data_GGL
# 
_chem_comp.id                                    GGL 
_chem_comp.name                                  "GAMMA-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               GLU 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      GLU 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        147.129 
_chem_comp.one_letter_code                       E 
_chem_comp.three_letter_code                     GGL 
_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        1BX9 
_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 
GGL N   N   N 0 1 N N N 22.527 25.642 23.666 1.860  -0.127 1.155  N   GGL 1  
GGL CA  CA  C 0 1 N N S 21.047 25.631 23.839 0.512  0.457  1.139  CA  GGL 2  
GGL CB  CB  C 0 1 N N N 20.449 26.917 23.292 -0.232 -0.014 -0.111 CB  GGL 3  
GGL CG  CG  C 0 1 N N N 18.960 27.007 23.462 0.532  0.430  -1.359 CG  GGL 4  
GGL CC  CC  C 0 1 N N N 20.415 24.442 23.125 -0.240 0.018  2.368  CC  GGL 5  
GGL O1  O1  O 0 1 N N N 19.454 23.879 23.682 0.000  -1.052 2.874  O1  GGL 6  
GGL O2  O2  O 0 1 N N N 20.905 24.069 22.041 -1.179 0.816  2.900  O2  GGL 7  
GGL C   C   C 0 1 N N N 18.394 28.299 22.941 -0.201 -0.033 -2.590 C   GGL 8  
GGL O   O   O 0 1 N N N 19.025 29.005 22.154 -1.230 -0.656 -2.481 O   GGL 9  
GGL OXT OXT O 0 1 N Y N 17.179 28.597 23.380 0.288  0.245  -3.809 OXT GGL 10 
GGL HN1 1HN H 0 1 N N N 22.928 24.779 24.033 2.288  0.104  0.272  HN1 GGL 11 
GGL HN2 2HN H 0 1 N N N 22.954 26.469 24.082 1.741  -1.129 1.165  HN2 GGL 12 
GGL HA  HA  H 0 1 N N N 20.833 25.546 24.930 0.588  1.544  1.128  HA  GGL 13 
GGL HB1 1HB H 0 1 N N N 20.951 27.806 23.738 -0.308 -1.101 -0.100 HB1 GGL 14 
GGL HB2 2HB H 0 1 N N N 20.733 27.060 22.223 -1.232 0.419  -0.123 HB2 GGL 15 
GGL HG1 1HG H 0 1 N N N 18.450 26.130 22.997 0.608  1.518  -1.369 HG1 GGL 16 
GGL HG2 2HG H 0 1 N N N 18.668 26.842 24.525 1.532  -0.003 -1.346 HG2 GGL 17 
GGL HO2 HO2 H 0 1 N N N 20.511 23.327 21.596 -1.662 0.534  3.689  HO2 GGL 18 
GGL HXT HXT H 0 1 N Y N 16.821 29.413 23.050 -0.182 -0.052 -4.599 HXT GGL 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 
GGL N   CA  SING N N 1  
GGL N   HN1 SING N N 2  
GGL N   HN2 SING N N 3  
GGL CA  CB  SING N N 4  
GGL CA  CC  SING N N 5  
GGL CA  HA  SING N N 6  
GGL CB  CG  SING N N 7  
GGL CB  HB1 SING N N 8  
GGL CB  HB2 SING N N 9  
GGL CG  C   SING N N 10 
GGL CG  HG1 SING N N 11 
GGL CG  HG2 SING N N 12 
GGL CC  O1  DOUB N N 13 
GGL CC  O2  SING N N 14 
GGL O2  HO2 SING N N 15 
GGL C   O   DOUB N N 16 
GGL C   OXT SING N N 17 
GGL 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 
GGL SMILES           ACDLabs              10.04 "O=C(O)CCC(N)C(=O)O"                                                                  
GGL 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" 
GGL InChIKey         InChI                1.02b WHUUTDBJXJRKMK-IQTGVIGADK                                                             
GGL SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCC(O)=O)C(O)=O"                                                             
GGL SMILES           CACTVS               3.341 "N[CH](CCC(O)=O)C(O)=O"                                                               
GGL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)[C@@H](C(=O)O)N"                                                           
GGL 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 
GGL "SYSTEMATIC NAME" ACDLabs              10.04 "L-glutamic acid"               
GGL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminopentanedioic acid" 
# 
