data_ASP
# 
_chem_comp.id                                    ASP 
_chem_comp.name                                  "ASPARTIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H7 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-15 
_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                        133.103 
_chem_comp.one_letter_code                       D 
_chem_comp.three_letter_code                     ASP 
_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        ? 
_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 
ASP N   N   N 0 1 N N N 33.487 17.736 39.094 1.664  -0.030 0.265  N   ASP 1  
ASP CA  CA  C 0 1 N N S 34.909 17.506 38.709 0.268  0.370  0.483  CA  ASP 2  
ASP C   C   C 0 1 N N N 34.993 16.527 37.537 -0.145 0.009  1.886  C   ASP 3  
ASP O   O   O 0 1 N N N 36.106 16.031 37.261 0.353  -0.943 2.437  O   ASP 4  
ASP CB  CB  C 0 1 N N N 35.682 16.954 39.915 -0.632 -0.356 -0.517 CB  ASP 5  
ASP CG  CG  C 0 1 N N N 35.231 15.544 40.306 -0.218 0.005  -1.920 CG  ASP 6  
ASP OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 0.702  0.765  -2.102 OD1 ASP 7  
ASP OD2 OD2 O 0 1 N N N 34.327 14.999 39.631 -0.873 -0.518 -2.969 OD2 ASP 8  
ASP OXT OXT O 0 1 N Y N 33.935 16.265 36.913 -1.067 0.746  2.524  OXT ASP 9  
ASP H   H   H 0 1 N N N 33.431 18.388 39.875 1.704  -1.029 0.405  H   ASP 10 
ASP H2  HN2 H 0 1 N Y N 33.001 16.861 39.294 1.865  0.133  -0.709 H2  ASP 11 
ASP HA  HA  H 0 1 N N N 35.361 18.474 38.391 0.173  1.447  0.342  HA  ASP 12 
ASP HB2 1HB H 0 1 N N N 36.782 16.988 39.735 -0.537 -1.432 -0.376 HB2 ASP 13 
ASP HB3 2HB H 0 1 N N N 35.620 17.650 40.783 -1.668 -0.058 -0.356 HB3 ASP 14 
ASP HD2 HD2 H 0 1 N N N 34.047 14.124 39.873 -0.608 -0.286 -3.869 HD2 ASP 15 
ASP HXT HXT H 0 1 N Y N 33.987 15.656 36.185 -1.333 0.514  3.425  HXT ASP 16 
# 
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 
ASP N   CA  SING N N 1  
ASP N   H   SING N N 2  
ASP N   H2  SING N N 3  
ASP CA  C   SING N N 4  
ASP CA  CB  SING N N 5  
ASP CA  HA  SING N N 6  
ASP C   O   DOUB N N 7  
ASP C   OXT SING N N 8  
ASP CB  CG  SING N N 9  
ASP CB  HB2 SING N N 10 
ASP CB  HB3 SING N N 11 
ASP CG  OD1 DOUB N N 12 
ASP CG  OD2 SING N N 13 
ASP OD2 HD2 SING N N 14 
ASP OXT HXT SING N N 15 
# 
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 
ASP SMILES           ACDLabs              10.04 O=C(O)CC(N)C(=O)O                                                             
ASP InChI            InChI                1.02b InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/f/h6,8H 
ASP InChIKey         InChI                1.02b CKLJMWTZIZZHCS-WHFJSZMODF                                                     
ASP SMILES_CANONICAL CACTVS               3.341 N[C@@H](CC(O)=O)C(O)=O                                                        
ASP SMILES           CACTVS               3.341 N[CH](CC(O)=O)C(O)=O                                                          
ASP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)O)N)C(=O)O                                                      
ASP SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(=O)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 
ASP "SYSTEMATIC NAME" ACDLabs              10.04 "L-aspartic acid"              
ASP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminobutanedioic acid" 
# 
