data_9UZ # _chem_comp.id 9UZ _chem_comp.name piperidine-2,6-dione _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H7 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 113.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9UZ _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 5OH4 _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 9UZ O05 O1 O 0 1 N N N 21.326 15.853 -7.490 -2.206 -1.015 -0.048 O05 9UZ 1 9UZ C04 C1 C 0 1 N N N 22.382 16.490 -7.466 -1.177 -0.380 0.040 C04 9UZ 2 9UZ N03 N1 N 0 1 N N N 23.378 16.084 -8.212 -0.000 -1.020 -0.040 N03 9UZ 3 9UZ C06 C2 C 0 1 N N N 22.598 17.714 -6.594 -1.244 1.112 0.230 C06 9UZ 4 9UZ C07 C3 C 0 1 N N N 23.711 18.619 -7.134 0.002 1.755 -0.389 C07 9UZ 5 9UZ C08 C4 C 0 1 N N N 24.944 17.861 -7.580 1.244 1.110 0.235 C08 9UZ 6 9UZ C02 C5 C 0 1 N N N 24.599 16.570 -8.265 1.176 -0.381 0.038 C02 9UZ 7 9UZ O01 O2 O 0 1 N N N 25.447 15.954 -8.888 2.205 -1.016 -0.050 O01 9UZ 8 9UZ H1 H1 H 0 1 N N N 23.187 15.310 -8.815 -0.001 -1.983 -0.158 H1 9UZ 9 9UZ H2 H2 H 0 1 N N N 21.662 18.290 -6.553 -2.137 1.502 -0.259 H2 9UZ 10 9UZ H3 H3 H 0 1 N N N 22.870 17.384 -5.581 -1.282 1.342 1.295 H3 9UZ 11 9UZ H4 H4 H 0 1 N N N 24.003 19.323 -6.341 0.003 1.586 -1.466 H4 9UZ 12 9UZ H5 H5 H 0 1 N N N 23.317 19.180 -7.994 0.000 2.826 -0.186 H5 9UZ 13 9UZ H6 H6 H 0 1 N N N 25.562 17.640 -6.698 2.139 1.500 -0.251 H6 9UZ 14 9UZ H7 H7 H 0 1 N N N 25.514 18.491 -8.278 1.279 1.341 1.299 H7 9UZ 15 # 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 9UZ O01 C02 DOUB N N 1 9UZ C02 N03 SING N N 2 9UZ C02 C08 SING N N 3 9UZ N03 C04 SING N N 4 9UZ C08 C07 SING N N 5 9UZ O05 C04 DOUB N N 6 9UZ C04 C06 SING N N 7 9UZ C07 C06 SING N N 8 9UZ N03 H1 SING N N 9 9UZ C06 H2 SING N N 10 9UZ C06 H3 SING N N 11 9UZ C07 H4 SING N N 12 9UZ C07 H5 SING N N 13 9UZ C08 H6 SING N N 14 9UZ C08 H7 SING N N 15 # 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 9UZ InChI InChI 1.03 "InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)" 9UZ InChIKey InChI 1.03 KNCYXPMJDCCGSJ-UHFFFAOYSA-N 9UZ SMILES_CANONICAL CACTVS 3.385 "O=C1CCCC(=O)N1" 9UZ SMILES CACTVS 3.385 "O=C1CCCC(=O)N1" 9UZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CC(=O)NC(=O)C1" 9UZ SMILES "OpenEye OEToolkits" 2.0.6 "C1CC(=O)NC(=O)C1" # 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 9UZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 piperidine-2,6-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 9UZ "Create component" 2017-07-14 EBI 9UZ "Initial release" 2018-10-10 RCSB #