data_T7A # _chem_comp.id T7A _chem_comp.name "N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide" _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 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-20 _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 T7A _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 5RFJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 T7A N1 N1 N 0 1 Y N N 7.168 -4.606 23.460 0.058 -0.968 -0.000 N1 T7A 1 T7A C4 C1 C 0 1 Y N N 4.294 -6.635 24.476 -1.656 2.184 0.000 C4 T7A 2 T7A C5 C2 C 0 1 Y N N 5.218 -5.907 23.736 -0.667 1.202 -0.000 C5 T7A 3 T7A C6 C3 C 0 1 Y N N 6.643 -4.598 22.268 1.227 -0.428 -0.000 C6 T7A 4 T7A C7 C4 C 0 1 N N N 6.702 -3.695 19.997 3.594 -0.463 0.000 C7 T7A 5 T7A C8 C5 C 0 1 N N N 7.506 -2.803 19.082 4.894 -1.225 0.000 C8 T7A 6 T7A N N2 N 0 1 N N N 7.203 -3.836 21.263 2.423 -1.129 -0.000 N T7A 7 T7A C C6 C 0 1 N N N 7.792 -4.746 27.610 -4.161 -2.076 0.001 C T7A 8 T7A O O1 O 0 1 N N N 7.628 -4.819 26.194 -2.759 -1.800 0.000 O T7A 9 T7A C1 C7 C 0 1 Y N N 6.520 -5.433 25.699 -2.388 -0.493 -0.000 C1 T7A 10 T7A C2 C8 C 0 1 Y N N 5.604 -6.162 26.454 -3.349 0.492 -0.000 C2 T7A 11 T7A C3 C9 C 0 1 Y N N 4.501 -6.754 25.833 -2.987 1.831 -0.000 C3 T7A 12 T7A C9 C10 C 0 1 Y N N 6.337 -5.299 24.325 -1.014 -0.151 -0.000 C9 T7A 13 T7A O1 O2 O 0 1 N N N 5.678 -4.257 19.644 3.602 0.750 0.001 O1 T7A 14 T7A S S1 S 0 1 Y N N 5.223 -5.587 22.022 1.091 1.325 -0.000 S T7A 15 T7A H5 H1 H 0 1 N N N 3.439 -7.094 24.002 -1.377 3.228 0.000 H5 T7A 16 T7A H9 H2 H 0 1 N N N 7.022 -2.758 18.095 5.208 -1.408 -1.028 H9 T7A 17 T7A H7 H3 H 0 1 N N N 7.559 -1.791 19.510 5.658 -0.641 0.514 H7 T7A 18 T7A H8 H4 H 0 1 N N N 8.522 -3.209 18.974 4.758 -2.177 0.513 H8 T7A 19 T7A H6 H5 H 0 1 N N N 8.047 -3.345 21.478 2.416 -2.099 -0.001 H6 T7A 20 T7A H1 H6 H 0 1 N N N 8.731 -4.223 27.844 -4.319 -3.155 0.001 H1 T7A 21 T7A H2 H7 H 0 1 N N N 6.947 -4.196 28.049 -4.617 -1.642 0.891 H2 T7A 22 T7A H H8 H 0 1 N N N 7.824 -5.763 28.028 -4.617 -1.643 -0.889 H T7A 23 T7A H3 H9 H 0 1 N N N 5.746 -6.270 27.519 -4.394 0.221 -0.001 H3 T7A 24 T7A H4 H10 H 0 1 N N N 3.797 -7.316 26.429 -3.748 2.596 0.001 H4 T7A 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 T7A O C SING N N 1 T7A C1 O SING N N 2 T7A C1 C2 SING Y N 3 T7A C3 C2 DOUB Y N 4 T7A C4 C3 SING Y N 5 T7A C5 C4 DOUB Y N 6 T7A S C5 SING Y N 7 T7A C6 S SING Y N 8 T7A N C6 SING N N 9 T7A C7 N SING N N 10 T7A O1 C7 DOUB N N 11 T7A C7 C8 SING N N 12 T7A C6 N1 DOUB Y N 13 T7A N1 C9 SING Y N 14 T7A C9 C1 DOUB Y N 15 T7A C9 C5 SING Y N 16 T7A C4 H5 SING N N 17 T7A C8 H9 SING N N 18 T7A C8 H7 SING N N 19 T7A C8 H8 SING N N 20 T7A N H6 SING N N 21 T7A C H1 SING N N 22 T7A C H2 SING N N 23 T7A C H SING N N 24 T7A C2 H3 SING N N 25 T7A C3 H4 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 T7A SMILES ACDLabs 12.01 "n2c1c(cccc1OC)sc2NC(C)=O" T7A InChI InChI 1.03 "InChI=1S/C10H10N2O2S/c1-6(13)11-10-12-9-7(14-2)4-3-5-8(9)15-10/h3-5H,1-2H3,(H,11,12,13)" T7A InChIKey InChI 1.03 AQDZPXNDPBKKSZ-UHFFFAOYSA-N T7A SMILES_CANONICAL CACTVS 3.385 "COc1cccc2sc(NC(C)=O)nc12" T7A SMILES CACTVS 3.385 "COc1cccc2sc(NC(C)=O)nc12" T7A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1nc2c(cccc2s1)OC" T7A SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1nc2c(cccc2s1)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 T7A "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide" T7A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(4-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 T7A "Create component" 2020-03-16 RCSB T7A "Initial release" 2020-03-25 RCSB ##