data_AS2
# 
_chem_comp.id                                    AS2 
_chem_comp.name                                  "(2R)-2-AMINO-4-OXOBUTANOIC ACID" 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H7 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ASPARTATE SEMIALDEHYDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-10 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                       D 
_chem_comp.three_letter_code                     AS2 
_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        2GZ3 
_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 
AS2 O   O   O 0 1 N N N -1.615 6.521 -66.109 2.282  -0.506 -0.568 O   AS2 1  
AS2 C   C   C 0 1 N N N -1.044 5.512 -65.714 1.525  0.216  0.037  C   AS2 2  
AS2 OXT OXT O 0 1 N Y N 0.178  5.575 -65.471 1.901  1.463  0.359  OXT AS2 3  
AS2 CA  CA  C 0 1 N N R -1.911 4.254 -65.553 0.156  -0.283 0.424  CA  AS2 4  
AS2 N   N   N 0 1 N N N -2.668 4.396 -64.283 0.145  -1.751 0.401  N   AS2 5  
AS2 CB  CB  C 0 1 N N N -1.109 2.938 -65.588 -0.880 0.251  -0.567 CB  AS2 6  
AS2 CG  CG  C 0 1 N N N -1.392 2.017 -64.391 -2.261 -0.145 -0.112 CG  AS2 7  
AS2 OD2 OD2 O 0 1 N N N -2.545 1.829 -63.986 -3.109 0.700  0.046  OD2 AS2 8  
AS2 HA  HA  H 0 1 N N N -2.592 4.182 -66.414 -0.087 0.067  1.427  HA  AS2 9  
AS2 HN  HN  H 0 1 N N N -2.028 4.428 -63.515 -0.742 -2.112 0.719  HN  AS2 10 
AS2 HNA HNA H 0 1 N Y N -3.203 5.241 -64.307 0.368  -2.100 -0.520 HNA AS2 11 
AS2 HB  HB  H 0 1 N N N -1.377 2.397 -66.508 -0.811 1.338  -0.615 HB  AS2 12 
AS2 HBA HBA H 0 1 N N N -0.043 3.205 -65.549 -0.688 -0.169 -1.555 HBA AS2 13 
AS2 HG  HG  H 0 1 N N N -0.569 1.525 -63.894 -2.492 -1.184 0.073  HG  AS2 14 
AS2 H7  H7  H 0 1 N Y N 0.491  6.455 -65.643 2.786  1.739  0.086  H7  AS2 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 
AS2 O   C   DOUB N N 1  
AS2 C   OXT SING N N 2  
AS2 C   CA  SING N N 3  
AS2 CA  N   SING N N 4  
AS2 CA  CB  SING N N 5  
AS2 CA  HA  SING N N 6  
AS2 N   HN  SING N N 7  
AS2 N   HNA SING N N 8  
AS2 CB  CG  SING N N 9  
AS2 CB  HB  SING N N 10 
AS2 CB  HBA SING N N 11 
AS2 CG  OD2 DOUB N N 12 
AS2 CG  HG  SING N N 13 
AS2 OXT H7  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 
AS2 SMILES           ACDLabs              10.04 "O=CCC(N)C(=O)O"                                                       
AS2 InChI            InChI                1.02b "InChI=1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m1/s1/f/h7H" 
AS2 InChIKey         InChI                1.02b HOSWPDPVFBCLSY-ZKQKRMTKDL                                              
AS2 SMILES_CANONICAL CACTVS               3.341 "N[C@H](CC=O)C(O)=O"                                                   
AS2 SMILES           CACTVS               3.341 "N[CH](CC=O)C(O)=O"                                                    
AS2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C=O)[C@H](C(=O)O)N"                                                 
AS2 SMILES           "OpenEye OEToolkits" 1.5.0 "C(C=O)C(C(=O)O)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 
AS2 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-amino-4-oxobutanoic acid"  
AS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-4-oxo-butanoic acid" 
# 
