data_GS1 # _chem_comp.id GS1 _chem_comp.name 1-thio-beta-D-glucopyranose _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 "1-thio-beta-D-glucose; 1-thio-D-glucose; 1-thio-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-11-26 _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 GS1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1KFG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 GS1 1-thio-beta-D-glucose PDB ? 2 GS1 1-thio-D-glucose PDB ? 3 GS1 1-thio-glucose PDB ? # # 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 GS1 C1 C1 C 0 1 N N S -7.725 10.395 60.295 0.713 0.308 -0.974 C1 GS1 1 GS1 S1 S1 S 0 1 N Y N -9.031 10.378 59.022 1.838 -0.141 -2.324 S1 GS1 2 GS1 C2 C2 C 0 1 N N R -8.182 9.573 61.508 -0.697 -0.183 -1.304 C2 GS1 3 GS1 O2 O2 O 0 1 N N N -9.291 10.185 62.099 -1.132 0.399 -2.534 O2 GS1 4 GS1 C3 C3 C 0 1 N N S -7.052 9.477 62.534 -1.647 0.228 -0.174 C3 GS1 5 GS1 O3 O3 O 0 1 N N N -7.415 8.589 63.549 -2.935 -0.349 -0.395 O3 GS1 6 GS1 C4 C4 C 0 1 N N S -5.744 9.004 61.886 -1.074 -0.275 1.155 C4 GS1 7 GS1 O4 O4 O 0 1 N N N -4.668 9.130 62.844 -1.865 0.223 2.236 O4 GS1 8 GS1 C5 C5 C 0 1 N N R -5.428 9.841 60.637 0.364 0.225 1.299 C5 GS1 9 GS1 O5 O5 O 0 1 N N N -6.545 9.820 59.725 1.163 -0.292 0.238 O5 GS1 10 GS1 C6 C6 C 0 1 N N N -4.226 9.323 59.872 0.933 -0.243 2.640 C6 GS1 11 GS1 O6 O6 O 0 1 N N N -3.036 9.491 60.624 2.276 0.226 2.777 O6 GS1 12 GS1 H1 H1 H 0 1 N N N -7.516 11.437 60.631 0.701 1.392 -0.858 H1 GS1 13 GS1 HS1 HS1 H 0 1 N N N -8.748 10.886 58.271 2.987 0.374 -1.852 HS1 GS1 14 GS1 H2 H2 H 0 1 N N N -8.455 8.547 61.166 -0.692 -1.269 -1.397 H2 GS1 15 GS1 HO2 HO2 H 0 1 N Y N -9.573 9.676 62.849 -0.504 0.119 -3.213 HO2 GS1 16 GS1 H3 H3 H 0 1 N N N -6.883 10.494 62.957 -1.734 1.315 -0.147 H3 GS1 17 GS1 HO3 HO3 H 0 1 N Y N -6.713 8.529 64.186 -3.250 -0.015 -1.246 HO3 GS1 18 GS1 H4 H4 H 0 1 N N N -5.854 7.938 61.577 -1.086 -1.365 1.167 H4 GS1 19 GS1 HO4 HO4 H 0 1 N Y N -3.858 8.837 62.442 -2.763 -0.108 2.102 HO4 GS1 20 GS1 H5 H5 H 0 1 N N N -5.213 10.870 61.007 0.374 1.314 1.262 H5 GS1 21 GS1 H61 H61 H 0 1 N N N -4.365 8.263 59.553 0.923 -1.332 2.678 H61 GS1 22 GS1 H62 H62 H 0 1 N N N -4.145 9.792 58.864 0.324 0.154 3.452 H62 GS1 23 GS1 HO6 HO6 H 0 1 N Y N -2.282 9.166 60.144 2.596 -0.090 3.633 HO6 GS1 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 GS1 C1 S1 SING N N 1 GS1 C1 C2 SING N N 2 GS1 C1 O5 SING N N 3 GS1 C1 H1 SING N N 4 GS1 S1 HS1 SING N N 5 GS1 C2 O2 SING N N 6 GS1 C2 C3 SING N N 7 GS1 C2 H2 SING N N 8 GS1 O2 HO2 SING N N 9 GS1 C3 O3 SING N N 10 GS1 C3 C4 SING N N 11 GS1 C3 H3 SING N N 12 GS1 O3 HO3 SING N N 13 GS1 C4 O4 SING N N 14 GS1 C4 C5 SING N N 15 GS1 C4 H4 SING N N 16 GS1 O4 HO4 SING N N 17 GS1 C5 O5 SING N N 18 GS1 C5 C6 SING N N 19 GS1 C5 H5 SING N N 20 GS1 C6 O6 SING N N 21 GS1 C6 H61 SING N N 22 GS1 C6 H62 SING N N 23 GS1 O6 HO6 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 GS1 SMILES ACDLabs 10.04 "OC1C(O)C(OC(S)C1O)CO" GS1 SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O" GS1 SMILES CACTVS 3.341 "OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O" GS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)O)O)O)O" GS1 SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)S)O)O)O)O" GS1 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" GS1 InChIKey InChI 1.03 JUSMHIGDXPKSID-DVKNGEFBSA-N # # 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 GS1 "SYSTEMATIC NAME" ACDLabs 10.04 1-thio-beta-D-glucopyranose GS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol" GS1 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Glcp1SH # # 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 GS1 "CARBOHYDRATE ISOMER" D PDB ? GS1 "CARBOHYDRATE RING" pyranose PDB ? GS1 "CARBOHYDRATE ANOMER" beta PDB ? GS1 "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 GS1 "Create component" 2001-11-26 RCSB GS1 "Modify descriptor" 2011-06-04 RCSB GS1 "Other modification" 2020-07-03 RCSB GS1 "Modify name" 2020-07-17 RCSB GS1 "Modify synonyms" 2020-07-17 RCSB GS1 "Modify linking type" 2020-07-17 RCSB GS1 "Modify leaving atom flag" 2020-07-17 RCSB ##