data_CGN
# 
_chem_comp.id                                    CGN 
_chem_comp.name                                  5-OXO-PYRROLIDINE-2-CARBALDEHYDE 
_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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                     CGN 
_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        3CAO 
_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 
CGN CB  CB  C 0 1 N N N 2.020  80.009 42.647 1.583  -0.216 -0.054 CB  CGN 1  
CGN CG  CG  C 0 1 N N N 3.388  79.920 43.616 1.148  -0.185 1.428  CG  CGN 2  
CGN CD  CD  C 0 1 N N N 3.389  81.334 43.809 -0.350 0.015  1.371  CD  CGN 3  
CGN N   N   N 0 1 N N N 2.506  82.164 43.319 -0.714 0.445  0.149  N   CGN 4  
CGN OE1 OE1 O 0 1 N N N 4.701  82.004 43.998 -1.112 -0.179 2.294  OE1 CGN 5  
CGN C   C   C 0 1 N N N 0.471  80.858 44.171 0.147  0.015  -2.093 C   CGN 6  
CGN CA  CA  C 0 1 N N S 1.200  81.291 43.095 0.450  0.587  -0.731 CA  CGN 7  
CGN O   O   O 0 1 N N N -0.594 80.128 44.115 -0.951 -0.424 -2.331 O   CGN 8  
CGN HB1 1HB H 0 1 N N N 2.258  80.004 41.557 1.614  -1.239 -0.431 HB1 CGN 9  
CGN HB2 2HB H 0 1 N N N 1.411  79.074 42.667 2.545  0.276  -0.189 HB2 CGN 10 
CGN HG1 1HG H 0 1 N N N 3.385  79.247 44.505 1.388  -1.130 1.916  HG1 CGN 11 
CGN HG2 2HG H 0 1 N N N 4.304  79.421 43.223 1.625  0.645  1.948  HG2 CGN 12 
CGN HN  HN  H 0 1 N N N 2.749  83.142 43.166 -1.628 0.634  -0.114 HN  CGN 13 
CGN H   H   H 0 1 N N N 0.775  81.127 45.196 0.914  -0.004 -2.853 H   CGN 14 
CGN HA  HA  H 0 1 N N N 0.438  81.832 42.487 0.732  1.636  -0.818 HA  CGN 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 
CGN CB CG  SING N N 1  
CGN CB CA  SING N N 2  
CGN CB HB1 SING N N 3  
CGN CB HB2 SING N N 4  
CGN CG CD  SING N N 5  
CGN CG HG1 SING N N 6  
CGN CG HG2 SING N N 7  
CGN CD N   SING N N 8  
CGN CD OE1 DOUB N N 9  
CGN N  CA  SING N N 10 
CGN N  HN  SING N N 11 
CGN C  CA  SING N N 12 
CGN C  O   DOUB N N 13 
CGN C  H   SING N N 14 
CGN CA HA  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 
CGN SMILES           ACDLabs              10.04 O=CC1NC(=O)CC1                                                         
CGN InChI            InChI                1.02b InChI=1/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)/t4-/m0/s1/f/h6H 
CGN InChIKey         InChI                1.02b XBGYMVTXOUKXLG-DQJLXCGKDZ                                              
CGN SMILES_CANONICAL CACTVS               3.341 O=C[C@@H]1CCC(=O)N1                                                    
CGN SMILES           CACTVS               3.341 O=C[CH]1CCC(=O)N1                                                      
CGN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CC(=O)N[C@@H]1C=O                                                    
CGN SMILES           "OpenEye OEToolkits" 1.5.0 C1CC(=O)NC1C=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 
CGN "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-5-oxopyrrolidine-2-carbaldehyde 
CGN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-5-oxopyrrolidine-2-carbaldehyde 
# 
