data_T2C # _chem_comp.id T2C _chem_comp.name "(2S)-1,3-thiazolidine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H7 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-25 _chem_comp.pdbx_modified_date 2020-03-13 _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 133.169 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T2C _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 6UFP _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.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 T2C C01 C1 C 0 1 N N S -39.924 55.172 78.830 0.234 0.112 0.711 C01 T2C 1 T2C C02 C2 C 0 1 N N N -42.052 55.391 77.709 -1.669 1.232 -0.412 C02 T2C 2 T2C C03 C3 C 0 1 N N N -41.895 53.864 77.806 -2.362 -0.111 -0.034 C03 T2C 3 T2C C04 C4 C 0 1 N N N -38.594 55.869 78.506 1.576 0.024 0.031 C04 T2C 4 T2C N01 N1 N 0 1 N N N -41.038 56.067 78.536 -0.435 1.379 0.364 N01 T2C 5 T2C O01 O1 O 0 1 N N N -37.497 55.327 78.827 1.645 -0.111 -1.303 O01 T2C 6 T2C O02 O2 O 0 1 N N N -38.596 56.980 77.909 2.590 0.076 0.687 O02 T2C 7 T2C S01 S1 S 0 1 N N N -40.070 53.732 77.750 -0.884 -1.204 0.087 S01 T2C 8 T2C H1 H1 H 0 1 N N N -39.940 54.815 79.870 0.351 0.029 1.791 H1 T2C 9 T2C H2 H2 H 0 1 N N N -41.930 55.702 76.661 -1.432 1.232 -1.476 H2 T2C 10 T2C H3 H3 H 0 1 N N N -43.055 55.675 78.061 -2.341 2.062 -0.190 H3 T2C 11 T2C H4 H4 H 0 1 N N N -42.305 53.470 78.748 -2.878 -0.036 0.923 H4 T2C 12 T2C H5 H5 H 0 1 N N N -42.368 53.350 76.957 -3.039 -0.443 -0.821 H5 T2C 13 T2C H6 H6 H 0 1 N N N -40.694 56.867 78.044 0.205 2.013 -0.092 H6 T2C 14 T2C H8 H8 H 0 1 N N N -36.777 55.880 78.549 2.529 -0.163 -1.693 H8 T2C 15 # # 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 T2C C02 C03 SING N N 1 T2C C02 N01 SING N N 2 T2C S01 C03 SING N N 3 T2C S01 C01 SING N N 4 T2C O02 C04 DOUB N N 5 T2C C04 O01 SING N N 6 T2C C04 C01 SING N N 7 T2C N01 C01 SING N N 8 T2C C01 H1 SING N N 9 T2C C02 H2 SING N N 10 T2C C02 H3 SING N N 11 T2C C03 H4 SING N N 12 T2C C03 H5 SING N N 13 T2C N01 H6 SING N N 14 T2C O01 H8 SING N N 15 # # 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 T2C SMILES ACDLabs 12.01 "C1(C(O)=O)NCCS1" T2C InChI InChI 1.03 "InChI=1S/C4H7NO2S/c6-4(7)3-5-1-2-8-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1" T2C InChIKey InChI 1.03 ULSZVNJBVJWEJE-VKHMYHEASA-N T2C SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H]1NCCS1" T2C SMILES CACTVS 3.385 "OC(=O)[CH]1NCCS1" T2C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CS[C@H](N1)C(=O)O" T2C SMILES "OpenEye OEToolkits" 2.0.7 "C1CSC(N1)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 T2C "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1,3-thiazolidine-2-carboxylic acid" T2C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-1,3-thiazolidine-2-carboxylic 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 T2C "Create component" 2019-09-25 RCSB T2C "Initial release" 2020-03-18 RCSB ##