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 
# 
