data_ASA
# 
_chem_comp.id                                    ASA 
_chem_comp.name                                  "ASPARTIC ALDEHYDE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H7 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ASP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                     ASA 
_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        1QTN,1MI9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ASA N   N   N 0 1 N N N -9.794  34.617 38.910 1.284  -0.413 0.847  N   ASA 1  
ASA CA  CA  C 0 1 N N S -9.383  35.442 37.779 0.092  0.444  0.797  CA  ASA 2  
ASA C   C   C 0 1 N N N -10.595 35.908 37.036 -0.632 0.376  2.116  C   ASA 3  
ASA O   O   O 0 1 N N N -10.286 36.748 35.959 -0.199 -0.315 3.007  O   ASA 4  
ASA CB  CB  C 0 1 N N N -8.478  34.590 36.838 -0.835 -0.038 -0.319 CB  ASA 5  
ASA CG  CG  C 0 1 N N N -7.047  34.539 37.348 -0.111 0.029  -1.639 CG  ASA 6  
ASA OD1 OD1 O 0 1 N N N -6.641  35.389 38.158 1.029  0.423  -1.682 OD1 ASA 7  
ASA OD2 OD2 O 0 1 N N N -6.283  33.617 36.938 -0.734 -0.347 -2.766 OD2 ASA 8  
ASA H   H   H 0 1 N N N -8.967  34.299 39.416 1.676  -0.418 -0.081 H   ASA 9  
ASA H2  HN2 H 0 1 N Y N -10.393 33.842 38.624 0.959  -1.350 1.031  H2  ASA 10 
ASA HA  HA  H 0 1 N N N -8.815  36.331 38.140 0.392  1.473  0.600  HA  ASA 11 
ASA HXT HXT H 0 1 N Y N -11.642 35.650 37.266 -1.537 0.945  2.265  HXT ASA 12 
ASA HB2 1HB H 0 1 N N N -8.894  33.567 36.684 -1.136 -1.067 -0.122 HB2 ASA 13 
ASA HB3 2HB H 0 1 N N N -8.524  34.953 35.785 -1.720 0.597  -0.357 HB3 ASA 14 
ASA HD2 HD2 H 0 1 N N N -5.388  33.585 37.256 -0.270 -0.304 -3.613 HD2 ASA 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 
ASA N   CA  SING N N 1  
ASA N   H   SING N N 2  
ASA N   H2  SING N N 3  
ASA CA  C   SING N N 4  
ASA CA  CB  SING N N 5  
ASA CA  HA  SING N N 6  
ASA C   O   DOUB N N 7  
ASA C   HXT SING N N 8  
ASA CB  CG  SING N N 9  
ASA CB  HB2 SING N N 10 
ASA CB  HB3 SING N N 11 
ASA CG  OD1 DOUB N N 12 
ASA CG  OD2 SING N N 13 
ASA OD2 HD2 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 
ASA SMILES           ACDLabs              10.04 "O=CC(N)CC(=O)O"                                                       
ASA InChI            InChI                1.02b "InChI=1/C4H7NO3/c5-3(2-6)1-4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1/f/h7H" 
ASA InChIKey         InChI                1.02b CGJJPOYORMGCGE-GFBCBKCJDU                                              
ASA SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CC(O)=O)C=O"                                                  
ASA SMILES           CACTVS               3.341 "N[CH](CC(O)=O)C=O"                                                    
ASA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C=O)N)C(=O)O"                                                
ASA SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C=O)N)C(=O)O"                                                     
# 
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 
ASA "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-amino-4-oxobutanoic acid"  
ASA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-amino-4-oxo-butanoic acid" 
# 
