C 0 1 Y N N -4.239 -15.315 -43.860 1.223 -0.537 -0.000 CAL ZC3 10 ZC3 NAH NAH N 0 1 N N N -3.247 -15.511 -42.994 2.512 -1.046 0.000 NAH ZC3 11 ZC3 CAJ CAJ C 0 1 N N N -2.829 -16.768 -42.800 3.567 -0.207 0.000 CAJ ZC3 12 ZC3 OAB OAB O 0 1 N N N -1.912 -17.069 -42.039 3.389 0.992 -0.000 OAB ZC3 13 ZC3 CAA CAA C 0 1 N N N -3.584 -17.839 -43.590 4.969 -0.761 0.000 CAA ZC3 14 ZC3 HAF HAF H 0 1 N N N -6.932 -17.528 -45.817 -2.466 -2.229 -0.001 HAF ZC3 15 ZC3 HAD HAD H 0 1 N N N -8.341 -13.902 -47.569 -4.157 1.684 -0.000 HAD ZC3 16 ZC3 HAE HAE H 0 1 N N N -6.608 -12.692 -46.285 -1.911 2.675 0.000 HAE ZC3 17 ZC3 HAH HAH H 0 1 N N N -2.828 -14.746 -42.505 2.654 -2.005 0.000 HAH ZC3 18 ZC3 HAA1 HAA1 H 0 0 N N N -3.170 -18.830 -43.353 4.930 -1.850 0.001 HAA1 ZC3 19 ZC3 HAA2 HAA2 H 0 0 N N N -4.650 -17.812 -43.318 5.496 -0.417 -0.890 HAA2 ZC3 20 ZC3 HAA3 HAA3 H 0 0 N N N -3.475 -17.645 -44.667 5.495 -0.416 0.890 HAA3 ZC3 21 # 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 ZC3 NAG CAM SING Y N 1 ZC3 NAG CAL DOUB Y N 2 ZC3 CAM CAF SING Y N 3 ZC3 CAM CAN DOUB Y N 4 ZC3 CAF CAK DOUB Y N 5 ZC3 CAK FAC SING N N 6 ZC3 CAK CAD SING Y N 7 ZC3 CAD CAE DOUB Y N 8 ZC3 CAE CAN SING Y N 9 ZC3 CAN SAI SING Y N 10 ZC3 SAI CAL SING Y N 11 ZC3 CAL NAH SING N N 12 ZC3 NAH CAJ SING N N 13 ZC3 CAJ OAB DOUB N N 14 ZC3 CAJ CAA SING N N 15 ZC3 CAF HAF SING N N 16 ZC3 CAD HAD SING N N 17 ZC3 CAE HAE SING N N 18 ZC3 NAH HAH SING N N 19 ZC3 CAA HAA1 SING N N 20 ZC3 CAA HAA2 SING N N 21 ZC3 CAA HAA3 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 ZC3 InChI InChI 1.03 "InChI=1S/C9H7FN2OS/c1-5(13)11-9-12-7-4-6(10)2-3-8(7)14-9/h2-4H,1H3,(H,11,12,13)" ZC3 InChIKey InChI 1.03 DPZGAHUPXGKUDW-UHFFFAOYSA-N ZC3 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1sc2ccc(F)cc2n1" ZC3 SMILES CACTVS 3.385 "CC(=O)Nc1sc2ccc(F)cc2n1" ZC3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2cc(ccc2s1)F" ZC3 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2cc(ccc2s1)F" # 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 ZC3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(5-fluoranyl-1,3-benzothiazol-2-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZC3 "Create component" 2015-06-10 EBI ZC3 "Initial release" 2016-06-29 RCSB #