data_NEN # _chem_comp.id NEN _chem_comp.name 1-ETHYL-PYRROLIDINE-2,5-DIONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 127.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NEN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1CR5 _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 NEN O1 O1 O 0 1 N N N 14.581 15.756 42.631 -2.250 0.175 -0.005 O1 NEN 1 NEN N1 N1 N 0 1 N N N 15.712 17.646 43.391 0.000 0.231 0.256 N1 NEN 2 NEN C1 C1 C 0 1 N N N 15.662 17.293 41.080 -0.775 -0.253 -1.882 C1 NEN 3 NEN O2 O2 O 0 1 N N N 16.857 19.666 43.491 2.251 0.174 -0.016 O2 NEN 4 NEN C2 C2 C 0 1 N N N 15.231 16.777 42.408 -1.126 0.073 -0.447 C2 NEN 5 NEN C3 C3 C 0 1 N N N 16.309 18.785 42.852 1.125 0.074 -0.453 C3 NEN 6 NEN C4 C4 C 0 1 N N N 16.173 18.718 41.315 0.766 -0.256 -1.885 C4 NEN 7 NEN C5 C5 C 0 1 N N N 15.634 17.400 44.833 0.004 0.556 1.685 C5 NEN 8 NEN C6 C6 C 0 1 N N N 16.877 16.674 45.349 0.003 -0.737 2.502 C6 NEN 9 NEN H11 1H1 H 0 1 N N N 16.404 16.635 40.569 -1.161 -1.235 -2.158 H11 NEN 10 NEN H12 2H1 H 0 1 N N N 14.865 17.231 40.302 -1.159 0.513 -2.555 H12 NEN 11 NEN H41 1H4 H 0 1 N N N 17.099 18.979 40.752 1.148 -1.239 -2.162 H41 NEN 12 NEN H42 2H4 H 0 1 N N N 15.540 19.519 40.867 1.150 0.509 -2.560 H42 NEN 13 NEN H51 1H5 H 0 1 N N N 15.450 18.343 45.397 -0.884 1.139 1.927 H51 NEN 14 NEN H52 2H5 H 0 1 N N N 14.701 16.851 45.102 0.895 1.136 1.923 H52 NEN 15 NEN H61 1H6 H 0 1 N N N 16.817 16.486 46.446 0.006 -0.495 3.565 H61 NEN 16 NEN H62 2H6 H 0 1 N N N 17.060 15.730 44.784 -0.887 -1.317 2.263 H62 NEN 17 NEN H63 3H6 H 0 1 N N N 17.809 17.222 45.079 0.892 -1.320 2.260 H63 NEN 18 # 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 NEN O1 C2 DOUB N N 1 NEN N1 C2 SING N N 2 NEN N1 C3 SING N N 3 NEN N1 C5 SING N N 4 NEN C1 C2 SING N N 5 NEN C1 C4 SING N N 6 NEN C1 H11 SING N N 7 NEN C1 H12 SING N N 8 NEN O2 C3 DOUB N N 9 NEN C3 C4 SING N N 10 NEN C4 H41 SING N N 11 NEN C4 H42 SING N N 12 NEN C5 C6 SING N N 13 NEN C5 H51 SING N N 14 NEN C5 H52 SING N N 15 NEN C6 H61 SING N N 16 NEN C6 H62 SING N N 17 NEN C6 H63 SING N N 18 # 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 NEN SMILES ACDLabs 10.04 "O=C1N(C(=O)CC1)CC" NEN SMILES_CANONICAL CACTVS 3.341 "CCN1C(=O)CCC1=O" NEN SMILES CACTVS 3.341 "CCN1C(=O)CCC1=O" NEN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN1C(=O)CCC1=O" NEN SMILES "OpenEye OEToolkits" 1.5.0 "CCN1C(=O)CCC1=O" NEN InChI InChI 1.03 "InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3" NEN InChIKey InChI 1.03 GHAZCVNUKKZTLG-UHFFFAOYSA-N # 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 NEN "SYSTEMATIC NAME" ACDLabs 10.04 1-ethylpyrrolidine-2,5-dione NEN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-ethylpyrrolidine-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 NEN "Create component" 1999-08-17 RCSB NEN "Modify descriptor" 2011-06-04 RCSB #