data_GHG
# 
_chem_comp.id                                    GHG 
_chem_comp.name                                  GAMMA-HYDROXY-GLUTAMINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H10 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               GLN 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-01-20 
_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                        162.144 
_chem_comp.one_letter_code                       Q 
_chem_comp.three_letter_code                     GHG 
_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        1RU9 
_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 
GHG N    N    N 0 1 N N N 48.924 37.391 21.202 -2.002 2.225  -1.609 N    GHG 1  
GHG CA   CA   C 0 1 N N S 49.236 38.768 21.485 -1.564 1.436  -0.454 CA   GHG 2  
GHG C    C    C 0 1 N N N 48.858 39.767 20.447 -1.116 2.417  0.616  C    GHG 3  
GHG O    O    O 0 1 N N N 48.567 39.454 19.297 -1.069 3.633  0.478  O    GHG 4  
GHG CB   CB   C 0 1 N N N 50.670 38.950 22.135 -0.419 0.510  -0.879 CB   GHG 5  
GHG CG   CG   C 0 1 N N S 51.498 37.761 22.674 -0.817 -0.557 -1.904 CG   GHG 6  
GHG OG1  OG1  O 0 1 N N N 52.624 38.538 22.953 -1.886 -1.323 -1.363 OG1  GHG 7  
GHG CD   CD   C 0 1 N N N 52.112 36.636 21.812 0.317  -1.508 -2.248 CD   GHG 8  
GHG OE1  OE1  O 0 1 N N N 51.596 36.295 20.741 0.257  -2.709 -1.994 OE1  GHG 9  
GHG NE2  NE2  N 0 1 N N N 53.158 35.905 22.232 1.387  -0.916 -2.878 NE2  GHG 10 
GHG OXT  OXT  O 0 1 N Y N ?      ?      ?      -0.737 1.794  1.761  OXT  GHG 11 
GHG H    1HN  H 0 1 N N N 49.182 36.706 21.912 -1.798 1.871  -2.516 H    GHG 12 
GHG H2   2HN  H 0 1 N Y N 49.333 37.124 20.306 -2.295 3.162  -1.447 H2   GHG 13 
GHG HA   HA   H 0 1 N N N 48.515 39.051 22.287 -2.431 0.868  -0.104 HA   GHG 14 
GHG HB2  1HB  H 0 1 N N N 51.305 39.495 21.399 0.409  1.109  -1.283 HB2  GHG 15 
GHG HB3  2HB  H 0 1 N N N 50.572 39.693 22.960 0.000  0.000  0.000  HB3  GHG 16 
GHG HG   HG   H 0 1 N N N 50.845 37.177 23.364 -1.183 -0.091 -2.825 HG   GHG 17 
GHG HG1  HG1  H 0 1 N N N 53.132 37.807 23.284 -2.629 -1.244 -1.982 HG1  GHG 18 
GHG HE21 1HE2 H 0 0 N N N 53.583 36.186 23.115 1.421  0.081  -3.068 HE21 GHG 19 
GHG HE22 2HE2 H 0 0 N N N 53.563 35.162 21.662 2.195  -1.461 -3.160 HE22 GHG 20 
GHG HXT  HXT  H 0 1 N Y N -0.241 0.637  -0.662 -0.422 2.384  2.478  HXT  GHG 21 
# 
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 
GHG N   CA   SING N N 1  
GHG N   H    SING N N 2  
GHG N   H2   SING N N 3  
GHG CA  C    SING N N 4  
GHG CA  CB   SING N N 5  
GHG CA  HA   SING N N 6  
GHG C   O    DOUB N N 7  
GHG C   OXT  SING N N 8  
GHG CB  CG   SING N N 9  
GHG CB  HB2  SING N N 10 
GHG CB  HB3  SING N N 11 
GHG CG  OG1  SING N N 12 
GHG CG  CD   SING N N 13 
GHG CG  HG   SING N N 14 
GHG OG1 HG1  SING N N 15 
GHG CD  OE1  DOUB N N 16 
GHG CD  NE2  SING N N 17 
GHG NE2 HE21 SING N N 18 
GHG NE2 HE22 SING N N 19 
GHG OXT HXT  SING N N 20 
# 
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 
GHG SMILES           ACDLabs              10.04 "O=C(O)C(N)CC(O)C(=O)N"                                                                              
GHG InChI            InChI                1.02b "InChI=1/C5H10N2O4/c6-2(5(10)11)1-3(8)4(7)9/h2-3,8H,1,6H2,(H2,7,9)(H,10,11)/t2-,3-/m0/s1/f/h10H,7H2" 
GHG InChIKey         InChI                1.02b VTJRNXQBJNWLRA-BQXZRRRBDO                                                                            
GHG SMILES_CANONICAL CACTVS               3.341 "N[C@@H](C[C@H](O)C(N)=O)C(O)=O"                                                                     
GHG SMILES           CACTVS               3.341 "N[CH](C[CH](O)C(N)=O)C(O)=O"                                                                        
GHG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)[C@@H](C(=O)N)O"                                                                  
GHG SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)C(C(=O)N)O"                                                                            
# 
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 
GHG "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,4S)-2,5-diamino-4-hydroxy-5-oxopentanoic acid (non-preferred name)" 
GHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4S)-2,5-diamino-4-hydroxy-5-oxo-pentanoic acid"                     
# 
