data_ASN
# 
_chem_comp.id                                    ASN 
_chem_comp.name                                  ASPARAGINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H8 N2 O3" 
_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                        132.118 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     ASN 
_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 
ASN N    N    N 0 1 N N N 15.295 16.641 19.776 1.663  -0.064 0.241  N    ASN 1  
ASN CA   CA   C 0 1 N N S 15.702 17.913 20.397 0.275  0.365  0.460  CA   ASN 2  
ASN C    C    C 0 1 N N N 14.630 18.500 21.234 -0.143 0.012  1.864  C    ASN 3  
ASN O    O    O 0 1 N N N 14.949 19.152 22.234 0.336  -0.950 2.413  O    ASN 4  
ASN CB   CB   C 0 1 N N N 16.088 18.882 19.297 -0.641 -0.342 -0.539 CB   ASN 5  
ASN CG   CG   C 0 1 N N N 17.262 18.512 18.462 -0.222 0.011  -1.942 CG   ASN 6  
ASN OD1  OD1  O 0 1 N N N 18.123 17.705 18.780 0.717  0.755  -2.125 OD1  ASN 7  
ASN ND2  ND2  N 0 1 N N N 17.281 19.172 17.284 -0.891 -0.500 -2.995 ND2  ASN 8  
ASN OXT  OXT  O 0 1 N Y N 13.386 18.353 20.865 -1.050 0.767  2.503  OXT  ASN 9  
ASN H    H    H 0 1 N N N 16.033 16.236 19.199 1.683  -1.063 0.380  H    ASN 10 
ASN H2   HN2  H 0 1 N Y N 14.431 16.750 19.244 1.865  0.096  -0.734 H2   ASN 11 
ASN HA   HA   H 0 1 N N N 16.566 17.713 21.072 0.202  1.444  0.319  HA   ASN 12 
ASN HB2  1HB  H 0 1 N N N 15.207 19.072 18.640 -0.568 -1.420 -0.398 HB2  ASN 13 
ASN HB3  2HB  H 0 1 N N N 16.242 19.897 19.730 -1.670 -0.023 -0.376 HB3  ASN 14 
ASN HD21 1HD2 H 0 0 N N N 16.562 19.845 17.018 -0.621 -0.273 -3.898 HD21 ASN 15 
ASN HD22 2HD2 H 0 0 N N N 18.086 18.918 16.711 -1.643 -1.095 -2.848 HD22 ASN 16 
ASN HXT  HXT  H 0 1 N Y N 12.698 18.729 21.401 -1.319 0.540  3.404  HXT  ASN 17 
# 
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 
ASN N   CA   SING N N 1  
ASN N   H    SING N N 2  
ASN N   H2   SING N N 3  
ASN CA  C    SING N N 4  
ASN CA  CB   SING N N 5  
ASN CA  HA   SING N N 6  
ASN C   O    DOUB N N 7  
ASN C   OXT  SING N N 8  
ASN CB  CG   SING N N 9  
ASN CB  HB2  SING N N 10 
ASN CB  HB3  SING N N 11 
ASN CG  OD1  DOUB N N 12 
ASN CG  ND2  SING N N 13 
ASN ND2 HD21 SING N N 14 
ASN ND2 HD22 SING N N 15 
ASN OXT HXT  SING N N 16 
# 
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 
ASN SMILES           ACDLabs              10.04 O=C(N)CC(N)C(=O)O                                                                 
ASN InChI            InChI                1.02b InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1/f/h8H,6H2 
ASN InChIKey         InChI                1.02b DCXYFEDJOCDNAF-VYAUFGAVDT                                                         
ASN SMILES_CANONICAL CACTVS               3.341 N[C@@H](CC(N)=O)C(O)=O                                                            
ASN SMILES           CACTVS               3.341 N[CH](CC(N)=O)C(O)=O                                                              
ASN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)O)N)C(=O)N                                                          
ASN SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(=O)O)N)C(=O)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 
ASN "SYSTEMATIC NAME" ACDLabs              10.04 L-asparagine                           
ASN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2,4-diamino-4-oxo-butanoic acid" 
# 
