data_41K # _chem_comp.id 41K _chem_comp.name "(2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-13 _chem_comp.pdbx_modified_date 2015-02-06 _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 191.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41K _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 4XKR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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.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 41K OAA O1 O 0 1 N N N 39.427 61.793 13.443 -3.415 -0.323 0.244 OAA 41K 1 41K CAE C1 C 0 1 N N N 39.012 61.092 12.491 -2.141 -0.748 0.235 CAE 41K 2 41K OAD O2 O 0 1 N N N 39.524 61.056 11.360 -1.846 -1.783 0.784 OAD 41K 3 41K CAF C2 C 0 1 N N R 37.806 60.173 12.728 -1.081 0.066 -0.460 CAF 41K 4 41K CAB C3 C 0 1 N N N 36.617 60.700 11.918 -1.502 0.375 -1.898 CAB 41K 5 41K N N1 N 0 1 N N N 37.349 60.052 14.136 0.215 -0.651 -0.443 N 41K 6 41K SAK S1 S 0 1 N N N 38.283 58.508 12.249 -0.759 1.618 0.463 SAK 41K 7 41K CB C4 C 0 1 N N N 37.891 57.744 13.811 1.033 1.320 0.741 CB 41K 8 41K CA C5 C 0 1 N N R 37.995 58.921 14.828 1.342 0.299 -0.389 CA 41K 9 41K C C6 C 0 1 N N N 39.424 59.092 15.347 2.619 -0.438 -0.078 C 41K 10 41K O O3 O 0 1 N N N 40.060 58.029 15.539 2.602 -1.635 0.084 O 41K 11 41K OXT O4 O 0 1 N N N 39.814 60.257 15.606 3.776 0.236 0.019 OXT 41K 12 41K H1 H1 H 0 1 N N N 40.189 62.288 13.164 -4.060 -0.879 0.702 H1 41K 13 41K H2 H2 H 0 1 N N N 36.368 61.718 12.251 -2.441 0.928 -1.890 H2 41K 14 41K H3 H3 H 0 1 N N N 36.880 60.717 10.850 -0.731 0.974 -2.382 H3 41K 15 41K H4 H4 H 0 1 N N N 35.749 60.042 12.071 -1.635 -0.558 -2.445 H4 41K 16 41K H5 H5 H 0 1 N N N 37.571 60.898 14.622 0.256 -1.305 0.324 H5 41K 17 41K H7 H7 H 0 1 N N N 36.875 57.323 13.799 1.608 2.237 0.610 H7 41K 18 41K H8 H8 H 0 1 N N N 38.613 56.950 14.053 1.211 0.884 1.724 H8 41K 19 41K H9 H9 H 0 1 N N N 37.367 58.652 15.690 1.435 0.819 -1.343 H9 41K 20 41K H10 H10 H 0 1 N N N 40.687 60.223 15.980 4.569 -0.280 0.220 H10 41K 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 41K OAD CAE DOUB N N 1 41K CAB CAF SING N N 2 41K SAK CAF SING N N 3 41K SAK CB SING N N 4 41K CAE CAF SING N N 5 41K CAE OAA SING N N 6 41K CAF N SING N N 7 41K CB CA SING N N 8 41K N CA SING N N 9 41K CA C SING N N 10 41K C O DOUB N N 11 41K C OXT SING N N 12 41K OAA H1 SING N N 13 41K CAB H2 SING N N 14 41K CAB H3 SING N N 15 41K CAB H4 SING N N 16 41K N H5 SING N N 17 41K CB H7 SING N N 18 41K CB H8 SING N N 19 41K CA H9 SING N N 20 41K OXT H10 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 41K SMILES ACDLabs 12.01 "O=C(O)C1(SCC(C(=O)O)N1)C" 41K InChI InChI 1.03 "InChI=1S/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,6+/m0/s1" 41K InChIKey InChI 1.03 JCAKCGQZNBEITC-BBIVZNJYSA-N 41K SMILES_CANONICAL CACTVS 3.385 "C[C@]1(N[C@@H](CS1)C(O)=O)C(O)=O" 41K SMILES CACTVS 3.385 "C[C]1(N[CH](CS1)C(O)=O)C(O)=O" 41K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@]1(N[C@@H](CS1)C(=O)O)C(=O)O" 41K SMILES "OpenEye OEToolkits" 1.9.2 "CC1(NC(CS1)C(=O)O)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 41K "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid" 41K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic 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 41K "Create component" 2015-01-13 EBI 41K "Initial release" 2015-02-11 RCSB #