data_MT2 # _chem_comp.id MT2 _chem_comp.name "[(3S)-3-amino-3-carboxypropyl](ethyl)methylsulfonium" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H16 N O2 S" _chem_comp.mon_nstd_parent_comp_id MET _chem_comp.pdbx_synonyms S-ethyl-L-Methionine _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2008-02-18 _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 178.272 _chem_comp.one_letter_code M _chem_comp.three_letter_code MT2 _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 3C8F _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 MT2 O O O 0 1 N N N Y N Y 22.499 8.562 18.996 3.772 -0.517 0.752 O MT2 1 MT2 C C C 0 1 N N N Y N Y 22.347 7.981 17.907 3.157 0.269 0.070 C MT2 2 MT2 OXT OXT O 0 1 N Y N Y N Y 22.989 8.203 16.853 3.581 1.537 -0.039 OXT MT2 3 MT2 CA CA C 0 1 N N S Y N N 21.266 6.901 17.860 1.918 -0.177 -0.662 CA MT2 4 MT2 N N N 0 1 N N N Y Y N 20.663 6.863 16.525 1.926 -1.640 -0.792 N MT2 5 MT2 CB CB C 0 1 N N N N N N 21.850 5.525 18.204 0.678 0.258 0.122 CB MT2 6 MT2 CG CG C 0 1 N N N N N N 22.879 5.082 17.146 -0.579 -0.084 -0.680 CG MT2 7 MT2 SD SD S 1 1 N N R N N N 23.436 3.389 17.529 -2.049 0.433 0.249 SD MT2 8 MT2 CE CE C 0 1 N N N N N N 24.862 2.967 16.474 -2.142 -0.796 1.580 CE MT2 9 MT2 C14 C14 C 0 1 N N N N N N 20.871 2.419 18.156 -4.746 0.327 -0.194 C14 MT2 10 MT2 C15 C15 C 0 1 N N N N N N 22.077 2.207 17.229 -3.413 -0.048 -0.846 C15 MT2 11 MT2 HA HA H 0 1 N N N Y N N 20.496 7.147 18.606 1.898 0.276 -1.653 HA MT2 12 MT2 H HN2 H 0 1 N N N Y Y N 19.667 6.854 16.609 2.700 -1.949 -1.361 HN2 MT2 13 MT2 H2 H H 0 1 N Y N Y Y N 20.947 7.671 16.008 1.944 -2.084 0.114 H MT2 14 MT2 HB1 HB1 H 0 1 N N N N N N 22.347 5.582 19.184 0.651 -0.264 1.079 HB1 MT2 15 MT2 HB2 HB2 H 0 1 N N N N N N 21.031 4.791 18.226 0.717 1.334 0.296 HB2 MT2 16 MT2 HG1 HG1 H 0 1 N N N N N N 22.415 5.101 16.149 -0.552 0.438 -1.637 HG1 MT2 17 MT2 HG2 HG2 H 0 1 N N N N N N 23.740 5.767 17.157 -0.618 -1.159 -0.854 HG2 MT2 18 MT2 HE1 HE1 H 0 1 N N N N N N 24.532 2.882 15.428 -1.232 -0.753 2.178 HE1 MT2 19 MT2 HE2 HE2 H 0 1 N N N N N N 25.624 3.756 16.555 -3.003 -0.581 2.213 HE2 MT2 20 MT2 HE3 HE3 H 0 1 N N N N N N 25.290 2.008 16.802 -2.247 -1.791 1.149 HE3 MT2 21 MT2 H14 H14 H 0 1 N N N N N N 21.215 2.470 19.200 -4.844 -0.194 0.758 H14 MT2 22 MT2 H14A H14A H 0 0 N N N N N N 20.365 3.359 17.891 -4.778 1.403 -0.024 H14A MT2 23 MT2 H14B H14B H 0 0 N N N N N N 20.169 1.580 18.042 -5.566 0.038 -0.852 H14B MT2 24 MT2 H15 H15 H 0 1 N N N N N N 21.738 2.330 16.190 -3.316 0.473 -1.798 H15 MT2 25 MT2 H15A H15A H 0 0 N N N N N N 22.470 1.199 17.428 -3.381 -1.124 -1.015 H15A MT2 26 MT2 HXT HXT H 0 1 N Y N Y N Y 23.623 8.894 17.007 4.384 1.775 0.446 HXT MT2 27 # 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 MT2 O C DOUB N N 1 MT2 C OXT SING N N 2 MT2 C CA SING N N 3 MT2 CA N SING N N 4 MT2 CA CB SING N N 5 MT2 CA HA SING N N 6 MT2 N H SING N N 7 MT2 N H2 SING N N 8 MT2 CB CG SING N N 9 MT2 CB HB1 SING N N 10 MT2 CB HB2 SING N N 11 MT2 CG SD SING N N 12 MT2 CG HG1 SING N N 13 MT2 CG HG2 SING N N 14 MT2 SD CE SING N N 15 MT2 SD C15 SING N N 16 MT2 CE HE1 SING N N 17 MT2 CE HE2 SING N N 18 MT2 CE HE3 SING N N 19 MT2 C14 C15 SING N N 20 MT2 C14 H14 SING N N 21 MT2 C14 H14A SING N N 22 MT2 C14 H14B SING N N 23 MT2 C15 H15 SING N N 24 MT2 C15 H15A SING N N 25 MT2 OXT HXT SING N N 26 # 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 MT2 SMILES ACDLabs 10.04 "O=C(O)C(N)CC[S+](C)CC" MT2 SMILES_CANONICAL CACTVS 3.341 "CC[S@@+](C)CC[C@H](N)C(O)=O" MT2 SMILES CACTVS 3.341 "CC[S+](C)CC[CH](N)C(O)=O" MT2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[S@@+](C)CC[C@@H](C(=O)O)N" MT2 SMILES "OpenEye OEToolkits" 1.5.0 "CC[S+](C)CCC(C(=O)O)N" MT2 InChI InChI 1.03 "InChI=1S/C7H15NO2S/c1-3-11(2)5-4-6(8)7(9)10/h6H,3-5,8H2,1-2H3/p+1/t6-,11+/m0/s1" MT2 InChIKey InChI 1.03 CHUUUZMZGJUUGS-UPONEAKYSA-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 MT2 "SYSTEMATIC NAME" ACDLabs 10.04 "[(3S)-3-amino-3-carboxypropyl](ethyl)methylsulfonium" MT2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S)-3-amino-4-hydroxy-4-oxo-butyl]-ethyl-methyl-sulfanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MT2 "Create component" 2008-02-18 RCSB MT2 "Modify descriptor" 2011-06-04 RCSB MT2 "Modify atom id" 2014-05-05 RCSB MT2 "Modify atom id" 2014-10-21 RCSB MT2 "Modify synonyms" 2020-06-05 PDBE MT2 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MT2 _pdbx_chem_comp_synonyms.name S-ethyl-L-Methionine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #