data_CEJ # _chem_comp.id CEJ _chem_comp.name CYCLOPENTANE-1,3-DIONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-26 _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 98.100 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CEJ _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 ? _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 CEJ C1 C1 C 0 1 N N N 5.497 17.355 -7.265 -0.733 1.271 -0.109 C1 CEJ 1 CEJ O3 O3 O 0 1 N N N 5.185 18.822 -9.139 -2.335 -0.557 -0.180 O3 CEJ 2 CEJ C2 C2 C 0 1 N N N 5.694 18.637 -8.045 -1.209 -0.161 -0.001 C2 CEJ 3 CEJ C7 C7 C 0 1 N N N 7.027 18.893 -6.183 1.215 -0.179 0.036 C7 CEJ 4 CEJ C5 C5 C 0 1 N N N 6.399 17.526 -6.008 0.773 1.263 0.202 C5 CEJ 5 CEJ O8 O8 O 0 1 N N N 7.844 19.347 -5.392 2.305 -0.581 -0.292 O8 CEJ 6 CEJ C10 C10 C 0 1 N N N 6.612 19.623 -7.414 -0.012 -1.005 0.379 C10 CEJ 7 CEJ H1C1 1H1C H 0 0 N N N 5.702 16.429 -7.851 -0.903 1.646 -1.118 H1C1 CEJ 8 CEJ H1C2 2H1C H 0 0 N N N 4.432 17.121 -7.034 -1.259 1.894 0.614 H1C2 CEJ 9 CEJ H5C1 1H5C H 0 0 N N N 7.134 16.701 -5.858 1.307 1.904 -0.500 H5C1 CEJ 10 CEJ H5C2 2H5C H 0 0 N N N 5.863 17.390 -5.040 0.949 1.596 1.225 H5C2 CEJ 11 CEJ H101 1H10 H 0 0 N N N 6.179 20.636 -7.244 -0.027 -1.228 1.446 H101 CEJ 12 CEJ H102 2H10 H 0 0 N N N 7.447 19.979 -8.061 -0.013 -1.930 -0.198 H102 CEJ 13 # 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 CEJ C1 C2 SING N N 1 CEJ C1 C5 SING N N 2 CEJ C1 H1C1 SING N N 3 CEJ C1 H1C2 SING N N 4 CEJ O3 C2 DOUB N N 5 CEJ C2 C10 SING N N 6 CEJ C7 C5 SING N N 7 CEJ C7 O8 DOUB N N 8 CEJ C7 C10 SING N N 9 CEJ C5 H5C1 SING N N 10 CEJ C5 H5C2 SING N N 11 CEJ C10 H101 SING N N 12 CEJ C10 H102 SING N N 13 # 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 CEJ SMILES ACDLabs 10.04 "O=C1CC(=O)CC1" CEJ SMILES_CANONICAL CACTVS 3.341 "O=C1CCC(=O)C1" CEJ SMILES CACTVS 3.341 "O=C1CCC(=O)C1" CEJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CC(=O)CC1=O" CEJ SMILES "OpenEye OEToolkits" 1.5.0 "C1CC(=O)CC1=O" CEJ InChI InChI 1.03 "InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2" CEJ InChIKey InChI 1.03 LOGSONSNCYTHPS-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 CEJ "SYSTEMATIC NAME" ACDLabs 10.04 cyclopentane-1,3-dione CEJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 cyclopentane-1,3-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 CEJ "Create component" 2006-03-26 EBI CEJ "Modify descriptor" 2011-06-04 RCSB #