data_EHB # _chem_comp.id EHB _chem_comp.name "(1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-ylidene)propan-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 235.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EHB _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 3ANQ _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 EHB N N N 0 1 N N N 43.144 6.508 26.662 0.105 -0.901 0.219 N EHB 1 EHB O O O 0 1 N N N 39.006 5.890 27.588 3.401 1.424 -0.100 O EHB 2 EHB S S S 0 1 N N N 41.018 7.574 26.195 0.728 1.505 -0.124 S EHB 3 EHB C1 C1 C 0 1 Y N N 44.595 9.197 24.674 -3.510 0.007 0.070 C1 EHB 4 EHB C2 C2 C 0 1 Y N N 44.567 8.066 25.447 -2.394 -0.793 0.190 C2 EHB 5 EHB C3 C3 C 0 1 Y N N 43.357 7.566 25.928 -1.105 -0.241 0.118 C3 EHB 6 EHB C4 C4 C 0 1 Y N N 42.183 8.230 25.611 -1.002 1.137 -0.079 C4 EHB 7 EHB C5 C5 C 0 1 Y N N 42.229 9.365 24.827 -2.125 1.937 -0.200 C5 EHB 8 EHB C6 C6 C 0 1 Y N N 43.418 9.836 24.368 -3.384 1.377 -0.126 C6 EHB 9 EHB C7 C7 C 0 1 N N N 41.827 6.392 26.905 1.243 -0.172 0.119 C7 EHB 10 EHB C8 C8 C 0 1 N N N 41.239 5.374 27.671 2.548 -0.644 0.194 C8 EHB 11 EHB C9 C9 C 0 1 N N N 39.893 5.166 27.977 3.610 0.236 0.072 C9 EHB 12 EHB C10 C10 C 0 1 N N N 39.517 3.989 28.832 5.025 -0.275 0.153 C10 EHB 13 EHB C11 C11 C 0 1 N N N 44.338 5.646 27.090 0.155 -2.350 0.433 C11 EHB 14 EHB C12 C12 C 0 1 N N N 44.103 4.384 27.898 0.177 -3.065 -0.920 C12 EHB 15 EHB O13 O13 O 0 1 N N N 45.795 9.685 24.206 -4.748 -0.550 0.143 O13 EHB 16 EHB H2 H2 H 0 1 N N N 45.489 7.558 25.686 -2.512 -1.855 0.343 H2 EHB 17 EHB H5 H5 H 0 1 N N N 41.314 9.882 24.577 -2.015 3.001 -0.352 H5 EHB 18 EHB H6 H6 H 0 1 N N N 43.438 10.725 23.754 -4.263 1.997 -0.219 H6 EHB 19 EHB H8 H8 H 0 1 N N N 41.925 4.648 28.082 2.733 -1.697 0.346 H8 EHB 20 EHB H10 H10 H 0 1 N N N 38.427 3.973 28.976 5.362 -0.252 1.190 H10 EHB 21 EHB H10A H10A H 0 0 N N N 39.834 3.060 28.336 5.063 -1.299 -0.218 H10A EHB 22 EHB H10B H10B H 0 0 N N N 40.015 4.072 29.809 5.675 0.355 -0.454 H10B EHB 23 EHB H11 H11 H 0 1 N N N 44.835 5.328 26.162 1.056 -2.603 0.992 H11 EHB 24 EHB H11A H11A H 0 0 N N N 44.977 6.293 27.710 -0.723 -2.664 0.997 H11A EHB 25 EHB H12 H12 H 0 1 N N N 45.067 3.900 28.112 0.214 -4.143 -0.760 H12 EHB 26 EHB H12A H12A H 0 0 N N N 43.605 4.642 28.844 -0.724 -2.812 -1.479 H12A EHB 27 EHB H12B H12B H 0 0 N N N 43.466 3.695 27.324 1.055 -2.750 -1.484 H12B EHB 28 EHB HO13 HO13 H 0 0 N N N 45.640 10.468 23.691 -5.111 -0.587 1.039 HO13 EHB 29 # 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 EHB N C3 SING N N 1 EHB N C7 SING N N 2 EHB N C11 SING N N 3 EHB O C9 DOUB N N 4 EHB S C4 SING N N 5 EHB S C7 SING N N 6 EHB C1 C2 DOUB Y N 7 EHB C1 C6 SING Y N 8 EHB C1 O13 SING N N 9 EHB C2 C3 SING Y N 10 EHB C3 C4 DOUB Y N 11 EHB C4 C5 SING Y N 12 EHB C5 C6 DOUB Y N 13 EHB C7 C8 DOUB N N 14 EHB C8 C9 SING N N 15 EHB C9 C10 SING N N 16 EHB C11 C12 SING N Z 17 EHB C2 H2 SING N N 18 EHB C5 H5 SING N N 19 EHB C6 H6 SING N N 20 EHB C8 H8 SING N N 21 EHB C10 H10 SING N N 22 EHB C10 H10A SING N N 23 EHB C10 H10B SING N N 24 EHB C11 H11 SING N N 25 EHB C11 H11A SING N N 26 EHB C12 H12 SING N N 27 EHB C12 H12A SING N N 28 EHB C12 H12B SING N N 29 EHB O13 HO13 SING N N 30 # 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 EHB SMILES ACDLabs 12.01 "O=C(\C=C2/Sc1ccc(O)cc1N2CC)C" EHB SMILES_CANONICAL CACTVS 3.370 "CCN1\C(Sc2ccc(O)cc12)=C\C(C)=O" EHB SMILES CACTVS 3.370 "CCN1C(Sc2ccc(O)cc12)=CC(C)=O" EHB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCN\1c2cc(ccc2S/C1=C\C(=O)C)O" EHB SMILES "OpenEye OEToolkits" 1.7.0 "CCN1c2cc(ccc2SC1=CC(=O)C)O" EHB InChI InChI 1.03 "InChI=1S/C12H13NO2S/c1-3-13-10-7-9(15)4-5-11(10)16-12(13)6-8(2)14/h4-7,15H,3H2,1-2H3/b12-6-" EHB InChIKey InChI 1.03 GCSZJMUFYOAHFY-SDQBBNPISA-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 EHB "SYSTEMATIC NAME" ACDLabs 12.01 "(1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-ylidene)propan-2-one" EHB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2-ylidene)propan-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EHB "Create component" 2010-09-16 PDBJ EHB "Modify aromatic_flag" 2011-06-04 RCSB EHB "Modify descriptor" 2011-06-04 RCSB #