data_M2S # _chem_comp.id M2S _chem_comp.name "3-{[(R)-methylsulfinyl]methyl}-L-valine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 N O3 S" _chem_comp.mon_nstd_parent_comp_id MET _chem_comp.pdbx_synonyms "3,3-dimethyl-methionine sulfoxide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-03 _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 193.264 _chem_comp.one_letter_code M _chem_comp.three_letter_code M2S _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 M2S N N N 0 1 N N N Y Y N -13.936 -0.235 3.971 1.427 1.980 0.357 N M2S 1 M2S CA CA C 0 1 N N S Y N N -14.550 0.993 4.459 1.480 0.548 0.679 CA M2S 2 M2S CB CB C 0 1 N N N N N N -14.401 1.158 6.008 0.249 -0.151 0.100 CB M2S 3 M2S CG1 CG1 C 0 1 N N N N N N -15.256 2.353 6.461 0.226 0.030 -1.419 CG1 M2S 4 M2S CG2 CG2 C 0 1 N N N N N N -15.028 -0.100 6.652 0.305 -1.643 0.435 CG2 M2S 5 M2S CG CG C 0 1 N N N N N N -12.938 1.341 6.495 -1.016 0.460 0.705 CG M2S 6 M2S SD SD S 0 1 N N R N N N -12.539 1.069 8.267 -2.477 -0.369 0.019 SD M2S 7 M2S OE OE O 0 1 N N N N N N -12.707 2.543 8.919 -2.543 -0.130 -1.380 OE M2S 8 M2S CE CE C 0 1 N N N N N N -10.729 1.031 8.322 -3.852 0.480 0.843 CE M2S 9 M2S C C C 0 1 N N N Y N Y -14.029 2.123 3.557 2.727 -0.054 0.083 C M2S 10 M2S O O O 0 1 N N N Y N Y -12.963 2.698 3.782 3.296 0.508 -0.822 O M2S 11 M2S OXT OXT O 0 1 N Y N Y N Y -14.807 2.479 2.534 3.204 -1.215 0.558 OXT M2S 12 M2S H H H 0 1 N N N Y Y N -13.795 -0.168 2.983 1.411 2.126 -0.641 H M2S 13 M2S H2 H2 H 0 1 N Y N Y Y N -13.055 -0.370 4.425 0.634 2.421 0.800 H2 M2S 14 M2S HA HA H 0 1 N N N Y N N -15.647 0.996 4.372 1.496 0.419 1.761 HA M2S 15 M2S HG11 HG11 H 0 0 N N N N N N -15.460 2.271 7.539 1.128 -0.406 -1.850 HG11 M2S 16 M2S HG12 HG12 H 0 0 N N N N N N -14.713 3.289 6.261 -0.651 -0.468 -1.831 HG12 M2S 17 M2S HG13 HG13 H 0 0 N N N N N N -16.206 2.354 5.907 0.186 1.093 -1.658 HG13 M2S 18 M2S HG21 HG21 H 0 0 N N N N N N -15.177 -0.871 5.882 0.321 -1.772 1.518 HG21 M2S 19 M2S HG22 HG22 H 0 0 N N N N N N -14.356 -0.486 7.432 -0.573 -2.141 0.023 HG22 M2S 20 M2S HG23 HG23 H 0 0 N N N N N N -15.998 0.162 7.100 1.206 -2.079 0.004 HG23 M2S 21 M2S HG2 HG2 H 0 1 N N N N N N -12.331 0.620 5.928 -1.000 0.331 1.788 HG2 M2S 22 M2S HG3 HG3 H 0 1 N N N N N N -12.737 2.411 6.338 -1.056 1.523 0.467 HG3 M2S 23 M2S HE1 HE1 H 0 1 N N N N N N -10.331 1.023 7.297 -3.821 1.542 0.600 HE1 M2S 24 M2S HE2 HE2 H 0 1 N N N N N N -10.360 1.921 8.852 -4.797 0.057 0.501 HE2 M2S 25 M2S HE3 HE3 H 0 1 N N N N N N -10.397 0.125 8.851 -3.765 0.350 1.921 HE3 M2S 26 M2S HXT HXT H 0 1 N Y N Y N Y -14.403 3.199 2.064 4.006 -1.562 0.144 HXT M2S 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 M2S N CA SING N N 1 M2S CA CB SING N N 2 M2S CA C SING N N 3 M2S CB CG1 SING N N 4 M2S CB CG2 SING N N 5 M2S CB CG SING N N 6 M2S CG SD SING N N 7 M2S SD OE DOUB N N 8 M2S SD CE SING N N 9 M2S C O DOUB N N 10 M2S C OXT SING N N 11 M2S N H SING N N 12 M2S N H2 SING N N 13 M2S CA HA SING N N 14 M2S CG1 HG11 SING N N 15 M2S CG1 HG12 SING N N 16 M2S CG1 HG13 SING N N 17 M2S CG2 HG21 SING N N 18 M2S CG2 HG22 SING N N 19 M2S CG2 HG23 SING N N 20 M2S CG HG2 SING N N 21 M2S CG HG3 SING N N 22 M2S CE HE1 SING N N 23 M2S CE HE2 SING N N 24 M2S CE HE3 SING N N 25 M2S 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 M2S SMILES ACDLabs 10.04 "O=S(C)CC(C)(C)C(N)C(=O)O" M2S SMILES_CANONICAL CACTVS 3.341 "C[S@@](=O)CC(C)(C)[C@H](N)C(O)=O" M2S SMILES CACTVS 3.341 "C[S](=O)CC(C)(C)[CH](N)C(O)=O" M2S SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C[S@](=O)C)[C@@H](C(=O)O)N" M2S SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(CS(=O)C)C(C(=O)O)N" M2S InChI InChI 1.03 "InChI=1S/C7H15NO3S/c1-7(2,4-12(3)11)5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-,12-/m1/s1" M2S InChIKey InChI 1.03 MOBZVMLNWJMVLB-DAZVOFDJSA-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 M2S "SYSTEMATIC NAME" ACDLabs 10.04 "3-{[(R)-methylsulfinyl]methyl}-L-valine" M2S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoic 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 M2S "Create component" 2008-06-03 PDBJ M2S "Modify descriptor" 2011-06-04 RCSB M2S "Modify synonyms" 2021-03-13 RCSB M2S "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id M2S _pdbx_chem_comp_synonyms.name "3,3-dimethyl-methionine sulfoxide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #