data_56E # _chem_comp.id 56E _chem_comp.name "ethyl N-[(5-methylthiophen-3-yl)carbonyl]glycinate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-04 _chem_comp.pdbx_modified_date 2016-07-29 _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 227.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 56E _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 5CVK _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 56E C1 C1 C 0 1 N N N 3.582 -13.566 -1.012 -0.571 0.967 -0.003 C1 56E 1 56E C4 C2 C 0 1 N N N 1.972 -12.159 -2.308 1.865 0.937 -0.002 C4 56E 2 56E C7 C3 C 0 1 Y N N 6.909 -15.252 -1.605 -4.182 0.148 0.004 C7 56E 3 56E C8 C4 C 0 1 Y N N 4.852 -14.400 -0.936 -1.872 0.279 -0.001 C8 56E 4 56E C9 C5 C 0 1 Y N N 5.826 -14.502 -1.990 -3.140 0.971 0.003 C9 56E 5 56E C10 C6 C 0 1 N N N 8.057 -15.568 -2.518 -5.623 0.589 0.002 C10 56E 6 56E C11 C7 C 0 1 N N N 0.770 -13.079 -2.190 2.974 -0.084 0.000 C11 56E 7 56E C14 C8 C 0 1 N N N -1.710 -13.237 -2.821 5.270 -0.721 0.002 C14 56E 8 56E C15 C9 C 0 1 N N N -2.898 -12.348 -2.453 6.658 -0.077 0.001 C15 56E 9 56E O11 O1 O 0 1 N N N 2.940 -13.436 0.032 -0.527 2.183 -0.001 O11 56E 10 56E C12 C10 C 0 1 Y N N 5.182 -15.115 0.249 -2.004 -1.075 -0.004 C12 56E 11 56E S11 S1 S 0 1 Y N N 6.693 -15.903 -0.015 -3.648 -1.524 -0.001 S11 56E 12 56E N7 N1 N 0 1 N N N 3.220 -12.930 -2.157 0.570 0.251 -0.001 N7 56E 13 56E O13 O2 O 0 1 N N N 0.871 -14.305 -2.020 2.710 -1.263 0.003 O13 56E 14 56E O12 O3 O 0 1 N N N -0.575 -12.543 -2.286 4.255 0.317 -0.001 O12 56E 15 56E H1 H1 H 0 1 N N N 1.962 -11.673 -3.295 1.946 1.563 0.886 H1 56E 16 56E H2 H2 H 0 1 N N N 1.921 -11.392 -1.521 1.946 1.559 -0.894 H2 56E 17 56E H3 H3 H 0 1 N N N 5.718 -14.045 -2.963 -3.230 2.047 0.005 H3 56E 18 56E H4 H4 H 0 1 N N N 8.737 -16.275 -2.021 -6.271 -0.287 -0.002 H4 56E 19 56E H5 H5 H 0 1 N N N 7.674 -16.018 -3.446 -5.822 1.184 0.894 H5 56E 20 56E H6 H6 H 0 1 N N N 8.601 -14.642 -2.757 -5.819 1.190 -0.886 H6 56E 21 56E H7 H7 H 0 1 N N N -1.810 -14.232 -2.363 5.157 -1.343 -0.887 H7 56E 22 56E H8 H8 H 0 1 N N N -1.624 -13.342 -3.913 5.157 -1.338 0.893 H8 56E 23 56E H9 H9 H 0 1 N N N -3.827 -12.804 -2.826 6.771 0.544 0.889 H9 56E 24 56E H10 H10 H 0 1 N N N -2.954 -12.245 -1.359 7.420 -0.856 0.003 H10 56E 25 56E H11 H11 H 0 1 N N N -2.768 -11.355 -2.908 6.771 0.540 -0.891 H11 56E 26 56E H12 H12 H 0 1 N N N 4.592 -15.157 1.152 -1.179 -1.771 -0.007 H12 56E 27 56E H13 H13 H 0 1 N N N 3.836 -12.988 -2.943 0.535 -0.718 0.001 H13 56E 28 # 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 56E C14 C15 SING N N 1 56E C14 O12 SING N N 2 56E C10 C7 SING N N 3 56E C4 C11 SING N N 4 56E C4 N7 SING N N 5 56E O12 C11 SING N N 6 56E C11 O13 DOUB N N 7 56E N7 C1 SING N N 8 56E C9 C7 DOUB Y N 9 56E C9 C8 SING Y N 10 56E C7 S11 SING Y N 11 56E C1 C8 SING N N 12 56E C1 O11 DOUB N N 13 56E C8 C12 DOUB Y N 14 56E S11 C12 SING Y N 15 56E C4 H1 SING N N 16 56E C4 H2 SING N N 17 56E C9 H3 SING N N 18 56E C10 H4 SING N N 19 56E C10 H5 SING N N 20 56E C10 H6 SING N N 21 56E C14 H7 SING N N 22 56E C14 H8 SING N N 23 56E C15 H9 SING N N 24 56E C15 H10 SING N N 25 56E C15 H11 SING N N 26 56E C12 H12 SING N N 27 56E N7 H13 SING N N 28 # 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 56E SMILES ACDLabs 12.01 "C(c1csc(c1)C)(=O)NCC(=O)OCC" 56E InChI InChI 1.03 "InChI=1S/C10H13NO3S/c1-3-14-9(12)5-11-10(13)8-4-7(2)15-6-8/h4,6H,3,5H2,1-2H3,(H,11,13)" 56E InChIKey InChI 1.03 PMDIXZXNNWYFNT-UHFFFAOYSA-N 56E SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CNC(=O)c1csc(C)c1" 56E SMILES CACTVS 3.385 "CCOC(=O)CNC(=O)c1csc(C)c1" 56E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOC(=O)CNC(=O)c1cc(sc1)C" 56E SMILES "OpenEye OEToolkits" 1.9.2 "CCOC(=O)CNC(=O)c1cc(sc1)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 56E "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl N-[(5-methylthiophen-3-yl)carbonyl]glycinate" 56E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "ethyl 2-[(5-methylthiophen-3-yl)carbonylamino]ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 56E "Create component" 2015-08-04 PDBJ 56E "Initial release" 2016-08-03 RCSB #