data_LMQ # _chem_comp.id LMQ _chem_comp.name "(3S)-3-methyl-L-glutamine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id GLN _chem_comp.pdbx_synonyms beta-methylglutamine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-02 _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 160.171 _chem_comp.one_letter_code Q _chem_comp.three_letter_code LMQ _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 2RPL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 LMQ N N N 0 1 N N N Y Y N 3.324 0.491 -2.880 1.119 1.999 0.069 N LMQ 1 LMQ CA CA C 0 1 N N S Y N N 2.561 -0.488 -3.627 1.120 0.593 0.493 CA LMQ 2 LMQ CB CB C 0 1 N N S N N N 2.728 -0.230 -5.143 -0.132 -0.103 -0.045 CB LMQ 3 LMQ CB2 CB2 C 0 1 N N N N N N 2.024 1.074 -5.546 -0.132 -1.568 0.397 CB2 LMQ 4 LMQ CG CG C 0 1 N N N N N N 4.211 -0.183 -5.582 -1.378 0.595 0.504 CG LMQ 5 LMQ CD CD C 0 1 N N N N N N 4.443 0.233 -7.026 -2.609 -0.011 -0.120 CD LMQ 6 LMQ OE1 OE1 O 0 1 N N N N N N 5.020 1.287 -7.312 -2.500 -0.912 -0.925 OE1 LMQ 7 LMQ NE2 NE2 N 0 1 N N N N N N 3.856 -0.474 -7.970 -3.831 0.449 0.216 NE2 LMQ 8 LMQ C C C 0 1 N N N Y N Y 3.004 -1.880 -3.200 2.347 -0.095 -0.047 C LMQ 9 LMQ O O O 0 1 N N N Y N Y 4.202 -2.127 -3.042 2.942 0.380 -0.986 O LMQ 10 LMQ OXT OXT O 0 1 N Y N Y N Y 2.054 -2.803 -3.074 2.780 -1.235 0.514 OXT LMQ 11 LMQ H H H 0 1 N N N Y Y N 3.500 0.145 -1.958 1.903 2.496 0.464 H LMQ 12 LMQ H2 H2 H 0 1 N Y N Y Y N 4.194 0.660 -3.344 1.115 2.073 -0.938 H2 LMQ 13 LMQ HA HA H 0 1 N N N Y N N 1.485 -0.404 -3.413 1.125 0.542 1.582 HA LMQ 14 LMQ HB3 HB3 H 0 1 N N N N N N 2.260 -1.080 -5.661 -0.137 -0.052 -1.133 HB3 LMQ 15 LMQ HB21 HB21 H 0 0 N N N N N N 1.856 1.692 -4.652 -0.127 -1.619 1.486 HB21 LMQ 16 LMQ HB22 HB22 H 0 0 N N N N N N 2.654 1.625 -6.259 -1.024 -2.063 0.014 HB22 LMQ 17 LMQ HB23 HB23 H 0 0 N N N N N N 1.058 0.839 -6.016 0.756 -2.065 0.007 HB23 LMQ 18 LMQ HG2 HG2 H 0 1 N N N N N N 4.726 0.545 -4.938 -1.420 0.467 1.586 HG2 LMQ 19 LMQ HG3 HG3 H 0 1 N N N N N N 4.594 -1.210 -5.490 -1.335 1.657 0.265 HG3 LMQ 20 LMQ HE21 HE21 H 0 0 N N N N N N 3.376 -1.253 -7.566 -3.918 1.169 0.859 HE21 LMQ 21 LMQ HE22 HE22 H 0 0 N N N N N N 3.886 -0.263 -8.947 -4.623 0.059 -0.186 HE22 LMQ 22 LMQ HXT HXT H 0 1 N Y N Y N Y 2.450 -3.638 -2.853 3.572 -1.638 0.132 HXT LMQ 23 # 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 LMQ N CA SING N N 1 LMQ CA CB SING N N 2 LMQ CA C SING N N 3 LMQ CB CB2 SING N N 4 LMQ CB CG SING N N 5 LMQ CG CD SING N N 6 LMQ CD OE1 DOUB N N 7 LMQ CD NE2 SING N N 8 LMQ C O DOUB N N 9 LMQ C OXT SING N N 10 LMQ N H SING N N 11 LMQ N H2 SING N N 12 LMQ CA HA SING N N 13 LMQ CB HB3 SING N N 14 LMQ CB2 HB21 SING N N 15 LMQ CB2 HB22 SING N N 16 LMQ CB2 HB23 SING N N 17 LMQ CG HG2 SING N N 18 LMQ CG HG3 SING N N 19 LMQ NE2 HE21 SING N N 20 LMQ NE2 HE22 SING N N 21 LMQ OXT HXT SING N N 22 # 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 LMQ SMILES ACDLabs 10.04 "O=C(N)CC(C)C(N)C(=O)O" LMQ SMILES_CANONICAL CACTVS 3.341 "C[C@@H](CC(N)=O)[C@H](N)C(O)=O" LMQ SMILES CACTVS 3.341 "C[CH](CC(N)=O)[CH](N)C(O)=O" LMQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](CC(=O)N)[C@@H](C(=O)O)N" LMQ SMILES "OpenEye OEToolkits" 1.5.0 "CC(CC(=O)N)C(C(=O)O)N" LMQ InChI InChI 1.03 "InChI=1S/C6H12N2O3/c1-3(2-4(7)9)5(8)6(10)11/h3,5H,2,8H2,1H3,(H2,7,9)(H,10,11)/t3-,5-/m0/s1" LMQ InChIKey InChI 1.03 RWBLYSWJMSKZAL-UCORVYFPSA-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 LMQ "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3-methyl-L-glutamine" LMQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2,5-diamino-3-methyl-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 LMQ "Create component" 2008-06-02 PDBJ LMQ "Modify descriptor" 2011-06-04 RCSB LMQ "Modify synonyms" 2021-03-01 PDBE LMQ "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LMQ _pdbx_chem_comp_synonyms.name beta-methylglutamine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #