data_OMT # _chem_comp.id OMT _chem_comp.name S-DIOXYMETHIONINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O4 S" _chem_comp.mon_nstd_parent_comp_id MET _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 181.210 _chem_comp.one_letter_code M _chem_comp.three_letter_code OMT _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 ? _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 OMT N N N 0 1 N N N Y Y N 56.236 15.538 10.375 1.865 -0.268 -1.813 N OMT 1 OMT CA CA C 0 1 N N S Y N N 56.345 16.774 11.129 0.427 -0.568 -1.765 CA OMT 2 OMT CB CB C 0 1 N N N N N N 56.266 16.522 12.612 -0.176 0.028 -0.493 CB OMT 3 OMT CG CG C 0 1 N N N N N N 55.866 17.677 13.474 0.512 -0.577 0.731 CG OMT 4 OMT SD SD S 0 1 N N N N N N 54.172 17.790 13.527 -0.203 0.130 2.240 SD OMT 5 OMT CE CE C 0 1 N N N N N N 53.526 16.340 13.611 0.783 -0.753 3.479 CE OMT 6 OMT C C C 0 1 N N N Y N Y 57.764 17.157 10.815 -0.250 0.028 -2.971 C OMT 7 OMT O O O 0 1 N N N Y N Y 58.609 16.262 10.740 0.190 1.034 -3.476 O OMT 8 OMT OXT OXT O 0 1 N Y N Y N Y 58.021 18.462 10.683 -1.343 -0.556 -3.485 OXT OMT 9 OMT OD1 OD1 O 0 1 N N N N N N 53.875 18.606 14.675 -1.558 -0.283 2.347 OD1 OMT 10 OMT OD2 OD2 O 0 1 N N N N N N 53.614 18.434 12.390 0.114 1.514 2.297 OD2 OMT 11 OMT H 1HN H 0 1 N N N Y Y N 56.289 15.708 9.370 2.258 -0.594 -0.942 H OMT 12 OMT H2 2HN H 0 1 N Y N Y Y N 55.391 15.022 10.622 1.951 0.736 -1.812 H2 OMT 13 OMT HA HA H 0 1 N N N Y N N 55.551 17.516 10.879 0.282 -1.648 -1.764 HA OMT 14 OMT HB2 1HB H 0 1 N N N N N N 55.588 15.658 12.807 -1.242 -0.194 -0.457 HB2 OMT 15 OMT HB3 2HB H 0 1 N N N N N N 57.236 16.107 12.971 -0.030 1.108 -0.494 HB3 OMT 16 OMT HG2 1HG H 0 1 N N N N N N 56.315 17.616 14.492 1.578 -0.355 0.696 HG2 OMT 17 OMT HG3 2HG H 0 1 N N N N N N 56.340 18.630 13.145 0.366 -1.658 0.732 HG3 OMT 18 OMT HE1 1HE H 0 1 N N N N N N 52.414 16.414 13.645 0.477 -0.440 4.477 HE1 OMT 19 OMT HE2 2HE H 0 1 N N N N N N 53.873 15.680 12.781 0.626 -1.826 3.370 HE2 OMT 20 OMT HE3 3HE H 0 1 N N N N N N 53.931 15.753 14.468 1.838 -0.523 3.334 HE3 OMT 21 OMT HXT HXT H 0 1 N Y N Y N Y 58.917 18.704 10.484 -1.779 -0.172 -4.259 HXT OMT 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 OMT N CA SING N N 1 OMT N H SING N N 2 OMT N H2 SING N N 3 OMT CA CB SING N N 4 OMT CA C SING N N 5 OMT CA HA SING N N 6 OMT CB CG SING N N 7 OMT CB HB2 SING N N 8 OMT CB HB3 SING N N 9 OMT CG SD SING N N 10 OMT CG HG2 SING N N 11 OMT CG HG3 SING N N 12 OMT SD CE SING N N 13 OMT SD OD1 DOUB N N 14 OMT SD OD2 DOUB N N 15 OMT CE HE1 SING N N 16 OMT CE HE2 SING N N 17 OMT CE HE3 SING N N 18 OMT C O DOUB N N 19 OMT C OXT SING N N 20 OMT 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 OMT SMILES ACDLabs 10.04 "O=S(=O)(C)CCC(C(=O)O)N" OMT SMILES_CANONICAL CACTVS 3.341 "C[S](=O)(=O)CC[C@H](N)C(O)=O" OMT SMILES CACTVS 3.341 "C[S](=O)(=O)CC[CH](N)C(O)=O" OMT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CS(=O)(=O)CC[C@@H](C(=O)O)N" OMT SMILES "OpenEye OEToolkits" 1.5.0 "CS(=O)(=O)CCC(C(=O)O)N" OMT InChI InChI 1.03 "InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" OMT InChIKey InChI 1.03 UCUNFLYVYCGDHP-BYPYZUCNSA-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 OMT "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-4-(methylsulfonyl)butanoic acid" OMT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-methylsulfonyl-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 OMT "Create component" 1999-07-08 RCSB OMT "Modify descriptor" 2011-06-04 RCSB OMT "Modify backbone" 2023-11-03 PDBE #