data_CGA
# 
_chem_comp.id                                    CGA 
_chem_comp.name                                  "CARBOXYMETHYLATED GLUTAMIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H11 N O6" 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        205.165 
_chem_comp.one_letter_code                       E 
_chem_comp.three_letter_code                     CGA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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 
CGA N   N   N 0 1 N N N ? ? ? 2.925  1.818  -0.485 N   CGA 1  
CGA CA  CA  C 0 1 N N N ? ? ? 2.885  0.607  0.346  CA  CGA 2  
CGA C   C   C 0 1 N N N ? ? ? 4.144  -0.192 0.130  C   CGA 3  
CGA O   O   O 0 1 N N N ? ? ? 4.809  -0.015 -0.863 O   CGA 4  
CGA CB  CB  C 0 1 N N N ? ? ? 1.671  -0.239 -0.044 CB  CGA 5  
CGA CG  CG  C 0 1 N N N ? ? ? 0.388  0.525  0.291  CG  CGA 6  
CGA CD  CD  C 0 1 N N N ? ? ? -0.807 -0.307 -0.093 CD  CGA 7  
CGA OE1 OE1 O 0 1 N N N ? ? ? -0.650 -1.400 -0.584 OE1 CGA 8  
CGA OE2 OE2 O 0 1 N N N ? ? ? -2.047 0.164  0.111  OE2 CGA 9  
CGA C1  C1  C 0 1 N N N ? ? ? -4.463 0.114  0.072  C1  CGA 10 
CGA C2  C2  C 0 1 N N N ? ? ? -3.199 -0.638 -0.259 C2  CGA 11 
CGA O1  O1  O 0 1 N N N ? ? ? -4.398 1.214  0.568  O1  CGA 12 
CGA O2  O2  O 0 1 N N N ? ? ? -5.659 -0.437 -0.185 O2  CGA 13 
CGA OXT OXT O 0 1 N Y N ? ? ? 4.527  -1.101 1.040  OXT CGA 14 
CGA H   1HN H 0 1 N N N ? ? ? 3.791  2.290  -0.268 H   CGA 15 
CGA H2  2HN H 0 1 N Y N ? ? ? 2.995  1.510  -1.443 H2  CGA 16 
CGA HA  HA  H 0 1 N N N ? ? ? 2.809  0.889  1.396  HA  CGA 17 
CGA HB1 1HB H 0 1 N N N ? ? ? 1.701  -0.446 -1.114 HB1 CGA 18 
CGA HB2 2HB H 0 1 N N N ? ? ? 1.690  -1.178 0.509  HB2 CGA 19 
CGA HG1 1HG H 0 1 N N N ? ? ? 0.358  0.733  1.361  HG1 CGA 20 
CGA HG2 2HG H 0 1 N N N ? ? ? 0.370  1.465  -0.262 HG2 CGA 21 
CGA H21 1H2 H 0 1 N N N ? ? ? -3.169 -0.845 -1.328 H21 CGA 22 
CGA H22 2H2 H 0 1 N N N ? ? ? -3.181 -1.577 0.294  H22 CGA 23 
CGA HO2 HO2 H 0 1 N N N ? ? ? -6.470 0.046  0.027  HO2 CGA 24 
CGA HXT HXT H 0 1 N Y N ? ? ? 5.335  -1.614 0.902  HXT CGA 25 
# 
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 
CGA N   CA  SING N N 1  
CGA N   H   SING N N 2  
CGA N   H2  SING N N 3  
CGA CA  C   SING N N 4  
CGA CA  CB  SING N N 5  
CGA CA  HA  SING N N 6  
CGA C   O   DOUB N N 7  
CGA C   OXT SING N N 8  
CGA CB  CG  SING N N 9  
CGA CB  HB1 SING N N 10 
CGA CB  HB2 SING N N 11 
CGA CG  CD  SING N N 12 
CGA CG  HG1 SING N N 13 
CGA CG  HG2 SING N N 14 
CGA CD  OE1 DOUB N N 15 
CGA CD  OE2 SING N N 16 
CGA OE2 C2  SING N N 17 
CGA C1  C2  SING N N 18 
CGA C1  O1  DOUB N N 19 
CGA C1  O2  SING N N 20 
CGA C2  H21 SING N N 21 
CGA C2  H22 SING N N 22 
CGA O2  HO2 SING N N 23 
CGA OXT HXT SING N N 24 
# 
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 
CGA SMILES           CACTVS               2.87  "NC(CCC(=O)OCC(O)=O)C(O)=O"                                                                  
CGA SMILES_CANONICAL CACTVS               2.87  "NC(CCC(=O)OCC(O)=O)C(O)=O"                                                                  
CGA INCHI            InChi                1     "InChI=1/C7H11NO6/c8-4(7(12)13)1-2-6(11)14-3-5(9)10/h4H,1-3,8H2,(H,9,10)(H,12,13)/t4-/m0/s1" 
CGA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)OCC(=O)O)[C@@H](C(=O)O)N"                                                           
CGA SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(=O)OCC(=O)O)C(C(=O)O)N"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           CGA 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        "(2S)-2-amino-5-(carboxymethyloxy)-5-oxo-pentanoic acid" 
# 
