data_0TD # _chem_comp.id 0TD _chem_comp.name "(3S)-3-(methylsulfanyl)-L-aspartic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O4 S" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-22 _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 179.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0TD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4DR1 _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 0TD N N N 0 1 N N N Y Y N 177.311 88.764 1.826 -0.812 2.218 -0.352 N 0TD 1 0TD CA CA C 0 1 N N R Y N N 178.686 88.976 1.474 -0.816 0.756 -0.485 CA 0TD 2 0TD C C C 0 1 N N N Y N Y 179.324 87.575 1.240 -2.093 0.202 0.093 C 0TD 3 0TD O O O 0 1 N N N Y N Y 180.544 87.491 0.998 -2.739 0.862 0.873 O 0TD 4 0TD CSB CSB C 0 1 N N N N N N 180.168 91.704 1.218 3.174 0.254 0.771 CSB 0TD 5 0TD SB SB S 0 1 N N N N N N 180.859 90.495 2.331 1.908 0.948 -0.327 SB 0TD 6 0TD CB CB C 0 1 N N S N N N 179.214 89.812 2.658 0.380 0.172 0.269 CB 0TD 7 0TD CG CG C 0 1 N N N N N N 179.275 89.016 3.973 0.447 -1.315 0.032 CG 0TD 8 0TD OD2 OD2 O 0 1 N N N N N N 180.047 89.449 4.870 0.384 -1.798 -1.219 OD2 0TD 9 0TD OD1 OD1 O 0 1 N N N N N N 178.534 88.015 4.071 0.557 -2.072 0.967 OD1 0TD 10 0TD H H1 H 0 1 N N N Y Y N 176.867 89.646 1.984 -0.875 2.494 0.617 H1 0TD 11 0TD H2 H2 H 0 1 N Y N Y Y N 176.846 88.286 1.081 0.004 2.619 -0.790 H2 0TD 12 0TD HA H4 H 0 1 N N N Y N N 178.765 89.566 0.549 -0.748 0.486 -1.539 H4 0TD 13 0TD H6 H6 H 0 1 N N N N N N 178.552 90.679 2.800 0.267 0.365 1.336 H6 0TD 14 0TD H7 H7 H 0 1 N N N N N N 179.981 88.896 5.639 0.431 -2.759 -1.321 H7 0TD 15 0TD OXT OXT O 0 1 N Y N Y N Y ? ? ? -2.513 -1.024 -0.258 OXT 0TD 16 0TD H3 H3 H 0 1 N N N N N N 180.974 92.333 0.812 2.944 0.518 1.804 H3 0TD 17 0TD H5 H5 H 0 1 N N N N N N 179.653 91.190 0.393 3.188 -0.831 0.669 H5 0TD 18 0TD H8 H8 H 0 1 N N N N N N 179.450 92.335 1.762 4.150 0.657 0.501 H8 0TD 19 0TD HXT H9 H 0 1 N Y N Y N Y ? ? ? -3.337 -1.336 0.139 H9 0TD 20 # 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 0TD O C DOUB N N 1 0TD CSB SB SING N N 2 0TD C CA SING N N 3 0TD CA N SING N N 4 0TD CA CB SING N N 5 0TD SB CB SING N N 6 0TD CB CG SING N N 7 0TD CG OD1 DOUB N N 8 0TD CG OD2 SING N N 9 0TD N H SING N N 10 0TD N H2 SING N N 11 0TD CA HA SING N N 12 0TD CB H6 SING N N 13 0TD OD2 H7 SING N N 14 0TD C OXT SING N N 15 0TD CSB H3 SING N N 16 0TD CSB H5 SING N N 17 0TD CSB H8 SING N N 18 0TD OXT HXT SING N N 19 # 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 0TD SMILES ACDLabs 12.01 "O=C(O)C(N)C(SC)C(=O)O" 0TD InChI InChI 1.03 "InChI=1S/C5H9NO4S/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1" 0TD InChIKey InChI 1.03 AOSGDBLMPHPJQU-HRFVKAFMSA-N 0TD SMILES_CANONICAL CACTVS 3.370 "CS[C@@H]([C@H](N)C(O)=O)C(O)=O" 0TD SMILES CACTVS 3.370 "CS[CH]([CH](N)C(O)=O)C(O)=O" 0TD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS[C@@H]([C@@H](C(=O)O)N)C(=O)O" 0TD SMILES "OpenEye OEToolkits" 1.7.6 "CSC(C(C(=O)O)N)C(=O)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 0TD "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-(methylsulfanyl)-L-aspartic acid" 0TD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S)-2-azanyl-3-methylsulfanyl-butanedioic 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 0TD "Create component" 2012-02-22 RCSB 0TD "Initial release" 2012-11-09 RCSB 0TD "Modify backbone" 2023-11-03 PDBE #