data_EME # _chem_comp.id EME _chem_comp.name "N-methyl-L-glutamic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N O4" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-20 _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 161.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EME _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 4E82 _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 EME C7 C7 C 0 1 N N N N N N -9.639 -7.219 11.730 -2.062 2.383 -0.213 C7 EME 1 EME N N2 N 0 1 N N N Y Y N -10.527 -6.602 12.584 -1.183 1.435 0.484 N2 EME 2 EME CA CA C 0 1 N N S Y N N -10.932 -7.143 13.893 -0.994 0.212 -0.309 CA EME 3 EME C C C 0 1 N N N Y N Y -9.710 -7.058 14.817 -2.114 -0.753 -0.018 C EME 4 EME O O O 0 1 N N N Y N Y -8.700 -7.778 14.738 -2.692 -0.706 1.043 O EME 5 EME CB CB C 0 1 N N N N N N -11.472 -8.569 13.764 0.343 -0.433 0.059 CB EME 6 EME CG CG C 0 1 N N N N N N -11.987 -9.080 15.124 1.487 0.497 -0.352 CG EME 7 EME CD CD C 0 1 N N N N N N -12.075 -10.642 15.063 2.805 -0.139 0.010 CD EME 8 EME OE2 OE2 O 0 1 N N N N N N -12.462 -11.105 13.923 2.827 -1.223 0.542 OE2 EME 9 EME OE1 OE1 O 0 1 N N N N N N -11.676 -11.301 16.072 3.955 0.501 -0.258 OE1 EME 10 EME OXT OXT O 0 1 N Y N Y N Y -9.884 -5.943 15.778 -2.470 -1.665 -0.936 OXT EME 11 EME H1 H1 H 0 1 N N N N N N -9.513 -6.606 10.825 -2.250 3.243 0.430 H1 EME 12 EME H4 H2 H 0 1 N N N N N N -8.667 -7.335 12.233 -1.582 2.716 -1.133 H2 EME 13 EME H3 H3 H 0 1 N N N N N N -10.027 -8.209 11.450 -3.007 1.895 -0.452 H3 EME 14 EME H H4 H 0 1 N Y N Y Y N -10.137 -5.701 12.774 -0.296 1.861 0.707 H4 EME 15 EME HA H6 H 0 1 N N N Y N N -11.727 -6.509 14.313 -0.998 0.463 -1.370 H6 EME 16 EME H7 H7 H 0 1 N N N N N N -12.298 -8.578 13.038 0.381 -0.602 1.135 H7 EME 17 EME H8 H8 H 0 1 N N N N N N -10.667 -9.230 13.411 0.443 -1.384 -0.463 H8 EME 18 EME H9 H9 H 0 1 N N N N N N -11.293 -8.778 15.922 1.449 0.666 -1.428 H9 EME 19 EME H10 H10 H 0 1 N N N N N N -12.983 -8.659 15.326 1.388 1.449 0.170 H10 EME 20 EME H11 H11 H 0 1 N N N N N N -11.699 -12.230 15.873 4.774 0.053 -0.007 H11 EME 21 EME HXT H12 H 0 1 N Y N Y N Y -9.107 -5.867 16.319 -3.194 -2.262 -0.704 H12 EME 22 # 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 EME C7 N SING N N 1 EME N CA SING N N 2 EME CB CA SING N N 3 EME CB CG SING N N 4 EME CA C SING N N 5 EME OE2 CD DOUB N N 6 EME O C DOUB N N 7 EME CD CG SING N N 8 EME CD OE1 SING N N 9 EME C OXT SING N N 10 EME C7 H1 SING N N 11 EME C7 H4 SING N N 12 EME C7 H3 SING N N 13 EME N H SING N N 14 EME CA HA SING N N 15 EME CB H7 SING N N 16 EME CB H8 SING N N 17 EME CG H9 SING N N 18 EME CG H10 SING N N 19 EME OE1 H11 SING N N 20 EME OXT HXT SING N N 21 # 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 EME SMILES ACDLabs 12.01 "O=C(O)C(NC)CCC(=O)O" EME InChI InChI 1.03 "InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1" EME InChIKey InChI 1.03 XLBVNMSMFQMKEY-BYPYZUCNSA-N EME SMILES_CANONICAL CACTVS 3.370 "CN[C@@H](CCC(O)=O)C(O)=O" EME SMILES CACTVS 3.370 "CN[CH](CCC(O)=O)C(O)=O" EME SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN[C@@H](CCC(=O)O)C(=O)O" EME SMILES "OpenEye OEToolkits" 1.7.6 "CNC(CCC(=O)O)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 EME "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-L-glutamic acid" EME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-(methylamino)pentanedioic 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 EME "Create component" 2012-03-20 RCSB EME "Modify backbone" 2023-11-03 PDBE #