data_GLQ
# 
_chem_comp.id                                    GLQ 
_chem_comp.name                                  "4-AMINO-5-OXO-PENTANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H9 N O3" 
_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                        131.130 
_chem_comp.one_letter_code                       E 
_chem_comp.three_letter_code                     GLQ 
_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 
GLQ N   N   N 0 1 N N N ? ? ? 1.704  1.402  -0.472 N   GLQ 1  
GLQ CA  CA  C 0 1 N N N ? ? ? 1.457  0.314  0.483  CA  GLQ 2  
GLQ C   C   C 0 1 N N N ? ? ? 2.589  -0.679 0.417  C   GLQ 3  
GLQ O   O   O 0 1 N N N ? ? ? 3.506  -0.499 -0.347 O   GLQ 4  
GLQ CB  CB  C 0 1 N N N ? ? ? 0.143  -0.386 0.130  CB  GLQ 5  
GLQ CG  CG  C 0 1 N N N ? ? ? -1.021 0.589  0.317  CG  GLQ 6  
GLQ CD  CD  C 0 1 N N N ? ? ? -2.315 -0.100 -0.030 CD  GLQ 7  
GLQ OE1 OE1 O 0 1 N N N ? ? ? -2.307 -1.253 -0.391 OE1 GLQ 8  
GLQ OE2 OE2 O 0 1 N N N ? ? ? -3.476 0.567  0.061  OE2 GLQ 9  
GLQ H   H   H 0 1 N N N ? ? ? 2.623  1.765  -0.267 H   GLQ 10 
GLQ H2  HN2 H 0 1 N Y N ? ? ? 1.757  0.979  -1.387 H2  GLQ 11 
GLQ HA  HA  H 0 1 N N N ? ? ? 1.391  0.723  1.491  HA  GLQ 12 
GLQ HXT HXT H 0 1 N Y N ? ? ? 2.579  -1.552 1.053  HXT GLQ 13 
GLQ HB1 1HB H 0 1 N N N ? ? ? 0.176  -0.718 -0.908 HB1 GLQ 14 
GLQ HB2 2HB H 0 1 N N N ? ? ? 0.004  -1.248 0.783  HB2 GLQ 15 
GLQ HG1 1HG H 0 1 N N N ? ? ? -1.053 0.921  1.355  HG1 GLQ 16 
GLQ HG2 2HG H 0 1 N N N ? ? ? -0.881 1.451  -0.335 HG2 GLQ 17 
GLQ HE2 HE2 H 0 1 N N N ? ? ? -4.307 0.124  -0.162 HE2 GLQ 18 
# 
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 
GLQ N   CA  SING N N 1  
GLQ N   H   SING N N 2  
GLQ N   H2  SING N N 3  
GLQ CA  C   SING N N 4  
GLQ CA  CB  SING N N 5  
GLQ CA  HA  SING N N 6  
GLQ C   O   DOUB N N 7  
GLQ C   HXT SING N N 8  
GLQ CB  CG  SING N N 9  
GLQ CB  HB1 SING N N 10 
GLQ CB  HB2 SING N N 11 
GLQ CG  CD  SING N N 12 
GLQ CG  HG1 SING N N 13 
GLQ CG  HG2 SING N N 14 
GLQ CD  OE1 DOUB N N 15 
GLQ CD  OE2 SING N N 16 
GLQ OE2 HE2 SING N N 17 
# 
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 
GLQ SMILES           CACTVS               2.87  "NC(CCC(O)=O)C=O"                                                    
GLQ SMILES_CANONICAL CACTVS               2.87  "NC(CCC(O)=O)C=O"                                                    
GLQ INCHI            InChi                1     "InChI=1/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1" 
GLQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)[C@@H](C=O)N"                                             
GLQ SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)C(C=O)N"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           GLQ 
_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        "(4S)-4-amino-5-oxo-pentanoic acid" 
# 
