data_MHO # _chem_comp.id MHO _chem_comp.name S-OXYMETHIONINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O3 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 165.211 _chem_comp.one_letter_code M _chem_comp.three_letter_code MHO _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 1EK0 _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 MHO N N N 0 1 N N N Y Y N 16.148 5.104 -8.911 1.650 1.888 0.097 N MHO 1 MHO CA CA C 0 1 N N S Y N N 15.753 4.054 -7.971 1.526 0.476 0.482 CA MHO 2 MHO CB CB C 0 1 N N N N N N 16.264 2.681 -8.427 0.283 -0.125 -0.176 CB MHO 3 MHO CG CG C 0 1 N N N N N N 17.597 2.026 -8.160 -0.969 0.557 0.380 CG MHO 4 MHO SD SD S 0 1 N N S N N N 17.469 0.287 -8.812 -2.443 -0.156 -0.401 SD MHO 5 MHO CE CE C 0 1 N N N N N N 16.159 -0.589 -7.982 -3.800 0.765 0.373 CE MHO 6 MHO C C C 0 1 N N N Y N Y 16.193 4.356 -6.540 2.750 -0.277 0.027 C MHO 7 MHO O O O 0 1 N N N Y N Y 15.553 3.955 -5.584 3.450 0.178 -0.845 O MHO 8 MHO OXT OXT O 0 1 N Y N Y N Y 17.304 5.070 -6.383 3.061 -1.455 0.592 OXT MHO 9 MHO OD1 OD1 O 0 1 N N N N N N 19.140 0.360 -8.730 -2.545 -1.530 -0.055 OD1 MHO 10 MHO H 1HN H 0 1 N N N Y Y N 15.808 6.016 -8.607 1.735 1.984 -0.903 H MHO 11 MHO H2 2HN H 0 1 N Y N Y Y N 15.847 4.888 -9.861 0.872 2.428 0.447 H2 MHO 12 MHO HA HA H 0 1 N N N Y N N 14.638 4.028 -7.967 1.436 0.401 1.566 HA MHO 13 MHO HB2 1HB H 0 1 N N N N N N 15.499 1.949 -8.075 0.332 0.029 -1.254 HB2 MHO 14 MHO HB3 2HB H 0 1 N N N N N N 16.148 2.676 -9.536 0.240 -1.193 0.036 HB3 MHO 15 MHO HG2 1HG H 0 1 N N N N N N 18.460 2.593 -8.580 -1.018 0.403 1.457 HG2 MHO 16 MHO HG3 2HG H 0 1 N N N N N N 17.907 2.075 -7.090 -0.925 1.625 0.167 HG3 MHO 17 MHO HE1 1HE H 0 1 N N N N N N 16.082 -1.630 -8.372 -3.686 1.828 0.161 HE1 MHO 18 MHO HE2 2HE H 0 1 N N N N N N 16.281 -0.568 -6.874 -4.752 0.415 -0.027 HE2 MHO 19 MHO HE3 3HE H 0 1 N N N N N N 15.187 -0.046 -8.050 -3.779 0.606 1.451 HE3 MHO 20 MHO HXT HXT H 0 1 N Y N Y N Y 17.577 5.257 -5.492 3.855 -1.901 0.267 HXT MHO 21 # 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 MHO N CA SING N N 1 MHO N H SING N N 2 MHO N H2 SING N N 3 MHO CA CB SING N N 4 MHO CA C SING N N 5 MHO CA HA SING N N 6 MHO CB CG SING N N 7 MHO CB HB2 SING N N 8 MHO CB HB3 SING N N 9 MHO CG SD SING N N 10 MHO CG HG2 SING N N 11 MHO CG HG3 SING N N 12 MHO SD CE SING N N 13 MHO SD OD1 DOUB N N 14 MHO CE HE1 SING N N 15 MHO CE HE2 SING N N 16 MHO CE HE3 SING N N 17 MHO C O DOUB N N 18 MHO C OXT SING N N 19 MHO OXT HXT SING N N 20 # 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 MHO SMILES ACDLabs 10.04 "O=C(O)C(N)CCS(=O)C" MHO InChI InChI 1.03 "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1" MHO InChIKey InChI 1.03 QEFRNWWLZKMPFJ-MFXDVPHUSA-N MHO SMILES_CANONICAL CACTVS 3.385 "C[S@](=O)CC[C@H](N)C(O)=O" MHO SMILES CACTVS 3.385 "C[S](=O)CC[CH](N)C(O)=O" MHO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C[S@](=O)CC[C@@H](C(=O)O)N" MHO SMILES "OpenEye OEToolkits" 1.7.5 "CS(=O)CCC(C(=O)O)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 MHO "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid" MHO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-[(S)-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 MHO "Create component" 1999-07-08 RCSB MHO "Modify descriptor" 2011-06-04 RCSB MHO "Modify descriptor" 2012-01-05 RCSB MHO "Modify coordinates" 2012-01-05 RCSB MHO "Modify backbone" 2023-11-03 PDBE #