data_DGN
# 
_chem_comp.id                                    DGN 
_chem_comp.name                                  D-GLUTAMINE 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H10 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                    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                        146.144 
_chem_comp.one_letter_code                       Q 
_chem_comp.three_letter_code                     DGN 
_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        1B74 
_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 
DGN N    N    N 0 1 N N N 22.834 33.480 29.804 1.852  -0.150 -1.124 N    DGN 1  
DGN CA   CA   C 0 1 N N R 22.324 33.590 28.511 0.511  0.450  -1.103 CA   DGN 2  
DGN C    C    C 0 1 N N N 21.840 32.263 28.066 -0.249 0.021  -2.330 C    DGN 3  
DGN O    O    O 0 1 N N N 21.313 32.123 26.945 -0.022 -1.050 -2.839 O    DGN 4  
DGN OXT  OXT  O 0 1 N Y N 21.973 31.279 28.810 -1.180 0.831  -2.859 OXT  DGN 5  
DGN CB   CB   C 0 1 N N N 21.251 34.601 28.529 -0.235 -0.013 0.148  CB   DGN 6  
DGN CG   CG   C 0 1 N N N 21.763 35.903 29.131 0.537  0.421  1.394  CG   DGN 7  
DGN CD   CD   C 0 1 N N N 20.648 36.832 29.130 -0.198 -0.035 2.627  CD   DGN 8  
DGN OE1  OE1  O 0 1 N N N 19.488 36.396 28.937 -1.238 -0.649 2.520  OE1  DGN 9  
DGN NE2  NE2  N 0 1 N N N 21.012 38.127 29.358 0.299  0.237  3.850  NE2  DGN 10 
DGN H    H    H 0 1 N N N 23.167 34.394 30.110 2.267  0.097  -2.010 H    DGN 11 
DGN H2   HN2  H 0 1 N Y N 23.553 32.760 29.877 1.721  -1.150 -1.134 H2   DGN 12 
DGN HA   HA   H 0 1 N N N 23.105 33.918 27.786 0.600  1.536  -1.091 HA   DGN 13 
DGN HXT  HXT  H 0 1 N Y N 21.662 30.427 28.524 -1.669 0.556  -3.647 HXT  DGN 14 
DGN HB2  1HB  H 0 1 N N N 20.808 34.756 27.517 -1.230 0.431  0.164  HB2  DGN 15 
DGN HB3  2HB  H 0 1 N N N 20.339 34.230 29.052 -0.324 -1.100 0.136  HB3  DGN 16 
DGN HG2  1HG  H 0 1 N N N 22.223 35.770 30.137 1.532  -0.024 1.379  HG2  DGN 17 
DGN HG3  2HG  H 0 1 N N N 22.667 36.300 28.613 0.626  1.507  1.406  HG3  DGN 18 
DGN HE21 1HE2 H 0 0 N N N 21.955 38.481 29.515 -0.173 -0.057 4.643  HE21 DGN 19 
DGN HE22 2HE2 H 0 0 N N N 20.228 38.779 29.357 1.132  0.727  3.936  HE22 DGN 20 
# 
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 
DGN N   CA   SING N N 1  
DGN N   H    SING N N 2  
DGN N   H2   SING N N 3  
DGN CA  C    SING N N 4  
DGN CA  CB   SING N N 5  
DGN CA  HA   SING N N 6  
DGN C   O    DOUB N N 7  
DGN C   OXT  SING N N 8  
DGN OXT HXT  SING N N 9  
DGN CB  CG   SING N N 10 
DGN CB  HB2  SING N N 11 
DGN CB  HB3  SING N N 12 
DGN CG  CD   SING N N 13 
DGN CG  HG2  SING N N 14 
DGN CG  HG3  SING N N 15 
DGN CD  OE1  DOUB N N 16 
DGN CD  NE2  SING N N 17 
DGN NE2 HE21 SING N N 18 
DGN NE2 HE22 SING N N 19 
# 
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 
DGN SMILES           ACDLabs              10.04 "O=C(N)CCC(N)C(=O)O"                                                                       
DGN InChI            InChI                1.02b "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1/f/h9H,7H2" 
DGN InChIKey         InChI                1.02b ZDXPYRJPNDTMRX-WICUAGIRDB                                                                  
DGN SMILES_CANONICAL CACTVS               3.341 "N[C@H](CCC(N)=O)C(O)=O"                                                                   
DGN SMILES           CACTVS               3.341 "N[CH](CCC(N)=O)C(O)=O"                                                                    
DGN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)N)[C@H](C(=O)O)N"                                                                 
DGN SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(=O)N)C(C(=O)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 
DGN "SYSTEMATIC NAME" ACDLabs              10.04 D-glutamine                             
DGN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2,5-diamino-5-oxo-pentanoic acid" 
# 
