data_SGD # _chem_comp.id SGD _chem_comp.name 6-thio-alpha-D-glucopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-thio-alpha-D-glucose; 6-thio-D-glucose; 6-thio-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-13 _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 SGD _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 4J3U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 SGD 6-thio-alpha-D-glucose PDB ? 2 SGD 6-thio-D-glucose PDB ? 3 SGD 6-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 SGD C1 C1 C 0 1 N N S 137.818 -0.646 -1.108 -0.698 -1.576 0.263 C1 SGD 1 SGD O5 O5 O 0 1 N N N 138.555 -0.322 0.076 0.537 -0.966 0.641 O5 SGD 2 SGD C2 C2 C 0 1 N N R 136.323 -0.585 -0.810 -1.851 -0.610 0.548 C2 SGD 3 SGD O2 O2 O 0 1 N N N 135.589 -0.809 -2.020 -3.082 -1.194 0.117 O2 SGD 4 SGD C3 C3 C 0 1 N N S 135.949 0.768 -0.214 -1.611 0.698 -0.213 C3 SGD 5 SGD O3 O3 O 0 1 N N N 134.578 0.767 0.211 -2.645 1.632 0.105 O3 SGD 6 SGD C4 C4 C 0 1 N N S 136.858 1.106 0.964 -0.254 1.275 0.200 C4 SGD 7 SGD O4 O4 O 0 1 N N N 136.532 2.418 1.412 0.013 2.457 -0.557 O4 SGD 8 SGD C5 C5 C 0 1 N N S 138.325 1.004 0.550 0.837 0.236 -0.072 C5 SGD 9 SGD C6 C6 C 0 1 N N N 139.322 1.306 1.669 2.189 0.782 0.394 C6 SGD 10 SGD S1 S1 S 0 1 N N N 140.950 1.402 0.989 3.501 -0.386 -0.060 S1 SGD 11 SGD O1 O1 O 0 1 N Y N 138.116 0.301 -2.136 -0.670 -1.885 -1.132 O1 SGD 12 SGD H1 H1 H 0 1 N N N 138.071 -1.662 -1.444 -0.842 -2.492 0.835 H1 SGD 13 SGD H2 H2 H 0 1 N N N 136.081 -1.369 -0.077 -1.899 -0.405 1.617 H2 SGD 14 SGD HO2 H3 H 0 1 N Y N 134.657 -0.772 -1.837 -3.295 -2.030 0.555 HO2 SGD 15 SGD H3 H4 H 0 1 N N N 136.091 1.536 -0.989 -1.615 0.502 -1.285 H3 SGD 16 SGD HO3 H5 H 0 1 N Y N 134.360 1.615 0.580 -3.534 1.329 -0.124 HO3 SGD 17 SGD H4 H6 H 0 1 N N N 136.672 0.379 1.768 -0.270 1.518 1.262 H4 SGD 18 SGD HO4 H7 H 0 1 N Y N 137.088 2.649 2.147 -0.643 3.157 -0.437 HO4 SGD 19 SGD H5 H8 H 0 1 N N N 138.500 1.720 -0.266 0.879 0.024 -1.140 H5 SGD 20 SGD H61 H9 H 0 1 N N N 139.064 2.265 2.142 2.376 1.743 -0.084 H61 SGD 21 SGD H62 H10 H 0 1 N N N 139.284 0.504 2.421 2.175 0.910 1.476 H62 SGD 22 SGD H11 H11 H 0 1 N N N 141.668 1.659 2.042 4.612 0.214 0.403 H11 SGD 23 SGD HO1 H12 H 0 1 N Y N 139.045 0.274 -2.332 0.038 -2.494 -1.386 HO1 SGD 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 SGD O1 C1 SING N N 1 SGD O2 C2 SING N N 2 SGD C1 C2 SING N N 3 SGD C1 O5 SING N N 4 SGD C2 C3 SING N N 5 SGD C3 O3 SING N N 6 SGD C3 C4 SING N N 7 SGD O5 C5 SING N N 8 SGD C5 C4 SING N N 9 SGD C5 C6 SING N N 10 SGD C4 O4 SING N N 11 SGD S1 C6 SING N N 12 SGD C1 H1 SING N N 13 SGD C2 H2 SING N N 14 SGD O2 HO2 SING N N 15 SGD C3 H3 SING N N 16 SGD O3 HO3 SING N N 17 SGD C4 H4 SING N N 18 SGD O4 HO4 SING N N 19 SGD C5 H5 SING N N 20 SGD C6 H61 SING N N 21 SGD C6 H62 SING N N 22 SGD S1 H11 SING N N 23 SGD O1 HO1 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 SGD SMILES ACDLabs 12.01 "OC1C(O)C(OC(O)C1O)CS" SGD InChI InChI 1.03 "InChI=1S/C6H12O5S/c7-3-2(1-12)11-6(10)5(9)4(3)8/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1" SGD InChIKey InChI 1.03 OMLRWUJGVBOYQP-DVKNGEFBSA-N SGD SMILES_CANONICAL CACTVS 3.370 "O[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@H]1O" SGD SMILES CACTVS 3.370 "O[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O" SGD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)S" SGD SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)O)O)O)O)S" # # 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 SGD "SYSTEMATIC NAME" ACDLabs 12.01 6-thio-alpha-D-glucopyranose SGD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R,4S,5S,6S)-6-(sulfanylmethyl)oxane-2,3,4,5-tetrol" SGD "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Glcp6SH # # 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 SGD "CARBOHYDRATE ISOMER" D PDB ? SGD "CARBOHYDRATE RING" pyranose PDB ? SGD "CARBOHYDRATE ANOMER" alpha PDB ? SGD "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 SGD "Create component" 2013-02-13 PDBJ SGD "Modify atom id" 2013-02-14 PDBJ SGD "Initial release" 2014-02-12 RCSB SGD "Other modification" 2020-07-03 RCSB SGD "Modify synonyms" 2020-07-17 RCSB SGD "Modify linking type" 2020-07-17 RCSB SGD "Modify atom id" 2020-07-17 RCSB SGD "Modify component atom id" 2020-07-17 RCSB SGD "Modify leaving atom flag" 2020-07-17 RCSB ##