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                   2020-06-17
_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  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"  
AS2  InChI             InChI                 1.03   "InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m1/s1"  
AS2  InChIKey          InChI                 1.03   HOSWPDPVFBCLSY-GSVOUGTGSA-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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AS2  "Create component"   2003-07-10  RCSB  
AS2  "Modify descriptor"  2011-06-04  RCSB  
AS2  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AS2
_pdbx_chem_comp_synonyms.name        "ASPARTATE SEMIALDEHYDE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##