data_OCQ
# 
_chem_comp.id                                    OCQ 
_chem_comp.name                                  (3S)-3-[(2S)-2-AMINO-4-HYDROXY-3-OXOBUTYL]PYRROLIDIN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H14 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        186.208 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OCQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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                  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 
OCQ OAD  OAD  O 0 1 N N N -18.492 -39.175 2.551  -1.931 -1.737 0.617  OAD  OCQ 1  
OCQ CD2  CD2  C 0 1 N N N -19.262 -39.159 1.601  -2.170 -0.607 0.247  CD2  OCQ 2  
OCQ NAH  NAH  N 0 1 N N N -19.129 -38.328 0.558  -3.121 -0.273 -0.643 NAH  OCQ 3  
OCQ CAE  CAE  C 0 1 N N N -20.225 -38.535 -0.404 -3.145 1.176  -0.879 CAE  OCQ 4  
OCQ CD1  CD1  C 0 1 N N N -21.249 -39.416 0.335  -2.367 1.799  0.301  CD1  OCQ 5  
OCQ CG   CG   C 0 1 N N S -20.495 -40.037 1.529  -1.446 0.633  0.724  CG   OCQ 6  
OCQ CB   CB   C 0 1 N N N -20.124 -41.526 1.675  -0.084 0.754  0.038  CB   OCQ 7  
OCQ CA   CA   C 0 1 N N S -21.409 -42.294 2.087  0.821  -0.391 0.494  CA   OCQ 8  
OCQ N    N    N 0 1 N N N -22.018 -41.863 3.386  0.265  -1.669 0.030  N    OCQ 9  
OCQ C    C    C 0 1 N N N -21.198 -43.819 2.219  2.200  -0.204 -0.085 C    OCQ 10 
OCQ O    O    O 0 1 N N N -20.395 -44.327 1.123  2.534  -0.827 -1.064 O    OCQ 11 
OCQ CMK  CMK  C 0 1 N N N -22.560 -44.563 2.237  3.162  0.762  0.557  CMK  OCQ 12 
OCQ OMP  OMP  O 0 1 N N N -22.980 -44.816 3.582  4.393  0.763  -0.169 OMP  OCQ 13 
OCQ HMP  HMP  H 0 1 N N N -22.218 -44.872 4.147  5.061  1.363  0.189  HMP  OCQ 14 
OCQ HMK1 1HMK H 0 0 N N N -23.316 -43.941 1.735  2.733  1.764  0.546  HMK1 OCQ 15 
OCQ HMK2 2HMK H 0 0 N N N -22.446 -45.524 1.714  3.348  0.458  1.587  HMK2 OCQ 16 
OCQ HA   HA   H 0 1 N N N -22.084 -42.046 1.255  0.882  -0.396 1.582  HA   OCQ 17 
OCQ HN1  1HN  H 0 1 N N N -21.300 -41.767 4.076  0.199  -1.691 -0.977 HN1  OCQ 18 
OCQ HN2  2HN  H 0 1 N N N -22.481 -40.985 3.262  0.810  -2.447 0.373  HN2  OCQ 19 
OCQ HB1  1HB  H 0 1 N N N -19.741 -41.915 0.720  -0.216 0.705  -1.043 HB1  OCQ 20 
OCQ HB2  2HB  H 0 1 N N N -19.339 -41.654 2.435  0.374  1.707  0.304  HB2  OCQ 21 
OCQ HG   HG   H 0 1 N N N -21.229 -40.058 2.348  -1.328 0.612  1.807  HG   OCQ 22 
OCQ HAH  HAH  H 0 1 N N N -18.391 -37.662 0.448  -3.715 -0.907 -1.073 HAH  OCQ 23 
OCQ HAE1 1HAE H 0 0 N N N -20.674 -37.576 -0.701 -2.653 1.412  -1.822 HAE1 OCQ 24 
OCQ HAE2 2HAE H 0 0 N N N -19.871 -39.009 -1.332 -4.173 1.539  -0.888 HAE2 OCQ 25 
OCQ HD11 1HD1 H 0 0 N N N -22.099 -38.812 0.685  -1.784 2.660  -0.027 HD11 OCQ 26 
OCQ HD12 2HD1 H 0 0 N N N -21.661 -40.192 -0.326 -3.041 2.072  1.113  HD12 OCQ 27 
# 
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 
OCQ OAD CD2  DOUB N N 1  
OCQ CD2 CG   SING N N 2  
OCQ CD2 NAH  SING N N 3  
OCQ NAH HAH  SING N N 4  
OCQ NAH CAE  SING N N 5  
OCQ CAE HAE1 SING N N 6  
OCQ CAE HAE2 SING N N 7  
OCQ CAE CD1  SING N N 8  
OCQ CD1 CG   SING N N 9  
OCQ CD1 HD11 SING N N 10 
OCQ CD1 HD12 SING N N 11 
OCQ CG  CB   SING N N 12 
OCQ CG  HG   SING N N 13 
OCQ CB  CA   SING N N 14 
OCQ CB  HB1  SING N N 15 
OCQ CB  HB2  SING N N 16 
OCQ CA  C    SING N N 17 
OCQ CA  HA   SING N N 18 
OCQ CA  N    SING N N 19 
OCQ N   HN1  SING N N 20 
OCQ N   HN2  SING N N 21 
OCQ C   CMK  SING N N 22 
OCQ C   O    DOUB N N 23 
OCQ CMK OMP  SING N N 24 
OCQ CMK HMK1 SING N N 25 
OCQ CMK HMK2 SING N N 26 
OCQ OMP HMP  SING N N 27 
# 
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 
OCQ SMILES           ACDLabs              10.04 O=C1NCCC1CC(N)C(=O)CO                                                                             
OCQ InChI            InChI                1.02b InChI=1/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/t5-,6-/m0/s1/f/h10H 
OCQ InChIKey         InChI                1.02b IZFXLIWWJCODDL-WPVRSARNDR                                                                         
OCQ SMILES_CANONICAL CACTVS               3.341 N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO                                                                   
OCQ SMILES           CACTVS               3.341 N[CH](C[CH]1CCNC1=O)C(=O)CO                                                                       
OCQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CNC(=O)[C@@H]1C[C@@H](C(=O)CO)N                                                                 
OCQ SMILES           "OpenEye OEToolkits" 1.5.0 C1CNC(=O)C1CC(C(=O)CO)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 
OCQ "SYSTEMATIC NAME" ACDLabs              10.04 (3S)-3-[(2S)-2-amino-4-hydroxy-3-oxobutyl]pyrrolidin-2-one  
OCQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-3-[(2S)-2-amino-4-hydroxy-3-oxo-butyl]pyrrolidin-2-one 
# 
