data_DGL
# 
_chem_comp.id                                    DGL 
_chem_comp.name                                  "D-GLUTAMIC ACID" 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H9 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-07 
_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                        147.129 
_chem_comp.one_letter_code                       E 
_chem_comp.three_letter_code                     DGL 
_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        1CZQ 
_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 
DGL N   N   N 0 1 N N N 15.813 -4.736 28.474 1.854  -0.129 -1.154 N   DGL 1  
DGL CA  CA  C 0 1 N N R 14.782 -5.702 28.834 0.507  0.456  -1.129 CA  DGL 2  
DGL C   C   C 0 1 N N N 14.875 -6.180 30.276 -0.253 0.017  -2.354 C   DGL 3  
DGL O   O   O 0 1 N N N 14.832 -7.381 30.553 -0.015 -1.053 -2.862 O   DGL 4  
DGL CB  CB  C 0 1 N N N 13.397 -5.090 28.574 -0.231 -0.014 0.124  CB  DGL 5  
DGL CG  CG  C 0 1 N N N 13.060 -4.844 27.093 0.540  0.430  1.368  CG  DGL 6  
DGL CD  CD  C 0 1 N N N 13.663 -3.568 26.500 -0.186 -0.032 2.603  CD  DGL 7  
DGL OE1 OE1 O 0 1 N N N 14.422 -2.859 27.182 -1.216 -0.655 2.500  OE1 DGL 8  
DGL OE2 OE2 O 0 1 N N N 13.367 -3.264 25.323 0.310  0.246  3.819  OE2 DGL 9  
DGL OXT OXT O 0 1 N Y N 15.022 -5.237 31.196 -1.194 0.815  -2.882 OXT DGL 10 
DGL H   H   H 0 1 N N N 15.750 -4.415 27.507 2.263  0.121  -2.041 H   DGL 11 
DGL H2  HN2 H 0 1 N Y N 16.741 -5.108 28.671 1.734  -1.131 -1.162 H2  DGL 12 
DGL HA  HA  H 0 1 N N N 14.942 -6.601 28.194 0.583  1.543  -1.119 HA  DGL 13 
DGL HB2 1HB H 0 1 N N N 12.605 -5.714 29.049 -1.230 0.419  0.142  HB2 DGL 14 
DGL HB3 2HB H 0 1 N N N 13.277 -4.147 29.157 -0.308 -1.101 0.114  HB3 DGL 15 
DGL HG2 1HG H 0 1 N N N 13.348 -5.728 26.479 1.540  -0.003 1.350  HG2 DGL 16 
DGL HG3 2HG H 0 1 N N N 11.955 -4.855 26.941 0.617  1.518  1.378  HG3 DGL 17 
DGL HE2 HE2 H 0 1 N N N 13.741 -2.472 24.955 -0.156 -0.051 4.612  HE2 DGL 18 
DGL HXT HXT H 0 1 N Y N 15.080 -5.535 32.096 -1.682 0.534  -3.667 HXT DGL 19 
# 
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 
DGL N   CA  SING N N 1  
DGL N   H   SING N N 2  
DGL N   H2  SING N N 3  
DGL CA  C   SING N N 4  
DGL CA  CB  SING N N 5  
DGL CA  HA  SING N N 6  
DGL C   O   DOUB N N 7  
DGL C   OXT SING N N 8  
DGL CB  CG  SING N N 9  
DGL CB  HB2 SING N N 10 
DGL CB  HB3 SING N N 11 
DGL CG  CD  SING N N 12 
DGL CG  HG2 SING N N 13 
DGL CG  HG3 SING N N 14 
DGL CD  OE1 DOUB N N 15 
DGL CD  OE2 SING N N 16 
DGL OE2 HE2 SING N N 17 
DGL OXT HXT SING N N 18 
# 
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 
DGL SMILES           ACDLabs              10.04 "O=C(O)CCC(N)C(=O)O"                                                                  
DGL InChI            InChI                1.02b "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H" 
DGL InChIKey         InChI                1.02b WHUUTDBJXJRKMK-VCKMXKKJDF                                                             
DGL SMILES_CANONICAL CACTVS               3.341 "N[C@H](CCC(O)=O)C(O)=O"                                                              
DGL SMILES           CACTVS               3.341 "N[CH](CCC(O)=O)C(O)=O"                                                               
DGL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)[C@H](C(=O)O)N"                                                            
DGL SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)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 
DGL "SYSTEMATIC NAME" ACDLabs              10.04 "D-glutamic acid"               
DGL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-aminopentanedioic acid" 
# 
