data_A7H # _chem_comp.id A7H _chem_comp.name 6-ethoxy-2-methyl-1,3-benzothiazole _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-16 _chem_comp.pdbx_modified_date 2017-10-27 _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 193.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A7H _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 5OS1 _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 A7H C10 C1 C 0 1 N N N -11.219 10.050 -13.190 4.607 0.377 -0.001 C10 A7H 1 A7H C9 C2 C 0 1 Y N N -11.332 11.115 -14.215 3.110 0.206 -0.002 C9 A7H 2 A7H C8 C3 C 0 1 Y N N -12.466 14.203 -16.289 -0.583 -1.013 -0.002 C8 A7H 3 A7H C7 C4 C 0 1 Y N N -11.975 13.087 -15.633 0.720 -0.518 -0.002 C7 A7H 4 A7H C4 C5 C 0 1 Y N N -10.708 13.928 -17.927 -1.426 1.234 0.004 C4 A7H 5 A7H C5 C6 C 0 1 Y N N -10.216 12.817 -17.275 -0.159 1.730 0.003 C5 A7H 6 A7H C6 C7 C 0 1 Y N N -10.855 12.384 -16.107 0.953 0.861 0.000 C6 A7H 7 A7H C3 C8 C 0 1 Y N N -11.826 14.626 -17.442 -1.653 -0.139 -0.009 C3 A7H 8 A7H C2 C9 C 0 1 N N N -11.619 16.104 -19.322 -3.981 0.342 0.005 C2 A7H 9 A7H C1 C10 C 0 1 N N N -12.222 17.409 -19.781 -5.330 -0.382 0.003 C1 A7H 10 A7H O1 O1 O 0 1 N N N -12.285 15.722 -18.114 -2.925 -0.620 -0.008 O1 A7H 11 A7H S1 S1 S 0 1 Y N N -12.543 12.335 -14.197 2.277 -1.342 0.005 S1 A7H 12 A7H N1 N1 N 0 1 Y N N -10.545 11.299 -15.280 2.265 1.168 -0.004 N1 A7H 13 A7H H1 H1 H 0 1 N N N -10.365 9.400 -13.429 4.970 0.412 -1.028 H1 A7H 14 A7H H2 H2 H 0 1 N N N -11.066 10.507 -12.201 4.866 1.305 0.508 H2 A7H 15 A7H H3 H3 H 0 1 N N N -12.143 9.453 -13.179 5.068 -0.463 0.518 H3 A7H 16 A7H H4 H4 H 0 1 N N N -13.328 14.732 -15.910 -0.756 -2.079 0.004 H4 A7H 17 A7H H5 H5 H 0 1 N N N -10.223 14.269 -18.830 -2.266 1.914 -0.001 H5 A7H 18 A7H H6 H6 H 0 1 N N N -9.354 12.291 -17.658 -0.003 2.799 0.013 H6 A7H 19 A7H H7 H7 H 0 1 N N N -11.765 15.332 -20.092 -3.908 0.975 -0.880 H7 A7H 20 A7H H8 H8 H 0 1 N N N -10.543 16.234 -19.133 -3.901 0.958 0.900 H8 A7H 21 A7H H9 H9 H 0 1 N N N -11.732 17.733 -20.711 -5.403 -1.015 0.887 H9 A7H 22 A7H H10 H10 H 0 1 N N N -13.298 17.272 -19.963 -6.136 0.352 0.013 H10 A7H 23 A7H H11 H11 H 0 1 N N N -12.076 18.174 -19.004 -5.410 -0.998 -0.892 H11 A7H 24 # 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 A7H C1 C2 SING N N 1 A7H C2 O1 SING N N 2 A7H O1 C3 SING N N 3 A7H C4 C3 DOUB Y N 4 A7H C4 C5 SING Y N 5 A7H C3 C8 SING Y N 6 A7H C5 C6 DOUB Y N 7 A7H C8 C7 DOUB Y N 8 A7H C6 C7 SING Y N 9 A7H C6 N1 SING Y N 10 A7H C7 S1 SING Y N 11 A7H N1 C9 DOUB Y N 12 A7H C9 S1 SING Y N 13 A7H C9 C10 SING N N 14 A7H C10 H1 SING N N 15 A7H C10 H2 SING N N 16 A7H C10 H3 SING N N 17 A7H C8 H4 SING N N 18 A7H C4 H5 SING N N 19 A7H C5 H6 SING N N 20 A7H C2 H7 SING N N 21 A7H C2 H8 SING N N 22 A7H C1 H9 SING N N 23 A7H C1 H10 SING N N 24 A7H C1 H11 SING N N 25 # 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 A7H InChI InChI 1.03 "InChI=1S/C10H11NOS/c1-3-12-8-4-5-9-10(6-8)13-7(2)11-9/h4-6H,3H2,1-2H3" A7H InChIKey InChI 1.03 PKRZJVQWLOOWHD-UHFFFAOYSA-N A7H SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc2nc(C)sc2c1" A7H SMILES CACTVS 3.385 "CCOc1ccc2nc(C)sc2c1" A7H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1ccc2c(c1)sc(n2)C" A7H SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1ccc2c(c1)sc(n2)C" # 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 A7H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 6-ethoxy-2-methyl-1,3-benzothiazole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A7H "Create component" 2017-08-16 EBI A7H "Initial release" 2017-11-01 RCSB #