data_0A5
# 
_chem_comp.id                                    0A5 
_chem_comp.name                                  N~2~-propanoyl-L-asparagine 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H12 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ASN 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-09 
_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                        188.181 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     0A5 
_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        1CPI 
_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 
0A5 C1   C1   C 0 1 N N N 4.249 3.344  10.491 1.666  0.378  0.011  C1   0A5 1  
0A5 O1   O1   O 0 1 N N N 4.114 4.270  11.300 1.901  -0.065 1.115  O1   0A5 2  
0A5 C2   C2   C 0 1 N N N 4.829 3.571  9.112  2.737  1.122  -0.746 C2   0A5 3  
0A5 C3   C3   C 0 1 N N N 5.869 4.658  9.057  4.012  1.176  0.097  C3   0A5 4  
0A5 N    N    N 0 1 N N N 3.912 2.084  10.749 0.450  0.200  -0.542 N    0A5 5  
0A5 CA   CA   C 0 1 N N S 3.324 1.665  12.023 -0.588 -0.529 0.191  CA   0A5 6  
0A5 C    C    C 0 1 N N N 4.055 0.432  12.545 -0.425 -2.008 -0.044 C    0A5 7  
0A5 O    O    O 0 1 N N N 3.861 -0.681 12.036 0.468  -2.413 -0.751 O    0A5 8  
0A5 CB   CB   C 0 1 N N N 1.837 1.372  11.829 -1.967 -0.083 -0.301 CB   0A5 9  
0A5 CG   CG   C 0 1 N N N 1.078 2.577  11.290 -2.179 1.368  0.044  CG   0A5 10 
0A5 OD1  OD1  O 0 1 N N N 0.774 3.513  12.026 -1.313 1.986  0.626  OD1  0A5 11 
0A5 ND2  ND2  N 0 1 N N N 0.811 2.577  9.993  -3.332 1.980  -0.294 ND2  0A5 12 
0A5 OXT  OXT  O 0 1 N Y N 4.898 0.645  13.559 -1.271 -2.877 0.532  OXT  0A5 13 
0A5 H2C1 1H2C H 0 0 N N N 5.300 2.633  8.783  2.943  0.607  -1.684 H2C1 0A5 14 
0A5 H2C2 2H2C H 0 0 N N N 3.999 3.887  8.463  2.396  2.135  -0.955 H2C2 0A5 15 
0A5 H    H    H 0 1 N N N 4.067 1.393  10.043 0.263  0.554  -1.426 H    0A5 16 
0A5 H3C1 1H3C H 0 0 N N N 6.123 4.976  10.079 4.353  0.162  0.306  H3C1 0A5 17 
0A5 H3C2 2H3C H 0 0 N N N 6.772 4.277  8.557  4.787  1.714  -0.450 H3C2 0A5 18 
0A5 H3C3 3H3C H 0 0 N N N 5.473 5.516  8.495  3.806  1.691  1.036  H3C3 0A5 19 
0A5 HA   HA   H 0 1 N N N 3.429 2.472  12.763 -0.497 -0.317 1.256  HA   0A5 20 
0A5 HBC1 1HBC H 0 0 N N N 1.734 0.544  11.112 -2.026 -0.212 -1.382 HBC1 0A5 21 
0A5 HBC2 2HBC H 0 0 N N N 1.412 1.115  12.810 -2.737 -0.687 0.179  HBC2 0A5 22 
0A5 HXT  HXT  H 0 1 N Y N 5.306 -0.175 13.810 -1.126 -3.816 0.352  HXT  0A5 23 
0A5 HD21 1HD2 H 0 0 N N N 1.158 1.737  9.576  -4.024 1.486  -0.760 HD21 0A5 24 
0A5 HD22 2HD2 H 0 0 N N N 0.334 3.307  9.504  -3.468 2.914  -0.072 HD22 0A5 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 
0A5 C1  O1   DOUB N N 1  
0A5 C1  C2   SING N N 2  
0A5 C1  N    SING N N 3  
0A5 C2  C3   SING N N 4  
0A5 C2  H2C1 SING N N 5  
0A5 C2  H2C2 SING N N 6  
0A5 C3  H3C1 SING N N 7  
0A5 C3  H3C2 SING N N 8  
0A5 C3  H3C3 SING N N 9  
0A5 N   CA   SING N N 10 
0A5 N   H    SING N N 11 
0A5 CA  C    SING N N 12 
0A5 CA  CB   SING N N 13 
0A5 CA  HA   SING N N 14 
0A5 C   O    DOUB N N 15 
0A5 C   OXT  SING N N 16 
0A5 CB  CG   SING N N 17 
0A5 CB  HBC1 SING N N 18 
0A5 CB  HBC2 SING N N 19 
0A5 CG  OD1  DOUB N N 20 
0A5 CG  ND2  SING N N 21 
0A5 ND2 HD21 SING N N 22 
0A5 ND2 HD22 SING N N 23 
0A5 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 
0A5 SMILES           ACDLabs              10.04 "O=C(NC(C(=O)O)CC(=O)N)CC"                                                                                         
0A5 InChI            InChI                1.02b "InChI=1/C7H12N2O4/c1-2-6(11)9-4(7(12)13)3-5(8)10/h4H,2-3H2,1H3,(H2,8,10)(H,9,11)(H,12,13)/t4-/m0/s1/f/h9,12H,8H2" 
0A5 InChIKey         InChI                1.02b PAKQOHBZFDLCER-ICZPNLFMDR                                                                                          
0A5 SMILES_CANONICAL CACTVS               3.341 "CCC(=O)N[C@@H](CC(N)=O)C(O)=O"                                                                                    
0A5 SMILES           CACTVS               3.341 "CCC(=O)N[CH](CC(N)=O)C(O)=O"                                                                                      
0A5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(=O)N[C@@H](CC(=O)N)C(=O)O"                                                                                    
0A5 SMILES           "OpenEye OEToolkits" 1.5.0 "CCC(=O)NC(CC(=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 
0A5 "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-propanoyl-L-asparagine                          
0A5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-4-amino-4-oxo-2-(propanoylamino)butanoic acid" 
# 
