data_7QQ # _chem_comp.id 7QQ _chem_comp.name "N-(5-methoxy-1,3-benzothiazol-2-yl)ethanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-08 _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 222.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7QQ _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 5A4E _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 7QQ CAB CAB C 0 1 N N N -41.277 1.024 -27.799 5.308 -0.731 -0.001 CAB 7QQ 1 7QQ CAK CAK C 0 1 N N N -39.783 1.258 -27.561 3.902 -0.190 -0.000 CAK 7QQ 2 7QQ OAC OAC O 0 1 N N N -38.932 0.630 -28.191 3.713 1.008 -0.003 OAC 7QQ 3 7QQ NAH NAH N 0 1 N N N -39.492 2.181 -26.635 2.854 -1.038 0.002 NAH 7QQ 4 7QQ CAM CAM C 0 1 Y N N -40.512 2.787 -26.029 1.561 -0.540 0.003 CAM 7QQ 5 7QQ SAJ SAJ S 0 1 Y N N -40.460 4.261 -25.454 1.142 1.167 -0.001 SAJ 7QQ 6 7QQ NAG NAG N 0 1 Y N N -41.721 2.269 -25.799 0.495 -1.264 0.000 NAG 7QQ 7 7QQ CAN CAN C 0 1 Y N N -42.564 3.109 -25.157 -0.696 -0.633 0.001 CAN 7QQ 8 7QQ CAF CAF C 0 1 Y N N -43.829 2.889 -24.788 -1.991 -1.193 -0.001 CAF 7QQ 9 7QQ CAO CAO C 0 1 Y N N -41.996 4.301 -24.884 -0.573 0.760 0.002 CAO 7QQ 10 7QQ CAE CAE C 0 1 Y N N -42.657 5.272 -24.254 -1.706 1.569 0.001 CAE 7QQ 11 7QQ CAD CAD C 0 1 Y N N -43.970 5.083 -23.855 -2.962 1.005 0.004 CAD 7QQ 12 7QQ CAL CAL C 0 1 Y N N -44.569 3.867 -24.129 -3.101 -0.379 -0.000 CAL 7QQ 13 7QQ OAI OAI O 0 1 N N N -45.858 3.645 -23.748 -4.343 -0.933 -0.002 OAI 7QQ 14 7QQ CAA CAA C 0 1 N N N -46.600 2.974 -24.768 -5.454 -0.034 -0.001 CAA 7QQ 15 7QQ HAB1 HAB1 H 0 0 N N N -41.409 0.254 -28.573 6.016 0.098 -0.003 HAB1 7QQ 16 7QQ HAB2 HAB2 H 0 0 N N N -41.749 0.688 -26.864 5.464 -1.339 0.891 HAB2 7QQ 17 7QQ HAB3 HAB3 H 0 0 N N N -41.747 1.962 -28.130 5.462 -1.343 -0.889 HAB3 7QQ 18 7QQ HAH HAH H 0 1 N N N -38.545 2.407 -26.407 3.005 -1.996 0.004 HAH 7QQ 19 7QQ HAF HAF H 0 1 N N N -44.286 1.935 -25.005 -2.111 -2.266 -0.004 HAF 7QQ 20 7QQ HAE HAE H 0 1 N N N -42.166 6.213 -24.053 -1.599 2.644 -0.002 HAE 7QQ 21 7QQ HAD HAD H 0 1 N N N -44.512 5.865 -23.343 -3.838 1.636 0.003 HAD 7QQ 22 7QQ HAA1 HAA1 H 0 0 N N N -47.633 2.813 -24.425 -5.413 0.596 -0.890 HAA1 7QQ 23 7QQ HAA2 HAA2 H 0 0 N N N -46.609 3.589 -25.680 -6.383 -0.604 -0.003 HAA2 7QQ 24 7QQ HAA3 HAA3 H 0 0 N N N -46.130 2.003 -24.985 -5.414 0.592 0.891 HAA3 7QQ 25 # 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 7QQ CAB CAK SING N N 1 7QQ CAK OAC DOUB N N 2 7QQ CAK NAH SING N N 3 7QQ NAH CAM SING N N 4 7QQ CAM SAJ SING Y N 5 7QQ CAM NAG DOUB Y N 6 7QQ SAJ CAO SING Y N 7 7QQ NAG CAN SING Y N 8 7QQ CAN CAF DOUB Y N 9 7QQ CAN CAO SING Y N 10 7QQ CAF CAL SING Y N 11 7QQ CAO CAE DOUB Y N 12 7QQ CAE CAD SING Y N 13 7QQ CAD CAL DOUB Y N 14 7QQ CAL OAI SING N N 15 7QQ OAI CAA SING N N 16 7QQ CAB HAB1 SING N N 17 7QQ CAB HAB2 SING N N 18 7QQ CAB HAB3 SING N N 19 7QQ NAH HAH SING N N 20 7QQ CAF HAF SING N N 21 7QQ CAE HAE SING N N 22 7QQ CAD HAD SING N N 23 7QQ CAA HAA1 SING N N 24 7QQ CAA HAA2 SING N N 25 7QQ CAA HAA3 SING N N 26 # 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 7QQ InChI InChI 1.03 "InChI=1S/C10H10N2O2S/c1-6(13)11-10-12-8-5-7(14-2)3-4-9(8)15-10/h3-5H,1-2H3,(H,11,12,13)" 7QQ InChIKey InChI 1.03 ZKNFVQNHIHCHEW-UHFFFAOYSA-N 7QQ SMILES_CANONICAL CACTVS 3.385 "COc1ccc2sc(NC(C)=O)nc2c1" 7QQ SMILES CACTVS 3.385 "COc1ccc2sc(NC(C)=O)nc2c1" 7QQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2cc(ccc2s1)OC" 7QQ SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2cc(ccc2s1)OC" # 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 7QQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(5-methoxy-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 7QQ "Create component" 2015-06-08 EBI 7QQ "Initial release" 2016-06-29 RCSB #