data_NLQ
# 
_chem_comp.id                                    NLQ 
_chem_comp.name                                  N~2~-ACETYL-L-GLUTAMINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H12 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               GLN 
_chem_comp.pdbx_synonyms                         N-ACETYL-L-GLUTAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-12 
_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                        188.181 
_chem_comp.one_letter_code                       Q 
_chem_comp.three_letter_code                     NLQ 
_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        1XPY 
_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 
NLQ OXT  O    O 0 1 N Y N 60.549 27.268 32.460 -1.789 1.182  -1.941 OXT  NLQ 1  
NLQ C    C    C 0 1 N N N 60.562 26.461 31.492 -1.650 -0.035 -1.394 C    NLQ 2  
NLQ O    OXT  O 0 1 N N N 60.717 26.802 30.294 -2.498 -0.878 -1.572 O    NLQ 3  
NLQ CA   CA   C 0 1 N N S 60.435 24.991 31.786 -0.437 -0.352 -0.558 CA   NLQ 4  
NLQ N    N    N 0 1 N N N 59.581 24.228 30.862 0.701  0.437  -1.032 N    NLQ 5  
NLQ C6   C6   C 0 1 N N N 58.496 24.824 30.109 1.512  -0.055 -1.989 C6   NLQ 6  
NLQ O4   O4   O 0 1 N N N 57.572 25.358 31.033 1.297  -1.153 -2.458 O4   NLQ 7  
NLQ C7   C7   C 0 1 N N N 57.818 23.789 29.225 2.684  0.756  -2.477 C7   NLQ 8  
NLQ CB   CB   C 0 1 N N N 61.868 24.468 31.717 -0.722 -0.008 0.905  CB   NLQ 9  
NLQ CG   CG   C 0 1 N N N 62.595 24.386 33.051 0.508  -0.329 1.754  CG   NLQ 10 
NLQ CD   CD   C 0 1 N N N 62.744 22.907 33.366 0.227  0.008  3.195  CD   NLQ 11 
NLQ NE2  NE2  N 0 1 N N N 61.462 22.390 32.944 1.175  -0.192 4.132  NE2  NLQ 12 
NLQ OE1  OE1  O 0 1 N N N 63.790 22.288 32.625 -0.851 0.462  3.512  OE1  NLQ 13 
NLQ HO   HO   H 0 1 N N N 60.432 27.010 33.367 -2.568 1.385  -2.478 HO   NLQ 14 
NLQ HA   HA   H 0 1 N N N 59.932 24.859 32.773 -0.204 -1.413 -0.643 HA   NLQ 15 
NLQ H    HN   H 0 1 N N N 59.751 23.230 30.736 0.873  1.315  -0.656 H    NLQ 16 
NLQ H71  1H7  H 0 1 N N N 57.475 22.906 29.813 3.218  0.198  -3.245 H71  NLQ 17 
NLQ H72  2H7  H 0 1 N N N 56.983 24.248 28.646 2.325  1.697  -2.894 H72  NLQ 18 
NLQ H73  3H7  H 0 1 N N N 58.549 23.274 28.558 3.355  0.961  -1.643 H73  NLQ 19 
NLQ HB2  1HB  H 0 1 N N N 62.462 25.074 30.994 -1.570 -0.596 1.257  HB2  NLQ 20 
NLQ HB3  2HB  H 0 1 N N N 61.890 23.477 31.207 -0.956 1.052  0.990  HB3  NLQ 21 
NLQ HG2  1HG  H 0 1 N N N 62.096 24.964 33.864 1.356  0.257  1.401  HG2  NLQ 22 
NLQ HG3  2HG  H 0 1 N N N 63.562 24.941 33.063 0.741  -1.391 1.668  HG3  NLQ 23 
NLQ HE21 1HE2 H 0 0 N N N 61.562 21.397 33.156 0.994  0.025  5.059  HE21 NLQ 24 
NLQ HE22 2HE2 H 0 0 N N N 60.713 22.834 33.475 2.038  -0.555 3.878  HE22 NLQ 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 
NLQ OXT C    SING N N 1  
NLQ OXT HO   SING N N 2  
NLQ C   O    DOUB N N 3  
NLQ C   CA   SING N N 4  
NLQ CA  N    SING N N 5  
NLQ CA  CB   SING N N 6  
NLQ CA  HA   SING N N 7  
NLQ N   C6   SING N N 8  
NLQ N   H    SING N N 9  
NLQ C6  O4   DOUB N N 10 
NLQ C6  C7   SING N N 11 
NLQ C7  H71  SING N N 12 
NLQ C7  H72  SING N N 13 
NLQ C7  H73  SING N N 14 
NLQ CB  CG   SING N N 15 
NLQ CB  HB2  SING N N 16 
NLQ CB  HB3  SING N N 17 
NLQ CG  CD   SING N N 18 
NLQ CG  HG2  SING N N 19 
NLQ CG  HG3  SING N N 20 
NLQ CD  NE2  SING N N 21 
NLQ CD  OE1  DOUB N N 22 
NLQ NE2 HE21 SING N N 23 
NLQ NE2 HE22 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 
NLQ SMILES           ACDLabs              10.04 "O=C(NC(C(=O)O)CCC(=O)N)C"                                                                                         
NLQ InChI            InChI                1.02b "InChI=1/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1/f/h9,12H,8H2" 
NLQ InChIKey         InChI                1.02b KSMRODHGGIIXDV-BRKXTTCWDT                                                                                          
NLQ SMILES_CANONICAL CACTVS               3.341 "CC(=O)N[C@@H](CCC(N)=O)C(O)=O"                                                                                    
NLQ SMILES           CACTVS               3.341 "CC(=O)N[CH](CCC(N)=O)C(O)=O"                                                                                      
NLQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](CCC(=O)N)C(=O)O"                                                                                    
NLQ SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(CCC(=O)N)C(=O)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 
NLQ "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-acetyl-L-glutamine                         
NLQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-5-amino-5-oxo-pentanoic acid" 
# 
