data_UUD # _chem_comp.id UUD _chem_comp.name "N-(1,3-BENZOTHIAZOL-2-YL)ACETAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 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 2014-08-05 _chem_comp.pdbx_modified_date 2015-09-25 _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 192.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UUD _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 4UVH _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 UUD O O O 0 1 N N N 43.268 0.236 27.717 2.868 -1.140 0.001 O UUD 1 UUD C1 C1 C 0 1 N N N 42.381 0.871 28.278 3.147 0.044 0.001 C1 UUD 2 UUD C C C 0 1 N N N 42.650 2.179 28.962 4.590 0.478 -0.005 C UUD 3 UUD N N N 0 1 N N N 41.088 0.405 28.315 2.179 0.954 0.001 N UUD 4 UUD C2 C2 C 0 1 N N N 40.000 1.038 28.886 0.905 0.571 0.000 C2 UUD 5 UUD S S S 0 1 N N N 40.123 2.371 30.024 0.323 -1.048 0.001 S UUD 6 UUD C8 C8 C 0 1 Y N N 38.375 2.421 30.062 -1.388 -0.605 -0.000 C8 UUD 7 UUD C3 C3 C 0 1 Y N N 37.851 1.440 29.210 -1.426 0.791 -0.001 C3 UUD 8 UUD N1 N1 N 0 1 N N N 38.801 0.658 28.547 -0.176 1.378 0.005 N1 UUD 9 UUD C7 C7 C 0 1 Y N N 37.537 3.258 30.789 -2.550 -1.357 -0.000 C7 UUD 10 UUD C6 C6 C 0 1 Y N N 36.164 3.109 30.665 -3.778 -0.726 -0.001 C6 UUD 11 UUD C5 C5 C 0 1 Y N N 35.634 2.143 29.824 -3.836 0.657 -0.002 C5 UUD 12 UUD C4 C4 C 0 1 Y N N 36.466 1.306 29.096 -2.684 1.410 -0.002 C4 UUD 13 UUD HC1 HC1 H 0 1 N N N 43.716 2.431 28.866 4.934 0.584 -1.034 HC1 UUD 14 UUD HC2 HC2 H 0 1 N N N 42.043 2.969 28.495 4.684 1.434 0.510 HC2 UUD 15 UUD HC3 HC3 H 0 1 N N N 42.388 2.096 30.027 5.197 -0.270 0.506 HC3 UUD 16 UUD H1 H1 H 0 1 N N N 38.592 -0.082 27.908 -0.078 2.343 0.010 H1 UUD 17 UUD H7 H7 H 0 1 N N N 37.949 4.014 31.441 -2.495 -2.436 -0.000 H7 UUD 18 UUD H4 H4 H 0 1 N N N 36.045 0.555 28.444 -2.750 2.488 -0.003 H4 UUD 19 UUD H6 H6 H 0 1 N N N 35.502 3.751 31.228 -4.688 -1.308 -0.001 H6 UUD 20 UUD H5 H5 H 0 1 N N N 34.563 2.041 29.735 -4.796 1.151 -0.002 H5 UUD 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 UUD O C1 DOUB N N 1 UUD C1 C SING N N 2 UUD C1 N SING N N 3 UUD N C2 DOUB N N 4 UUD C2 S SING N N 5 UUD C2 N1 SING N N 6 UUD S C8 SING N N 7 UUD C8 C3 SING Y N 8 UUD C8 C7 DOUB Y N 9 UUD C3 N1 SING N N 10 UUD C3 C4 DOUB Y N 11 UUD C7 C6 SING Y N 12 UUD C6 C5 DOUB Y N 13 UUD C5 C4 SING Y N 14 UUD C HC1 SING N N 15 UUD C HC2 SING N N 16 UUD C HC3 SING N N 17 UUD N1 H1 SING N N 18 UUD C7 H7 SING N N 19 UUD C4 H4 SING N N 20 UUD C6 H6 SING N N 21 UUD C5 H5 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 UUD SMILES ACDLabs 12.01 "O=C(/N=C2\Sc1ccccc1N2)C" UUD InChI InChI 1.03 "InChI=1S/C9H8N2OS/c1-6(12)10-9-11-7-4-2-3-5-8(7)13-9/h2-5H,1H3,(H,10,11,12)" UUD InChIKey InChI 1.03 RIYZWBJLPINWTC-UHFFFAOYSA-N UUD SMILES_CANONICAL CACTVS 3.385 "CC(=O)N=C1Nc2ccccc2S1" UUD SMILES CACTVS 3.385 "CC(=O)N=C1Nc2ccccc2S1" UUD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)/N=C\1/Nc2ccccc2S1" UUD SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)N=C1Nc2ccccc2S1" # 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 UUD "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2Z)-1,3-benzothiazol-2(3H)-ylidene]acetamide" UUD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(NZ)-N-(3H-1,3-benzothiazol-2-ylidene)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 UUD "Create component" 2014-08-05 EBI UUD "Initial release" 2015-09-30 RCSB #