data_AKB
# 
_chem_comp.id                                    AKB 
_chem_comp.name                                  "2-AMINO-3-KETOBUTYRIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H7 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-04 
_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                        117.103 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AKB 
_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        1FC4 
_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 
AKB C1   C1   C 0 1 N N N 6.137 47.806 44.243 0.142  -0.034 -1.215 C1   AKB 1  
AKB O1   O1   O 0 1 N N N 6.382 47.569 45.489 -0.596 -0.849 -1.715 O1   AKB 2  
AKB O2   O2   O 0 1 N N N 7.059 47.693 43.347 1.339  0.214  -1.768 O2   AKB 3  
AKB C2   C2   C 0 1 N N S 4.706 48.122 43.861 -0.280 0.701  0.029  C2   AKB 4  
AKB C3   C3   C 0 1 N N N 3.852 46.935 44.217 0.160  -0.072 1.245  C3   AKB 5  
AKB C4   C4   C 0 1 N N N 2.509 46.822 43.458 1.513  0.189  1.854  C4   AKB 6  
AKB O3   O3   O 0 1 N N N 4.171 46.045 45.072 -0.570 -0.901 1.731  O3   AKB 7  
AKB N4   N4   N 0 1 N N N 4.429 48.470 42.429 -1.743 0.842  0.042  N4   AKB 8  
AKB HO2  HO2  H 0 1 N N N 6.878 47.867 42.430 1.611  -0.257 -2.567 HO2  AKB 9  
AKB H21  1H2  H 0 1 N N N 4.471 49.052 44.428 0.179  1.689  0.041  H21  AKB 10 
AKB H41  1H4  H 0 1 N N N 1.876 45.942 43.721 1.654  -0.459 2.718  H41  AKB 11 
AKB H42  2H4  H 0 1 N N N 1.922 47.762 43.580 2.289  -0.014 1.116  H42  AKB 12 
AKB H43  3H4  H 0 1 N N N 2.691 46.843 42.358 1.575  1.231  2.168  H43  AKB 13 
AKB HN41 1HN4 H 0 0 N N N 3.465 48.682 42.171 -2.124 -0.092 0.031  HN41 AKB 14 
AKB HN42 2HN4 H 0 0 N N N 4.781 47.725 41.827 -1.987 1.244  0.934  HN42 AKB 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 
AKB C1 O1   DOUB N N 1  
AKB C1 O2   SING N N 2  
AKB C1 C2   SING N N 3  
AKB O2 HO2  SING N N 4  
AKB C2 C3   SING N N 5  
AKB C2 N4   SING N N 6  
AKB C2 H21  SING N N 7  
AKB C3 C4   SING N N 8  
AKB C3 O3   DOUB N N 9  
AKB C4 H41  SING N N 10 
AKB C4 H42  SING N N 11 
AKB C4 H43  SING N N 12 
AKB N4 HN41 SING N N 13 
AKB N4 HN42 SING N N 14 
# 
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 
AKB SMILES           ACDLabs              10.04 "O=C(C)C(N)C(=O)O"                                                
AKB SMILES_CANONICAL CACTVS               3.341 "CC(=O)[C@H](N)C(O)=O"                                            
AKB SMILES           CACTVS               3.341 "CC(=O)[CH](N)C(O)=O"                                             
AKB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)[C@@H](C(=O)O)N"                                           
AKB SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)C(C(=O)O)N"                                                
AKB InChI            InChI                1.03  "InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1" 
AKB InChIKey         InChI                1.03  SAUCHDKDCUROAO-VKHMYHEASA-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 
AKB "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-3-oxobutanoic acid"  
AKB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-oxo-butanoic 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 
AKB "Create component"  2000-08-04 RCSB 
AKB "Modify descriptor" 2011-06-04 RCSB 
# 
