data_OTH # _chem_comp.id OTH _chem_comp.name N,O-dimethyl-L-threonine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O3" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-20 _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 147.172 _chem_comp.one_letter_code T _chem_comp.three_letter_code OTH _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 3AH8 _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 OTH N N N 0 1 N N N Y Y N 10.009 -21.952 -43.294 0.858 1.322 -0.555 N OTH 1 OTH C C C 0 1 N N N Y N Y 9.502 -20.239 -44.932 1.017 -1.000 0.143 C OTH 2 OTH CA CA C 0 1 N N S Y N N 8.947 -21.385 -44.128 0.468 0.361 0.485 CA OTH 3 OTH O O O 0 1 N N N Y N Y 9.738 -19.156 -44.413 1.297 -1.268 -1.001 O OTH 4 OTH OG1 OG1 O 0 1 N N N N N N 7.988 -21.250 -41.786 -1.583 -0.143 -0.689 OG1 OTH 5 OTH CB CB C 0 1 N N R N N N 7.766 -20.910 -43.259 -1.058 0.290 0.568 CB OTH 6 OTH C22 C22 C 0 1 N N N N N N 8.034 -19.753 -41.056 -2.806 -0.874 -0.587 C22 OTH 7 OTH CG2 CG2 C 0 1 N N N N N N 6.447 -21.617 -43.799 -1.616 1.675 0.904 CG2 OTH 8 OTH C24 C24 C 0 1 N N N N N N 10.994 -21.010 -42.750 2.213 1.837 -0.315 C24 OTH 9 OTH H H2 H 0 1 N Y N Y Y N 9.566 -22.397 -42.516 0.785 0.911 -1.473 H2 OTH 10 OTH OXT OXT O 0 1 N Y N Y N Y 9.757 -20.419 -46.327 1.194 -1.915 1.109 OXT OTH 11 OTH HA HA H 0 1 N N N Y N N 8.574 -22.162 -44.811 0.869 0.683 1.446 HA OTH 12 OTH HB HB H 0 1 N N N N N N 7.673 -19.816 -43.327 -1.347 -0.417 1.345 HB OTH 13 OTH H22 H22 H 0 1 N N N N N N 8.192 -19.877 -39.974 -2.647 -1.766 0.020 H22 OTH 14 OTH H22A H22A H 0 0 N N N N N N 8.859 -19.163 -41.482 -3.566 -0.248 -0.119 H22A OTH 15 OTH H22B H22B H 0 0 N N N N N N 7.081 -19.231 -41.230 -3.139 -1.167 -1.583 H22B OTH 16 OTH HG1 HG1 H 0 1 N N N N N N 5.585 -21.296 -43.196 -1.327 2.382 0.126 HG1 OTH 17 OTH HG2 HG2 H 0 1 N N N N N N 6.284 -21.336 -44.850 -2.703 1.624 0.962 HG2 OTH 18 OTH HG3 HG3 H 0 1 N N N N N N 6.560 -22.709 -43.725 -1.215 2.005 1.862 HG3 OTH 19 OTH H24 H24 H 0 1 N N N N N N 11.732 -21.558 -42.146 2.267 2.264 0.687 H24 OTH 20 OTH H24A H24A H 0 0 N N N N N N 11.506 -20.497 -43.577 2.932 1.023 -0.402 H24A OTH 21 OTH H24B H24B H 0 0 N N N N N N 10.482 -20.269 -42.119 2.445 2.607 -1.051 H24B OTH 22 OTH HXT HXT H 0 1 N Y N Y N Y 10.102 -19.613 -46.693 1.548 -2.773 0.841 HXT OTH 23 # 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 OTH N CA SING N N 1 OTH N C24 SING N N 2 OTH N H SING N N 3 OTH C CA SING N N 4 OTH C O DOUB N N 5 OTH C OXT SING N N 6 OTH CA CB SING N N 7 OTH CA HA SING N N 8 OTH OG1 CB SING N N 9 OTH OG1 C22 SING N N 10 OTH CB CG2 SING N N 11 OTH CB HB SING N N 12 OTH C22 H22 SING N N 13 OTH C22 H22A SING N N 14 OTH C22 H22B SING N N 15 OTH CG2 HG1 SING N N 16 OTH CG2 HG2 SING N N 17 OTH CG2 HG3 SING N N 18 OTH C24 H24 SING N N 19 OTH C24 H24A SING N N 20 OTH C24 H24B SING N N 21 OTH OXT HXT SING N N 22 # 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 OTH SMILES ACDLabs 12.01 "O=C(O)C(NC)C(OC)C" OTH SMILES_CANONICAL CACTVS 3.370 "CN[C@@H]([C@@H](C)OC)C(O)=O" OTH SMILES CACTVS 3.370 "CN[CH]([CH](C)OC)C(O)=O" OTH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]([C@@H](C(=O)O)NC)OC" OTH SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(C(=O)O)NC)OC" OTH InChI InChI 1.03 "InChI=1S/C6H13NO3/c1-4(10-3)5(7-2)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t4-,5+/m1/s1" OTH InChIKey InChI 1.03 ZLRWZUVKLXZLRT-UHNVWZDZSA-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 OTH "SYSTEMATIC NAME" ACDLabs 12.01 N,O-dimethyl-L-threonine OTH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3R)-3-methoxy-2-(methylamino)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 OTH "Create component" 2010-05-20 RCSB OTH "Modify descriptor" 2011-06-04 RCSB OTH "Modify backbone" 2023-11-03 PDBE #