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 #