data_TWJ # _chem_comp.id TWJ _chem_comp.name 1-thio-beta-D-talopyranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-01 _chem_comp.pdbx_modified_date 2020-07-17 _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 196.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TWJ _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 4JCK _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 TWJ S1 S1 S 0 1 N Y N 20.517 39.479 32.996 -1.875 2.233 -0.084 S1 TWJ 1 TWJ C1 C1 C 0 1 N N S 19.668 37.947 33.289 -0.821 0.924 0.598 C1 TWJ 2 TWJ O5 O5 O 0 1 N N N 20.154 36.940 32.381 0.472 0.988 -0.009 O5 TWJ 3 TWJ C5 C5 C 0 1 N N R 19.529 35.677 32.639 1.394 0.011 0.478 C5 TWJ 4 TWJ C6 C6 C 0 1 N N N 20.186 34.655 31.720 2.744 0.192 -0.219 C6 TWJ 5 TWJ O6 O6 O 0 1 N N N 21.560 34.502 32.084 3.303 1.456 0.146 O6 TWJ 6 TWJ C4 C4 C 0 1 N N R 18.029 35.784 32.372 0.853 -1.391 0.186 C4 TWJ 7 TWJ O4 O4 O 0 1 N N N 17.805 36.158 31.017 0.737 -1.573 -1.227 O4 TWJ 8 TWJ C3 C3 C 0 1 N N S 17.430 36.828 33.316 -0.525 -1.543 0.837 C3 TWJ 9 TWJ O3 O3 O 0 1 N N N 16.036 36.986 33.052 -1.070 -2.823 0.510 O3 TWJ 10 TWJ C2 C2 C 0 1 N N S 18.154 38.165 33.166 -1.451 -0.442 0.311 C2 TWJ 11 TWJ O2 O2 O 0 1 N N N 17.853 38.782 31.903 -1.628 -0.599 -1.098 O2 TWJ 12 TWJ H1 H1 H 0 1 N N N 19.901 37.663 34.326 -0.723 1.060 1.675 H1 TWJ 13 TWJ H5 H5 H 0 1 N N N 19.688 35.377 33.685 1.521 0.135 1.553 H5 TWJ 14 TWJ H61 H61 H 0 1 N N N 20.119 35.002 30.678 3.421 -0.606 0.086 H61 TWJ 15 TWJ H62 H62 H 0 1 N N N 19.671 33.688 31.819 2.603 0.156 -1.299 H62 TWJ 16 TWJ HO6 HO6 H 0 1 N Y N 21.971 33.865 31.511 4.161 1.638 -0.260 HO6 TWJ 17 TWJ H4 H4 H 0 1 N N N 17.562 34.810 32.580 1.534 -2.137 0.596 H4 TWJ 18 TWJ HO4 HO4 H 0 1 N Y N 16.871 36.223 30.856 0.399 -2.442 -1.485 HO4 TWJ 19 TWJ H3 H3 H 0 1 N N N 17.570 36.476 34.349 -0.430 -1.453 1.919 H3 TWJ 20 TWJ HO3 HO3 H 0 1 N Y N 15.673 37.636 33.643 -1.943 -2.988 0.890 HO3 TWJ 21 TWJ H2 H2 H 0 1 N N N 17.833 38.826 33.984 -2.418 -0.508 0.811 H2 TWJ 22 TWJ HO2 HO2 H 0 1 N Y N 16.915 38.915 31.831 -2.201 0.069 -1.500 HO2 TWJ 23 TWJ HS1 HS1 H 0 1 N Y N 19.972 40.263 33.878 -1.209 3.356 0.236 HS1 TWJ 24 # # 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 TWJ O4 C4 SING N N 1 TWJ C6 O6 SING N N 2 TWJ C6 C5 SING N N 3 TWJ O2 C2 SING N N 4 TWJ C4 C5 SING N N 5 TWJ C4 C3 SING N N 6 TWJ O5 C5 SING N N 7 TWJ O5 C1 SING N N 8 TWJ S1 C1 SING N N 9 TWJ O3 C3 SING N N 10 TWJ C2 C1 SING N N 11 TWJ C2 C3 SING N N 12 TWJ C1 H1 SING N N 13 TWJ C5 H5 SING N N 14 TWJ C6 H61 SING N N 15 TWJ C6 H62 SING N N 16 TWJ O6 HO6 SING N N 17 TWJ C4 H4 SING N N 18 TWJ O4 HO4 SING N N 19 TWJ C3 H3 SING N N 20 TWJ O3 HO3 SING N N 21 TWJ C2 H2 SING N N 22 TWJ O2 HO2 SING N N 23 TWJ S1 HS1 SING N N 24 # # 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 TWJ SMILES ACDLabs 12.01 "SC1OC(CO)C(C(O)C1O)O" TWJ InChI InChI 1.03 "InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3+,4+,5+,6+/m1/s1" TWJ InChIKey InChI 1.03 JUSMHIGDXPKSID-URLGYRAOSA-N TWJ SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](S)[C@@H](O)[C@@H](O)[C@H]1O" TWJ SMILES CACTVS 3.385 "OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O" TWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)S)O)O)O)O" TWJ SMILES "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)S)O)O)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 TWJ "SYSTEMATIC NAME" ACDLabs 12.01 1-thio-beta-D-talopyranose TWJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support TWJ "CARBOHYDRATE ISOMER" D PDB ? TWJ "CARBOHYDRATE RING" pyranose PDB ? TWJ "CARBOHYDRATE ANOMER" beta PDB ? TWJ "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TWJ "Create component" 2020-04-01 RCSB TWJ "Initial release" 2020-07-29 RCSB ##