data_S5G # _chem_comp.id S5G _chem_comp.name "(5~{R})-3,4,4-trimethyl-5-(oxidanylamino)-1,3-thiazolidine-2-thione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 N2 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-04 _chem_comp.pdbx_modified_date 2020-04-17 _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 192.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S5G _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 5RAF _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 S5G C10 C1 C 0 1 N N N -17.860 94.611 139.326 1.087 1.781 -1.092 C10 S5G 1 S5G C01 C2 C 0 1 N N N -15.765 93.261 136.392 -1.815 1.906 -0.301 C01 S5G 2 S5G C03 C3 C 0 1 N N N -14.753 94.540 138.397 -1.291 -0.443 0.027 C03 S5G 3 S5G C06 C4 C 0 1 N N R -16.055 93.055 140.169 1.334 -0.189 0.420 C06 S5G 4 S5G C09 C5 C 0 1 N N N -16.965 93.341 139.106 0.535 1.094 0.159 C09 S5G 5 S5G C11 C6 C 0 1 N N N -17.835 92.104 138.788 0.694 2.034 1.355 C11 S5G 6 S5G N02 N1 N 0 1 N N N -15.760 93.714 137.814 -0.871 0.818 -0.037 N02 S5G 7 S5G N07 N2 N 0 1 N N N -16.688 92.906 141.567 2.345 -0.389 -0.628 N07 S5G 8 S5G O08 O1 O 0 1 N N N -16.188 91.745 142.269 3.490 -1.140 -0.115 O08 S5G 9 S5G S04 S1 S 0 1 N N N -13.330 94.876 137.709 -2.910 -0.955 -0.185 S04 S5G 10 S5G S05 S2 S 0 1 N N N -14.986 94.386 140.122 0.080 -1.508 0.356 S05 S5G 11 S5G H1 H1 H 0 1 N N N -18.603 94.405 140.111 0.994 1.110 -1.946 H1 S5G 12 S5G H2 H2 H 0 1 N N N -17.227 95.457 139.633 0.524 2.694 -1.284 H2 S5G 13 S5G H3 H3 H 0 1 N N N -18.377 94.862 138.388 2.137 2.027 -0.937 H3 S5G 14 S5G H4 H4 H 0 1 N N N -16.652 92.638 136.208 -2.818 1.496 -0.419 H4 S5G 15 S5G H5 H5 H 0 1 N N N -15.789 94.138 135.728 -1.804 2.607 0.533 H5 S5G 16 S5G H6 H6 H 0 1 N N N -14.857 92.674 136.191 -1.525 2.425 -1.215 H6 S5G 17 S5G H7 H7 H 0 1 N N N -15.464 92.155 139.943 1.805 -0.153 1.402 H7 S5G 18 S5G H8 H8 H 0 1 N N N -18.544 91.933 139.611 0.154 2.961 1.164 H8 S5G 19 S5G H9 H9 H 0 1 N N N -18.391 92.277 137.855 0.291 1.556 2.249 H9 S5G 20 S5G H10 H10 H 0 1 N N N -17.189 91.222 138.671 1.751 2.253 1.506 H10 S5G 21 S5G H11 H11 H 0 1 N N N -16.479 93.723 142.105 1.945 -0.845 -1.434 H11 S5G 22 S5G H12 H12 H 0 1 N N N -16.601 91.689 143.123 4.184 -1.297 -0.770 H12 S5G 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 S5G C01 N02 SING N N 1 S5G S04 C03 DOUB N N 2 S5G N02 C03 SING N N 3 S5G N02 C09 SING N N 4 S5G C03 S05 SING N N 5 S5G C11 C09 SING N N 6 S5G C09 C10 SING N N 7 S5G C09 C06 SING N N 8 S5G S05 C06 SING N N 9 S5G C06 N07 SING N N 10 S5G N07 O08 SING N N 11 S5G C10 H1 SING N N 12 S5G C10 H2 SING N N 13 S5G C10 H3 SING N N 14 S5G C01 H4 SING N N 15 S5G C01 H5 SING N N 16 S5G C01 H6 SING N N 17 S5G C06 H7 SING N N 18 S5G C11 H8 SING N N 19 S5G C11 H9 SING N N 20 S5G C11 H10 SING N N 21 S5G N07 H11 SING N N 22 S5G O08 H12 SING N N 23 # # 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 S5G InChI InChI 1.03 "InChI=1S/C6H12N2OS2/c1-6(2)4(7-9)11-5(10)8(6)3/h4,7,9H,1-3H3/t4-/m1/s1" S5G InChIKey InChI 1.03 JXYKLMIZMNTBPT-SCSAIBSYSA-N S5G SMILES_CANONICAL CACTVS 3.385 "CN1C(=S)S[C@@H](NO)C1(C)C" S5G SMILES CACTVS 3.385 "CN1C(=S)S[CH](NO)C1(C)C" S5G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1([C@@H](SC(=S)N1C)NO)C" S5G SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(SC(=S)N1C)NO)C" # _pdbx_chem_comp_identifier.comp_id S5G _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(5~{R})-3,4,4-trimethyl-5-(oxidanylamino)-1,3-thiazolidine-2-thione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S5G "Create component" 2020-03-04 RCSB S5G "Modify model coordinates code" 2020-03-06 RCSB S5G "Initial release" 2020-04-22 RCSB ##