data_1N2 # _chem_comp.id 1N2 _chem_comp.name "1,1'-ethane-1,2-diyldipyrrolidine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-06 _chem_comp.pdbx_modified_date 2016-01-29 _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 224.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1N2 _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 5CZD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 1N2 OAA O1 O 0 1 N N N 52.038 75.734 67.314 2.113 -2.251 0.218 OAA 1N2 1 1N2 CAK C1 C 0 1 N N N 52.825 75.007 66.724 2.549 -1.126 0.104 CAK 1N2 2 1N2 CAE C2 C 0 1 N N N 53.915 74.434 67.356 3.974 -0.770 -0.261 CAE 1N2 3 1N2 CAF C3 C 0 1 N N N 54.508 73.582 66.256 3.972 0.772 -0.264 CAF 1N2 4 1N2 CAL C4 C 0 1 N N N 53.732 73.857 65.142 2.546 1.126 0.098 CAL 1N2 5 1N2 OAB O2 O 0 1 N N N 53.932 73.355 64.036 2.107 2.251 0.204 OAB 1N2 6 1N2 NAO N1 N 0 1 N N N 52.724 74.668 65.434 1.844 -0.000 0.275 NAO 1N2 7 1N2 CAI C5 C 0 1 N N N 51.728 75.128 64.545 0.425 -0.001 0.636 CAI 1N2 8 1N2 CAJ C6 C 0 1 N N N 51.384 74.015 63.505 -0.425 0.001 -0.637 CAJ 1N2 9 1N2 NAP N2 N 0 1 N N N 49.942 73.914 63.155 -1.845 0.000 -0.276 NAP 1N2 10 1N2 CAM C7 C 0 1 N N N 48.965 74.321 63.982 -2.547 1.126 -0.096 CAM 1N2 11 1N2 OAC O3 O 0 1 N N N 49.124 74.824 65.085 -2.110 2.251 -0.205 OAC 1N2 12 1N2 CAG C8 C 0 1 N N N 47.730 74.127 63.511 -3.973 0.770 0.266 CAG 1N2 13 1N2 CAH C9 C 0 1 N N N 48.001 73.431 62.157 -3.973 -0.772 0.264 CAH 1N2 14 1N2 CAN C10 C 0 1 N N N 49.368 73.375 62.051 -2.548 -1.126 -0.105 CAN 1N2 15 1N2 OAD O4 O 0 1 N N N 49.900 72.860 61.068 -2.111 -2.251 -0.220 OAD 1N2 16 1N2 H1 H1 H 0 1 N N N 53.602 73.819 68.213 4.668 -1.151 0.488 H1 1N2 17 1N2 H2 H2 H 0 1 N N N 54.448 72.515 66.517 4.666 1.158 0.483 H2 1N2 18 1N2 H3 H3 H 0 1 N N N 52.096 76.020 64.016 0.199 -0.892 1.222 H3 1N2 19 1N2 H4 H4 H 0 1 N N N 50.823 75.387 65.114 0.199 0.888 1.225 H4 1N2 20 1N2 H5 H5 H 0 1 N N N 51.704 73.048 63.920 -0.199 0.892 -1.223 H5 1N2 21 1N2 H6 H6 H 0 1 N N N 51.946 74.223 62.583 -0.199 -0.888 -1.226 H6 1N2 22 1N2 H7 H7 H 0 1 N N N 47.203 75.082 63.370 -4.224 1.152 1.256 H7 1N2 23 1N2 H8 H8 H 0 1 N N N 47.573 74.016 61.330 -4.224 -1.157 1.252 H8 1N2 24 1N2 H9 H9 H 0 1 N N N 54.628 75.200 67.696 4.226 -1.158 -1.248 H9 1N2 25 1N2 H10 H10 H 0 1 N N N 55.558 73.857 66.075 4.225 1.154 -1.254 H10 1N2 26 1N2 H11 H11 H 0 1 N N N 47.145 73.481 64.181 -4.666 1.157 -0.481 H11 1N2 27 1N2 H12 H12 H 0 1 N N N 47.571 72.418 62.151 -4.667 -1.155 -0.484 H12 1N2 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 1N2 OAD CAN DOUB N N 1 1N2 CAN CAH SING N N 2 1N2 CAN NAP SING N N 3 1N2 CAH CAG SING N N 4 1N2 NAP CAJ SING N N 5 1N2 NAP CAM SING N N 6 1N2 CAJ CAI SING N N 7 1N2 CAG CAM SING N N 8 1N2 CAM OAC DOUB N N 9 1N2 OAB CAL DOUB N N 10 1N2 CAI NAO SING N N 11 1N2 CAL NAO SING N N 12 1N2 CAL CAF SING N N 13 1N2 NAO CAK SING N N 14 1N2 CAF CAE SING N N 15 1N2 CAK OAA DOUB N N 16 1N2 CAK CAE SING N N 17 1N2 CAE H1 SING N N 18 1N2 CAF H2 SING N N 19 1N2 CAI H3 SING N N 20 1N2 CAI H4 SING N N 21 1N2 CAJ H5 SING N N 22 1N2 CAJ H6 SING N N 23 1N2 CAG H7 SING N N 24 1N2 CAH H8 SING N N 25 1N2 CAE H9 SING N N 26 1N2 CAF H10 SING N N 27 1N2 CAG H11 SING N N 28 1N2 CAH H12 SING N N 29 # 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 1N2 SMILES ACDLabs 12.01 "O=C1CCC(N1CCN2C(=O)CCC2=O)=O" 1N2 InChI InChI 1.03 "InChI=1S/C10H12N2O4/c13-7-1-2-8(14)11(7)5-6-12-9(15)3-4-10(12)16/h1-6H2" 1N2 InChIKey InChI 1.03 ZFMTZVFTWHQGNQ-UHFFFAOYSA-N 1N2 SMILES_CANONICAL CACTVS 3.385 "O=C1CCC(=O)N1CCN2C(=O)CCC2=O" 1N2 SMILES CACTVS 3.385 "O=C1CCC(=O)N1CCN2C(=O)CCC2=O" 1N2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CC(=O)N(C1=O)CCN2C(=O)CCC2=O" 1N2 SMILES "OpenEye OEToolkits" 1.9.2 "C1CC(=O)N(C1=O)CCN2C(=O)CCC2=O" # 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 1N2 "SYSTEMATIC NAME" ACDLabs 12.01 "1,1'-ethane-1,2-diyldipyrrolidine-2,5-dione" 1N2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethyl]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 1N2 "Create component" 2015-08-06 PDBJ 1N2 "Initial release" 2016-02-03 RCSB #