data_GZJ
# 
_chem_comp.id                                    GZJ 
_chem_comp.name                                  "(2S)-2-(acetylamino)butanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-06 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        145.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GZJ 
_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        6DN8 
_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 
GZJ C2  C2  C 0 1 N N N N N N -17.506 138.406 130.805 2.904  1.377  0.343  C2  GZJ 1  
GZJ N   N   N 0 1 N N N Y Y N -15.176 137.808 130.658 0.544  0.638  0.276  N   GZJ 2  
GZJ O1  O1  O 0 1 N N N N N N -16.257 137.440 132.602 2.061  -0.391 -0.975 O1  GZJ 3  
GZJ O   O   O 0 1 N N N Y N Y -12.402 139.303 131.207 -1.897 1.589  0.357  O   GZJ 4  
GZJ C   C   C 0 1 N N N Y N Y -13.213 138.604 131.821 -1.848 0.470  -0.097 C   GZJ 5  
GZJ CA  CA  C 0 1 N N S Y N N -13.872 137.396 131.152 -0.522 -0.236 -0.219 CA  GZJ 6  
GZJ CB  CB  C 0 1 N N N N N N -13.019 136.834 130.010 -0.552 -1.523 0.608  CB  GZJ 7  
GZJ CG  CG  C 0 1 N N N N N N -11.607 136.467 130.443 0.746  -2.302 0.386  CG  GZJ 8  
GZJ C1  C1  C 0 1 N N N N N N -16.267 137.839 131.438 1.807  0.477  -0.166 C1  GZJ 9  
GZJ OXT OXT O 0 1 N Y N Y N Y -13.055 138.576 133.099 -2.974 -0.144 -0.493 OXT GZJ 10 
GZJ H1  H1  H 0 1 N N N N N N -18.330 138.392 131.534 2.488  2.089  1.056  H1  GZJ 11 
GZJ H4  H2  H 0 1 N N N N N N -17.315 139.442 130.488 3.668  0.775  0.834  H2  GZJ 12 
GZJ H3  H3  H 0 1 N N N N N N -17.781 137.800 129.929 3.349  1.917  -0.493 H3  GZJ 13 
GZJ H   H4  H 0 1 N N N Y Y N -15.263 138.079 129.699 0.341  1.332  0.922  H4  GZJ 14 
GZJ HA  H5  H 0 1 N N N Y N N -14.001 136.608 131.909 -0.335 -0.481 -1.265 H5  GZJ 15 
GZJ H6  H6  H 0 1 N N N N N N -12.955 137.592 129.215 -0.650 -1.274 1.664  H6  GZJ 16 
GZJ H7  H7  H 0 1 N N N N N N -13.510 135.931 129.618 -1.400 -2.134 0.299  H7  GZJ 17 
GZJ H8  H8  H 0 1 N N N N N N -11.050 136.072 129.581 0.844  -2.552 -0.671 H8  GZJ 18 
GZJ H9  H9  H 0 1 N N N N N N -11.098 137.362 130.829 1.594  -1.691 0.695  H9  GZJ 19 
GZJ H10 H10 H 0 1 N Y N N N N -11.653 135.702 131.232 0.725  -3.219 0.975  H10 GZJ 20 
GZJ HXT HXT H 0 1 N Y N Y N Y -12.314 139.120 133.339 -3.800 0.349  -0.395 HXT GZJ 21 
# 
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 
GZJ CB  CG  SING N N 1  
GZJ CB  CA  SING N N 2  
GZJ N   CA  SING N N 3  
GZJ N   C1  SING N N 4  
GZJ C2  C1  SING N N 5  
GZJ CA  C   SING N N 6  
GZJ O   C   DOUB N N 7  
GZJ C1  O1  DOUB N N 8  
GZJ C   OXT SING N N 9  
GZJ C2  H1  SING N N 10 
GZJ C2  H4  SING N N 11 
GZJ C2  H3  SING N N 12 
GZJ N   H   SING N N 13 
GZJ CA  HA  SING N N 14 
GZJ CB  H6  SING N N 15 
GZJ CB  H7  SING N N 16 
GZJ CG  H8  SING N N 17 
GZJ CG  H9  SING N N 18 
GZJ CG  H10 SING N N 19 
GZJ OXT HXT SING N N 20 
# 
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 
GZJ SMILES           ACDLabs              12.01 "CC(NC(C(=O)O)CC)=O"                                                              
GZJ InChI            InChI                1.03  "InChI=1S/C6H11NO3/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1" 
GZJ InChIKey         InChI                1.03  WZVZUKROCHDMDT-YFKPBYRVSA-N                                                       
GZJ SMILES_CANONICAL CACTVS               3.385 "CC[C@H](NC(C)=O)C(O)=O"                                                          
GZJ SMILES           CACTVS               3.385 "CC[CH](NC(C)=O)C(O)=O"                                                           
GZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H](C(=O)O)NC(=O)C"                                                         
GZJ SMILES           "OpenEye OEToolkits" 2.0.6 "CCC(C(=O)O)NC(=O)C"                                                              
# 
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 
GZJ "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-(acetylamino)butanoic acid" 
GZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-acetamidobutanoic acid"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GZJ "Create component" 2018-06-06 RCSB 
GZJ "Initial release"  2019-04-17 RCSB 
GZJ "Modify backbone"  2023-11-03 PDBE 
# 
