data_ASL
# 
_chem_comp.id                                    ASL 
_chem_comp.name                                  "ASPARTIC ACID-4-CARBOXYETHYL ESTER" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H11 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ASP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-09 
_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                        205.165 
_chem_comp.one_letter_code                       D 
_chem_comp.three_letter_code                     ASL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
ASL N    N    N 0 1 N N N ? ? ? -2.507 1.671  0.041  N    ASL 1  
ASL CA   CA   C 0 1 N N N ? ? ? -2.418 0.246  0.389  CA   ASL 2  
ASL C    C    C 0 1 N N N ? ? ? -3.691 -0.451 -0.018 C    ASL 3  
ASL O    O    O 0 1 N N N ? ? ? -4.417 0.051  -0.844 O    ASL 4  
ASL CB   CB   C 0 1 N N N ? ? ? -1.234 -0.385 -0.345 CB   ASL 5  
ASL CG   CG   C 0 1 N N N ? ? ? 0.050  0.228  0.152  CG   ASL 6  
ASL OD1  OD1  O 0 1 N N N ? ? ? 1.226  -0.175 -0.354 OD1  ASL 7  
ASL OD2  OD2  O 0 1 N N N ? ? ? 0.020  1.082  1.006  OD2  ASL 8  
ASL C3   C3   C 0 1 N N N ? ? ? 2.807  1.640  -0.725 C3   ASL 9  
ASL C2   C2   C 0 1 N N N ? ? ? 2.463  0.415  0.126  C2   ASL 10 
ASL C1   C1   C 0 1 N N N ? ? ? 3.575  -0.596 0.024  C1   ASL 11 
ASL O1   O1   O 0 1 N N N ? ? ? 4.794  -0.305 0.505  O1   ASL 12 
ASL O2   O2   O 0 1 N N N ? ? ? 3.370  -1.670 -0.492 O2   ASL 13 
ASL OXT  OXT  O 0 1 N Y N ? ? ? -4.018 -1.629 0.536  OXT  ASL 14 
ASL H    H    H 0 1 N N N ? ? ? -2.638 1.718  -0.958 H    ASL 15 
ASL H2   HN2  H 0 1 N Y N ? ? ? -3.356 2.019  0.462  H2   ASL 16 
ASL HCA  HCA  H 0 1 N N N ? ? ? -2.276 0.143  1.465  HCA  ASL 17 
ASL HB1  1HB  H 0 1 N N N ? ? ? -1.332 -0.204 -1.416 HB1  ASL 18 
ASL HB2  2HB  H 0 1 N N N ? ? ? -1.220 -1.459 -0.158 HB2  ASL 19 
ASL HC31 1HC3 H 0 0 N N N ? ? ? 2.929  1.337  -1.765 HC31 ASL 20 
ASL HC32 2HC3 H 0 0 N N N ? ? ? 2.003  2.371  -0.651 HC32 ASL 21 
ASL HC33 3HC3 H 0 0 N N N ? ? ? 3.736  2.083  -0.365 HC33 ASL 22 
ASL HC2  HC2  H 0 1 N N N ? ? ? 2.342  0.718  1.166  HC2  ASL 23 
ASL HO1  HO1  H 0 1 N N N ? ? ? 5.508  -0.954 0.439  HO1  ASL 24 
ASL HXT  HXT  H 0 1 N Y N ? ? ? -4.835 -2.076 0.275  HXT  ASL 25 
# 
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 
ASL N   CA   SING N N 1  
ASL N   H    SING N N 2  
ASL N   H2   SING N N 3  
ASL CA  C    SING N N 4  
ASL CA  CB   SING N N 5  
ASL CA  HCA  SING N N 6  
ASL C   O    DOUB N N 7  
ASL C   OXT  SING N N 8  
ASL CB  CG   SING N N 9  
ASL CB  HB1  SING N N 10 
ASL CB  HB2  SING N N 11 
ASL CG  OD1  SING N N 12 
ASL CG  OD2  DOUB N N 13 
ASL OD1 C2   SING N N 14 
ASL C3  C2   SING N N 15 
ASL C3  HC31 SING N N 16 
ASL C3  HC32 SING N N 17 
ASL C3  HC33 SING N N 18 
ASL C2  C1   SING N N 19 
ASL C2  HC2  SING N N 20 
ASL C1  O1   SING N N 21 
ASL C1  O2   DOUB N N 22 
ASL O1  HO1  SING N N 23 
ASL OXT HXT  SING N N 24 
# 
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 
ASL SMILES           CACTVS               2.87  "CC(OC(=O)CC(N)C(O)=O)C(O)=O"                                                                        
ASL SMILES_CANONICAL CACTVS               2.87  "CC(OC(=O)CC(N)C(O)=O)C(O)=O"                                                                        
ASL INCHI            InChi                1     "InChI=1/C7H11NO6/c1-3(6(10)11)14-5(9)2-4(8)7(12)13/h3-4H,2,8H2,1H3,(H,10,11)(H,12,13)/t3-,4-/m1/s1" 
ASL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C(=O)O)OC(=O)C[C@@H](C(=O)O)N"                                                               
ASL SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)OC(=O)CC(C(=O)O)N"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           ASL 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        "(2S)-2-amino-4-[(2R)-1-hydroxy-1-oxo-propan-2-yl]oxy-4-oxo-butanoic acid" 
# 
