data_GLX
# 
_chem_comp.id                                    GLX 
_chem_comp.name                                  "GLU/GLN AMBIGUOUS" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H7 N O X2" 
_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                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        97.115 
_chem_comp.one_letter_code                       Z 
_chem_comp.three_letter_code                     GLX 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
GLX N   N   N 0 1 N N N 56.660 48.432 62.086 ? ? ? N   GLX 1  
GLX CA  CA  C 0 1 N N S 56.263 47.620 63.254 ? ? ? CA  GLX 2  
GLX C   C   C 0 1 N N N 54.816 47.189 63.080 ? ? ? C   GLX 3  
GLX O   O   O 0 1 N N N 54.451 46.038 63.269 ? ? ? O   GLX 4  
GLX CB  CB  C 0 1 N N N 56.348 48.447 64.570 ? ? ? CB  GLX 5  
GLX CG  CG  C 0 1 N N N 57.664 48.388 65.393 ? ? ? CG  GLX 6  
GLX CD  CD  C 0 1 N N N 57.384 48.100 66.889 ? ? ? CD  GLX 7  
GLX XE1 AE1 X 0 1 N N N 56.166 47.707 67.126 ? ? ? XE1 GLX 8  
GLX XE2 AE2 X 0 1 N N N 58.199 48.136 67.795 ? ? ? XE2 GLX 9  
GLX HA  HA  H 0 1 N N N 56.952 46.746 63.320 ? ? ? HA  GLX 10 
GLX H   H   H 0 1 N N N 53.932 47.778 62.783 ? ? ? H   GLX 11 
GLX HB1 1HB H 0 1 N N N 55.494 48.169 65.230 ? ? ? HB1 GLX 12 
GLX HB2 2HB H 0 1 N N N 56.107 49.512 64.346 ? ? ? HB2 GLX 13 
GLX HG1 1HG H 0 1 N N N 58.269 49.315 65.262 ? ? ? HG1 GLX 14 
GLX HG2 2HG H 0 1 N N N 58.382 47.651 64.963 ? ? ? HG2 GLX 15 
GLX HD  HD  H 0 1 N N N 58.122 48.838 67.235 ? ? ? HD  GLX 16 
# 
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 
GLX N  CA  SING N N 1  
GLX CA C   SING N N 2  
GLX CA CB  SING N N 3  
GLX CA HA  SING N N 4  
GLX C  O   DOUB N N 5  
GLX C  H   SING N N 6  
GLX CB CG  SING N N 7  
GLX CB HB1 SING N N 8  
GLX CB HB2 SING N N 9  
GLX CG CD  SING N N 10 
GLX CG HG1 SING N N 11 
GLX CG HG2 SING N N 12 
GLX CD XE1 SING N N 13 
GLX CD XE2 SING N N 14 
GLX CD HD  SING N N 15 
# 
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 
GLX INCHI            InChi                1     "InChI=C(CCC(N)C=O)([X])[X]"                     
GLX SMILES_CANONICAL CACTVS               3.341 "[C@H](CC[C@H]([N])C=O)([F,Cl,Br,I])[F,Cl,Br,I]" 
GLX SMILES           CACTVS               3.341 "[CH](CC[CH]([N])C=O)([F,Cl,Br,I])[F,Cl,Br,I]"   
GLX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "*C(*)CC[C@@H](C=O)[N]"                          
GLX SMILES           "OpenEye OEToolkits" 1.5.0 "*C(*)CCC(C=O)[N]"                               
# 
_pdbx_chem_comp_identifier.comp_id           GLX 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACD-LABS 
_pdbx_chem_comp_identifier.program_version   4.04 
_pdbx_chem_comp_identifier.identifier        "(2S)-2-amino-5-methylhexanal" 
# 
