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                    2023-11-03 
_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 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 N N N -18.492 -39.175 2.551  2.514  -0.817 -1.843 OAD  OCQ 1  
OCQ CD2  CD2  C 0 1 N N N N N N -19.262 -39.159 1.601  2.537  -0.249 -0.771 CD2  OCQ 2  
OCQ NAH  NAH  N 0 1 N N N N N N -19.129 -38.328 0.558  3.523  0.561  -0.350 NAH  OCQ 3  
OCQ CAE  CAE  C 0 1 N N N N N N -20.225 -38.535 -0.404 3.249  1.081  0.995  CAE  OCQ 4  
OCQ CD1  CD1  C 0 1 N N N N N N -21.249 -39.416 0.335  1.740  0.844  1.228  CD1  OCQ 5  
OCQ CG   CG   C 0 1 N N S N N N -20.495 -40.037 1.529  1.456  -0.345 0.283  CG   OCQ 6  
OCQ CB   CB   C 0 1 N N N N N N -20.124 -41.526 1.675  0.072  -0.205 -0.355 CB   OCQ 7  
OCQ CA   CA   C 0 1 N N S Y N N -21.409 -42.294 2.087  -1.004 -0.423 0.710  CA   OCQ 8  
OCQ N    N    N 0 1 N N N Y Y N -22.018 -41.863 3.386  -0.946 -1.811 1.188  N    OCQ 9  
OCQ C    C    C 0 1 N N N Y N Y -21.198 -43.819 2.219  -2.362 -0.154 0.114  C    OCQ 10 
OCQ O    O    O 0 1 N N N Y N Y -20.395 -44.327 1.123  -3.095 -1.074 -0.160 O    OCQ 11 
OCQ CMK  CMK  C 0 1 N N N N N N -22.560 -44.563 2.237  -2.806 1.263  -0.141 CMK  OCQ 12 
OCQ OMP  OMP  O 0 1 N N N N N N -22.980 -44.816 3.582  -4.119 1.258  -0.705 OMP  OCQ 13 
OCQ HMP  HMP  H 0 1 N N N N N N -22.218 -44.872 4.147  -4.469 2.139  -0.895 HMP  OCQ 14 
OCQ HMK1 HMK1 H 0 0 N N N N N N -23.316 -43.941 1.735  -2.817 1.815  0.799  HMK1 OCQ 15 
OCQ HMK2 HMK2 H 0 0 N N N N N N -22.446 -45.524 1.714  -2.114 1.742  -0.834 HMK2 OCQ 16 
OCQ HA   HA   H 0 1 N N N Y N N -22.084 -42.046 1.255  -0.833 0.256  1.545  HA   OCQ 17 
OCQ H2   HN1  H 0 1 N Y N Y Y N -21.300 -41.767 4.076  -1.004 -2.461 0.418  HN1  OCQ 18 
OCQ H    HN2  H 0 1 N N N Y Y N -22.481 -40.985 3.262  -0.112 -1.971 1.734  HN2  OCQ 19 
OCQ HB1  HB1  H 0 1 N N N N N N -19.741 -41.915 0.720  -0.033 0.794  -0.779 HB1  OCQ 20 
OCQ HB2  HB2  H 0 1 N N N N N N -19.339 -41.654 2.435  -0.041 -0.948 -1.144 HB2  OCQ 21 
OCQ HG   HG   H 0 1 N N N N N N -21.229 -40.058 2.348  1.534  -1.287 0.825  HG   OCQ 22 
OCQ HAH  HAH  H 0 1 N N N N N N -18.391 -37.662 0.448  4.315  0.775  -0.868 HAH  OCQ 23 
OCQ HAE1 HAE1 H 0 0 N N N N N N -20.674 -37.576 -0.701 3.835  0.538  1.736  HAE1 OCQ 24 
OCQ HAE2 HAE2 H 0 0 N N N N N N -19.871 -39.009 -1.332 3.476  2.146  1.041  HAE2 OCQ 25 
OCQ HD11 HD11 H 0 0 N N N N N N -22.099 -38.812 0.685  1.543  0.576  2.266  HD11 OCQ 26 
OCQ HD12 HD12 H 0 0 N N N N N N -21.661 -40.192 -0.326 1.158  1.718  0.935  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   H2   SING N N 20 
OCQ N   H    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                1.03  "InChI=1S/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" 
OCQ InChIKey         InChI                1.03  IZFXLIWWJCODDL-WDSKDSINSA-N                                                                   
OCQ SMILES_CANONICAL CACTVS               3.385 "N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO"                                                             
OCQ SMILES           CACTVS               3.385 "N[CH](C[CH]1CCNC1=O)C(=O)CO"                                                                 
OCQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C1CNC(=O)[C@@H]1C[C@@H](C(=O)CO)N"                                                           
OCQ SMILES           "OpenEye OEToolkits" 1.7.5 "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" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OCQ "Create component"   2007-06-07 RCSB 
OCQ "Modify descriptor"  2011-06-04 RCSB 
OCQ "Modify descriptor"  2012-01-05 RCSB 
OCQ "Modify coordinates" 2012-01-05 RCSB 
OCQ "Modify backbone"    2023-11-03 PDBE 
# 
