data_9V2 # _chem_comp.id 9V2 _chem_comp.name "(3~{S})-3-ethyl-3-methyl-pyrrolidine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-14 _chem_comp.pdbx_modified_date 2018-10-05 _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 141.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9V2 _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 5OH3 _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 9V2 O1 O1 O 0 1 N N N 26.212 15.961 -8.457 0.889 -1.866 0.260 O1 9V2 1 9V2 C4 C1 C 0 1 N N N 25.132 16.441 -8.152 0.119 -0.937 0.145 C4 9V2 2 9V2 N N1 N 0 1 N N N 23.945 15.823 -8.266 -1.202 -1.044 -0.048 N 9V2 3 9V2 C1 C2 C 0 1 N N S 24.949 17.823 -7.573 0.497 0.527 0.202 C1 9V2 4 9V2 C3 C3 C 0 1 N N N 24.960 18.875 -8.684 1.472 0.876 -0.924 C3 9V2 5 9V2 C7 C4 C 0 1 N N N 26.233 18.931 -9.514 2.754 0.057 -0.761 C7 9V2 6 9V2 C5 C5 C 0 1 N N N 26.017 18.173 -6.564 1.099 0.874 1.565 C5 9V2 7 9V2 C2 C6 C 0 1 N N N 23.543 17.674 -6.967 -0.848 1.255 0.002 C2 9V2 8 9V2 C6 C7 C 0 1 N N N 23.044 16.360 -7.563 -1.844 0.126 -0.144 C6 9V2 9 9V2 O2 O2 O 0 1 N N N 21.923 15.882 -7.376 -3.036 0.261 -0.319 O2 9V2 10 9V2 H1 H1 H 0 1 N N N 23.791 15.023 -8.846 -1.655 -1.899 -0.112 H1 9V2 11 9V2 H2 H2 H 0 1 N N N 24.814 19.861 -8.219 1.014 0.646 -1.886 H2 9V2 12 9V2 H3 H3 H 0 1 N N N 24.121 18.661 -9.363 1.711 1.939 -0.881 H3 9V2 13 9V2 H4 H4 H 0 1 N N N 26.138 19.715 -10.280 3.212 0.288 0.201 H4 9V2 14 9V2 H5 H5 H 0 1 N N N 27.087 19.159 -8.860 2.515 -1.005 -0.804 H5 9V2 15 9V2 H6 H6 H 0 1 N N N 26.395 17.959 -10.003 3.449 0.306 -1.563 H6 9V2 16 9V2 H7 H7 H 0 1 N N N 26.021 17.424 -5.758 2.000 0.281 1.726 H7 9V2 17 9V2 H8 H8 H 0 1 N N N 26.999 18.184 -7.059 1.353 1.934 1.591 H8 9V2 18 9V2 H9 H9 H 0 1 N N N 25.809 19.167 -6.140 0.375 0.655 2.349 H9 9V2 19 9V2 H10 H10 H 0 1 N N N 23.591 17.617 -5.870 -1.087 1.865 0.873 H10 9V2 20 9V2 H11 H11 H 0 1 N N N 22.895 18.512 -7.263 -0.821 1.869 -0.899 H11 9V2 21 # 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 9V2 C7 C3 SING N N 1 9V2 C3 C1 SING N N 2 9V2 O1 C4 DOUB N N 3 9V2 N C4 SING N N 4 9V2 N C6 SING N N 5 9V2 C4 C1 SING N N 6 9V2 C1 C2 SING N N 7 9V2 C1 C5 SING N N 8 9V2 C6 O2 DOUB N N 9 9V2 C6 C2 SING N N 10 9V2 N H1 SING N N 11 9V2 C3 H2 SING N N 12 9V2 C3 H3 SING N N 13 9V2 C7 H4 SING N N 14 9V2 C7 H5 SING N N 15 9V2 C7 H6 SING N N 16 9V2 C5 H7 SING N N 17 9V2 C5 H8 SING N N 18 9V2 C5 H9 SING N N 19 9V2 C2 H10 SING N N 20 9V2 C2 H11 SING N N 21 # 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 9V2 InChI InChI 1.03 "InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m0/s1" 9V2 InChIKey InChI 1.03 HAPOVYFOVVWLRS-ZETCQYMHSA-N 9V2 SMILES_CANONICAL CACTVS 3.385 "CC[C@@]1(C)CC(=O)NC1=O" 9V2 SMILES CACTVS 3.385 "CC[C]1(C)CC(=O)NC1=O" 9V2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@]1(CC(=O)NC1=O)C" 9V2 SMILES "OpenEye OEToolkits" 2.0.6 "CCC1(CC(=O)NC1=O)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 9V2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-3-ethyl-3-methyl-pyrrolidine-2,5-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9V2 "Create component" 2017-07-14 EBI 9V2 "Initial release" 2018-10-10 RCSB #