data_GLU
# 
_chem_comp.id                                    GLU 
_chem_comp.name                                  "GLUTAMIC ACID" 
_chem_comp.type                                  "L-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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-12-05 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         GGL 
_chem_comp.formula_weight                        147.129 
_chem_comp.one_letter_code                       E 
_chem_comp.three_letter_code                     GLU 
_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 
GLU N   N   N 0 1 N N N 88.261 -7.660 -9.990  1.860  -0.127 1.155  N   GLU 1  
GLU CA  CA  C 0 1 N N S 87.744 -7.276 -11.334 0.512  0.457  1.139  CA  GLU 2  
GLU C   C   C 0 1 N N N 88.474 -6.030 -11.811 -0.240 0.018  2.368  C   GLU 3  
GLU O   O   O 0 1 N N N 88.969 -5.292 -10.943 0.000  -1.052 2.874  O   GLU 4  
GLU CB  CB  C 0 1 N N N 86.234 -7.012 -11.267 -0.232 -0.014 -0.111 CB  GLU 5  
GLU CG  CG  C 0 1 N N N 85.437 -8.194 -10.746 0.532  0.430  -1.359 CG  GLU 6  
GLU CD  CD  C 0 1 N N N 83.937 -7.944 -10.707 -0.201 -0.033 -2.590 CD  GLU 7  
GLU OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 -1.230 -0.656 -2.481 OE1 GLU 8  
GLU OE2 OE2 O 0 1 N N N 83.260 -8.567 -9.862  0.288  0.245  -3.809 OE2 GLU 9  
GLU OXT OXT O 0 1 N Y N 88.543 -5.801 -13.033 -1.179 0.816  2.900  OXT GLU 10 
GLU H   H   H 0 1 N N N 87.771 -8.495 -9.670  1.741  -1.129 1.165  H   GLU 11 
GLU H2  HN2 H 0 1 N Y N 88.201 -6.894 -9.318  2.288  0.104  0.272  H2  GLU 12 
GLU HA  HA  H 0 1 N N N 87.922 -8.110 -12.052 0.588  1.544  1.128  HA  GLU 13 
GLU HB2 1HB H 0 1 N N N 86.019 -6.096 -10.668 -0.308 -1.101 -0.100 HB2 GLU 14 
GLU HB3 2HB H 0 1 N N N 85.846 -6.680 -12.258 -1.232 0.419  -0.123 HB3 GLU 15 
GLU HG2 1HG H 0 1 N N N 85.668 -9.114 -11.330 0.608  1.518  -1.369 HG2 GLU 16 
GLU HG3 2HG H 0 1 N N N 85.810 -8.511 -9.744  1.532  -0.003 -1.346 HG3 GLU 17 
GLU HE2 HE2 H 0 1 N N N 82.323 -8.410 -9.837  -0.182 -0.052 -4.599 HE2 GLU 18 
GLU HXT HXT H 0 1 N Y N 88.999 -5.022 -13.331 -1.662 0.534  3.689  HXT GLU 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 
GLU N   CA  SING N N 1  
GLU N   H   SING N N 2  
GLU N   H2  SING N N 3  
GLU CA  C   SING N N 4  
GLU CA  CB  SING N N 5  
GLU CA  HA  SING N N 6  
GLU C   O   DOUB N N 7  
GLU C   OXT SING N N 8  
GLU CB  CG  SING N N 9  
GLU CB  HB2 SING N N 10 
GLU CB  HB3 SING N N 11 
GLU CG  CD  SING N N 12 
GLU CG  HG2 SING N N 13 
GLU CG  HG3 SING N N 14 
GLU CD  OE1 DOUB N N 15 
GLU CD  OE2 SING N N 16 
GLU OE2 HE2 SING N N 17 
GLU 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 
GLU SMILES           ACDLabs              10.04 O=C(O)CCC(N)C(=O)O                                                                  
GLU 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-/m0/s1/f/h7,9H 
GLU InChIKey         InChI                1.02b WHUUTDBJXJRKMK-IQTGVIGADK                                                           
GLU SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCC(O)=O)C(O)=O                                                             
GLU SMILES           CACTVS               3.341 N[CH](CCC(O)=O)C(O)=O                                                               
GLU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)O)[C@@H](C(=O)O)N                                                           
GLU 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 
GLU "SYSTEMATIC NAME" ACDLabs              10.04 "L-glutamic acid"               
GLU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminopentanedioic acid" 
# 
