data_QMM
# 
_chem_comp.id                                    QMM 
_chem_comp.name                                  N,N-dimethyl-L-glutamine 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H14 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               GLN 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-07-06 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        174.198 
_chem_comp.one_letter_code                       Q 
_chem_comp.three_letter_code                     QMM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2H6M 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
QMM C    CC   C 0 1 N N N Y N Y -5.302 -1.312 34.624 3.083  -0.210 0.118  CC   QMM 1  
QMM CD   CD   C 0 1 N N N N N N -6.447 -1.965 39.273 -1.867 -0.384 -0.100 CD   QMM 2  
QMM CG   CG   C 0 1 N N N N N N -6.786 -2.052 37.815 -0.679 0.475  0.252  CG   QMM 3  
QMM N    NQ   N 0 1 N N N Y Y N -5.335 -3.591 35.339 1.845  1.763  -0.574 NQ   QMM 4  
QMM OXT  OQ   O 0 1 N Y N Y N Y -5.717 0.090  34.618 3.474  -1.079 1.064  OQ   QMM 5  
QMM OE1  OE1  O 0 1 N N N N N N -5.389 -1.460 39.641 -1.697 -1.497 -0.551 OE1  QMM 6  
QMM NE2  NE2  N 0 1 N N N N N N -7.362 -2.468 40.113 -3.116 0.085  0.086  NE2  QMM 7  
QMM CH1  CH1  C 0 1 N N N N N N -8.620 -3.070 39.673 -3.321 1.430  0.631  CH1  QMM 8  
QMM CH2  CH2  C 0 1 N N N N N N -7.199 -2.471 41.559 -4.271 -0.750 -0.256 CH2  QMM 9  
QMM CA   CQA  C 0 1 N N S Y N N -5.898 -2.281 35.612 1.816  0.584  0.303  CQA  QMM 10 
QMM CB   CQB  C 0 1 N N N N N N -5.538 -1.840 37.025 0.611  -0.288 -0.054 CQB  QMM 11 
QMM O    O    O 0 1 N N N Y N Y -4.813 -1.623 33.175 3.750  -0.061 -0.878 O    QMM 12 
QMM HG1  HG   H 0 1 N N N N N N -7.206 -3.043 37.589 -0.707 1.392  -0.337 HG   QMM 13 
QMM HG2  HGA  H 0 1 N N N N N N -7.525 -1.279 37.558 -0.712 0.724  1.312  HGA  QMM 14 
QMM H    HNQ  H 0 1 N N N Y Y N -5.713 -4.257 35.981 1.918  1.491  -1.543 HNQ  QMM 15 
QMM H2   HNQA H 0 1 N Y N Y Y N -5.563 -3.863 34.404 1.036  2.346  -0.422 HNQA QMM 16 
QMM HXT  HOQ  H 0 1 N Y N Y N Y -5.588 0.455  33.751 4.294  -1.566 0.900  HOQ  QMM 17 
QMM HH1  HH1  H 0 1 N N N N N N -9.193 -3.405 40.550 -3.369 2.149  -0.187 HH1  QMM 18 
QMM HH1A HH1A H 0 0 N N N N N N -9.207 -2.326 39.114 -4.254 1.456  1.193  HH1A QMM 19 
QMM HH1B HH1B H 0 0 N N N N N N -8.406 -3.932 39.024 -2.492 1.684  1.291  HH1B QMM 20 
QMM HH2  HH2  H 0 1 N N N N N N -8.080 -2.935 42.027 -3.924 -1.708 -0.643 HH2  QMM 21 
QMM HH2A HH2A H 0 0 N N N N N N -6.298 -3.043 41.825 -4.876 -0.916 0.635  HH2A QMM 22 
QMM HH2B HH2B H 0 0 N N N N N N -7.096 -1.436 41.918 -4.871 -0.247 -1.014 HH2B QMM 23 
QMM HA   HQA  H 0 1 N N N Y N N -6.994 -2.313 35.522 1.737  0.906  1.342  HQA  QMM 24 
QMM HB2  HQB  H 0 1 N N N N N N -5.231 -0.784 37.045 0.639  -1.205 0.535  HQB  QMM 25 
QMM HB3  HQBA H 0 1 N N N N N N -4.708 -2.438 37.428 0.644  -0.536 -1.115 HQBA QMM 26 
# 
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 
QMM O   C    DOUB N N 1  
QMM OXT C    SING N N 2  
QMM C   CA   SING N N 3  
QMM CG  CD   SING N N 4  
QMM CD  OE1  DOUB N N 5  
QMM CD  NE2  SING N N 6  
QMM CB  CG   SING N N 7  
QMM CG  HG1  SING N N 8  
QMM CG  HG2  SING N N 9  
QMM N   CA   SING N N 10 
QMM N   H    SING N N 11 
QMM N   H2   SING N N 12 
QMM OXT HXT  SING N N 13 
QMM CH1 NE2  SING N N 14 
QMM NE2 CH2  SING N N 15 
QMM CH1 HH1  SING N N 16 
QMM CH1 HH1A SING N N 17 
QMM CH1 HH1B SING N N 18 
QMM CH2 HH2  SING N N 19 
QMM CH2 HH2A SING N N 20 
QMM CH2 HH2B SING N N 21 
QMM CA  CB   SING N N 22 
QMM CA  HA   SING N N 23 
QMM CB  HB2  SING N N 24 
QMM CB  HB3  SING N N 25 
# 
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 
QMM SMILES           ACDLabs              12.01 "O=C(N(C)C)CCC(N)C(=O)O"                                                               
QMM SMILES_CANONICAL CACTVS               3.370 "CN(C)C(=O)CC[C@H](N)C(O)=O"                                                           
QMM SMILES           CACTVS               3.370 "CN(C)C(=O)CC[CH](N)C(O)=O"                                                            
QMM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)C(=O)CC[C@@H](C(=O)O)N"                                                          
QMM SMILES           "OpenEye OEToolkits" 1.7.0 "CN(C)C(=O)CCC(C(=O)O)N"                                                               
QMM InChI            InChI                1.03  "InChI=1S/C7H14N2O3/c1-9(2)6(10)4-3-5(8)7(11)12/h5H,3-4,8H2,1-2H3,(H,11,12)/t5-/m0/s1" 
QMM InChIKey         InChI                1.03  SMWQVIPJGSEJPA-YFKPBYRVSA-N                                                            
# 
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 
QMM "SYSTEMATIC NAME" ACDLabs              12.01 N,N-dimethyl-L-glutamine                               
QMM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-5-(dimethylamino)-5-oxo-pentanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QMM "Create component"  2010-07-06 RCSB 
QMM "Modify descriptor" 2011-06-04 RCSB 
QMM "Modify backbone"   2023-11-03 PDBE 
# 
