data_MGN # _chem_comp.id MGN _chem_comp.name 2-METHYL-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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 MGN _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 1MRO _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 MGN N N N 0 1 N N N Y Y N 25.278 21.406 -7.028 -1.437 -1.000 -1.107 N MGN 1 MGN CA CA C 0 1 N N S Y N N 25.929 20.457 -7.708 -0.452 0.086 -1.035 CA MGN 2 MGN CB1 CB1 C 0 1 N N N N N N 27.332 20.083 -7.262 0.349 -0.035 0.261 CB1 MGN 3 MGN CB2 CB2 C 0 1 N N N N N N 26.078 20.605 -9.221 -1.175 1.434 -1.063 CB2 MGN 4 MGN CG CG C 0 1 N N N N N N 28.382 21.154 -7.509 -0.600 0.057 1.458 CG MGN 5 MGN CD CD C 0 1 N N N N N N 29.712 20.785 -6.871 0.188 -0.063 2.736 CD MGN 6 MGN OE1 OE1 O 0 1 N N N N N N 29.801 20.646 -5.658 1.392 -0.209 2.694 OE1 MGN 7 MGN NE2 NE2 N 0 1 N N N N N N 30.722 20.540 -7.691 -0.442 -0.008 3.925 NE2 MGN 8 MGN C C C 0 1 N N N Y N Y 25.127 19.159 -7.269 0.483 -0.005 -2.214 C MGN 9 MGN O O O 0 1 N N N Y N Y 24.693 18.371 -8.113 1.623 0.380 -2.111 O MGN 10 MGN OXT OXT O 0 1 N Y N Y N Y 24.787 19.114 -5.984 0.049 -0.515 -3.377 OXT MGN 11 MGN H 1HN H 0 1 N N N Y Y N 24.335 21.657 -7.327 -1.972 -0.962 -0.252 H MGN 12 MGN H2 2HN H 0 1 N Y N Y Y N 25.853 22.248 -6.999 -0.918 -1.864 -1.086 H2 MGN 13 MGN HB11 1HB1 H 0 0 N N N N N N 27.329 19.783 -6.188 0.864 -0.995 0.281 HB11 MGN 14 MGN HB12 2HB1 H 0 0 N N N N N N 27.643 19.120 -7.730 1.080 0.770 0.314 HB12 MGN 15 MGN HB21 1HB2 H 0 0 N N N N N N 26.621 19.813 -9.788 -0.444 2.240 -1.010 HB21 MGN 16 MGN HB22 2HB2 H 0 0 N N N N N N 25.066 20.740 -9.670 -1.746 1.521 -1.987 HB22 MGN 17 MGN HB23 3HB2 H 0 0 N N N N N N 26.547 21.592 -9.441 -1.852 1.500 -0.210 HB23 MGN 18 MGN HG1 1HG H 0 1 N N N N N N 28.496 21.370 -8.596 -1.115 1.017 1.438 HG1 MGN 19 MGN HG2 2HG H 0 1 N N N N N N 28.030 22.156 -7.170 -1.331 -0.749 1.405 HG2 MGN 20 MGN HN21 1HN2 H 0 0 N N N N N N 30.647 20.655 -8.701 0.065 -0.086 4.748 HN21 MGN 21 MGN HN22 2HN2 H 0 0 N N N N N N 31.614 20.292 -7.263 -1.404 0.108 3.959 HN22 MGN 22 MGN HXT HXT H 0 1 N Y N Y N Y 24.307 18.337 -5.721 0.649 -0.574 -4.133 HXT MGN 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 MGN N CA SING N N 1 MGN N H SING N N 2 MGN N H2 SING N N 3 MGN CA CB1 SING N N 4 MGN CA CB2 SING N N 5 MGN CA C SING N N 6 MGN CB1 CG SING N N 7 MGN CB1 HB11 SING N N 8 MGN CB1 HB12 SING N N 9 MGN CB2 HB21 SING N N 10 MGN CB2 HB22 SING N N 11 MGN CB2 HB23 SING N N 12 MGN CG CD SING N N 13 MGN CG HG1 SING N N 14 MGN CG HG2 SING N N 15 MGN CD OE1 DOUB N N 16 MGN CD NE2 SING N N 17 MGN NE2 HN21 SING N N 18 MGN NE2 HN22 SING N N 19 MGN C O DOUB N N 20 MGN C OXT SING N N 21 MGN 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 MGN SMILES ACDLabs 10.04 "O=C(N)CCC(N)(C(=O)O)C" MGN SMILES_CANONICAL CACTVS 3.341 "C[C@](N)(CCC(N)=O)C(O)=O" MGN SMILES CACTVS 3.341 "C[C](N)(CCC(N)=O)C(O)=O" MGN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@](CCC(=O)N)(C(=O)O)N" MGN SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCC(=O)N)(C(=O)O)N" MGN InChI InChI 1.03 "InChI=1S/C6H12N2O3/c1-6(8,5(10)11)3-2-4(7)9/h2-3,8H2,1H3,(H2,7,9)(H,10,11)/t6-/m0/s1" MGN InChIKey InChI 1.03 YLTNWAQTQJRBKR-LURJTMIESA-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 MGN "SYSTEMATIC NAME" ACDLabs 10.04 2-methyl-L-glutamine MGN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2,5-diamino-2-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 MGN "Create component" 1999-07-08 RCSB MGN "Modify descriptor" 2011-06-04 RCSB MGN "Modify backbone" 2023-11-03 PDBE #