data_DEW # _chem_comp.id DEW _chem_comp.name "2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 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 2018-01-16 _chem_comp.pdbx_modified_date 2018-03-16 _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 196.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DEW _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 6FI0 _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 DEW C4 C1 C 0 1 Y N N 35.887 18.378 53.878 -1.533 0.529 -0.067 C4 DEW 1 DEW C5 C2 C 0 1 N N N 37.139 17.132 52.299 0.326 -0.860 0.915 C5 DEW 2 DEW C6 C3 C 0 1 N N N 36.881 19.698 52.171 0.509 1.654 0.780 C6 DEW 3 DEW C7 C4 C 0 1 N N N 36.744 19.492 53.640 -0.708 1.796 -0.139 C7 DEW 4 DEW C8 C5 C 0 1 N N N 37.441 18.449 50.145 2.349 0.212 0.041 C8 DEW 5 DEW C9 C6 C 0 1 N N N 37.745 17.126 49.393 2.947 -1.154 -0.177 C9 DEW 6 DEW N1 N1 N 0 1 N N N 37.179 18.396 51.476 1.110 0.331 0.559 N1 DEW 7 DEW N2 N2 N 0 1 N N N 37.801 17.341 47.934 4.294 -1.014 -0.746 N2 DEW 8 DEW C3 C7 C 0 1 Y N N 36.085 17.204 53.224 -1.091 -0.658 0.391 C3 DEW 9 DEW S1 S1 S 0 1 Y N N 34.572 18.130 54.900 -3.210 0.384 -0.578 S1 DEW 10 DEW C1 C8 C 0 1 Y N N 34.289 16.558 54.472 -3.234 -1.316 -0.136 C1 DEW 11 DEW C2 C9 C 0 1 Y N N 35.206 16.223 53.552 -2.045 -1.669 0.342 C2 DEW 12 DEW O1 O1 O 0 1 N N N 37.453 19.514 49.524 2.983 1.204 -0.248 O1 DEW 13 DEW H1 H1 H 0 1 N N N 36.985 16.268 51.636 0.767 -1.744 0.455 H1 DEW 14 DEW H2 H2 H 0 1 N N N 38.091 17.016 52.838 0.306 -0.979 1.998 H2 DEW 15 DEW H3 H3 H 0 1 N N N 37.702 20.405 51.981 1.237 2.431 0.546 H3 DEW 16 DEW H4 H4 H 0 1 N N N 35.942 20.112 51.775 0.195 1.748 1.820 H4 DEW 17 DEW H5 H5 H 0 1 N N N 37.734 19.295 54.078 -0.374 1.956 -1.164 H5 DEW 18 DEW H6 H6 H 0 1 N N N 36.312 20.393 54.099 -1.313 2.644 0.185 H6 DEW 19 DEW H7 H7 H 0 1 N N N 36.954 16.396 49.618 3.007 -1.681 0.775 H7 DEW 20 DEW H8 H8 H 0 1 N N N 38.714 16.734 49.735 2.319 -1.719 -0.866 H8 DEW 21 DEW H9 H9 H 0 1 N N N 37.998 16.474 47.476 4.716 -1.917 -0.902 H9 DEW 22 DEW H10 H10 H 0 1 N N N 36.921 17.694 47.615 4.272 -0.473 -1.598 H10 DEW 23 DEW H12 H12 H 0 1 N N N 33.510 15.919 54.861 -4.084 -1.975 -0.241 H12 DEW 24 DEW H13 H13 H 0 1 N N N 35.242 15.241 53.104 -1.834 -2.675 0.674 H13 DEW 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 DEW N2 C9 SING N N 1 DEW C9 C8 SING N N 2 DEW O1 C8 DOUB N N 3 DEW C8 N1 SING N N 4 DEW N1 C6 SING N N 5 DEW N1 C5 SING N N 6 DEW C6 C7 SING N N 7 DEW C5 C3 SING N N 8 DEW C3 C2 SING Y N 9 DEW C3 C4 DOUB Y N 10 DEW C2 C1 DOUB Y N 11 DEW C7 C4 SING N N 12 DEW C4 S1 SING Y N 13 DEW C1 S1 SING Y N 14 DEW C5 H1 SING N N 15 DEW C5 H2 SING N N 16 DEW C6 H3 SING N N 17 DEW C6 H4 SING N N 18 DEW C7 H5 SING N N 19 DEW C7 H6 SING N N 20 DEW C9 H7 SING N N 21 DEW C9 H8 SING N N 22 DEW N2 H9 SING N N 23 DEW N2 H10 SING N N 24 DEW C1 H12 SING N N 25 DEW C2 H13 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 DEW InChI InChI 1.03 "InChI=1S/C9H12N2OS/c10-5-9(12)11-3-1-8-7(6-11)2-4-13-8/h2,4H,1,3,5-6,10H2" DEW InChIKey InChI 1.03 NRRHFNCSXNXKHA-UHFFFAOYSA-N DEW SMILES_CANONICAL CACTVS 3.385 "NCC(=O)N1CCc2sccc2C1" DEW SMILES CACTVS 3.385 "NCC(=O)N1CCc2sccc2C1" DEW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1csc2c1CN(CC2)C(=O)CN" DEW SMILES "OpenEye OEToolkits" 2.0.6 "c1csc2c1CN(CC2)C(=O)CN" # 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 DEW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DEW "Create component" 2018-01-16 EBI DEW "Other modification" 2018-02-26 EBI DEW "Initial release" 2018-03-21 RCSB #