data_SGC # _chem_comp.id SGC _chem_comp.name 4-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 "4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE; 4-thio-beta-D-glucose; 4-thio-D-glucose; 4-thio-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 GSD _chem_comp.formula_weight 196.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SGC _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 1QJW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 SGC 4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE PDB ? 2 SGC 4-thio-beta-D-glucose PDB ? 3 SGC 4-thio-D-glucose PDB ? 4 SGC 4-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 SGC C1 C1 C 0 1 N N R 30.823 38.124 32.454 1.207 0.278 -1.304 C1 SGC 1 SGC O1 O1 O 0 1 N Y N 31.841 38.663 31.617 2.198 -0.053 -2.278 O1 SGC 2 SGC C2 C2 C 0 1 N N R 31.005 36.618 32.585 -0.158 -0.227 -1.776 C2 SGC 3 SGC O2 O2 O 0 1 N N N 30.945 36.011 31.313 -0.477 0.363 -3.037 O2 SGC 4 SGC C3 C3 C 0 1 N N R 29.923 36.036 33.505 -1.219 0.161 -0.741 C3 SGC 5 SGC O3 O3 O 0 1 N N N 30.178 34.659 33.723 -2.472 -0.430 -1.093 O3 SGC 6 SGC C4 C4 C 0 1 N N S 29.888 36.779 34.855 -0.773 -0.350 0.633 C4 SGC 7 SGC C5 C5 C 0 1 N N R 29.818 38.293 34.612 0.637 0.166 0.923 C5 SGC 8 SGC O5 O5 O 0 1 N N N 30.885 38.699 33.755 1.543 -0.330 -0.059 O5 SGC 9 SGC C6 C6 C 0 1 N N N 29.934 39.057 35.922 1.077 -0.309 2.309 C6 SGC 10 SGC O6 O6 O 0 1 N N N 30.074 40.435 35.654 2.394 0.174 2.582 O6 SGC 11 SGC S4 S4 S 0 1 N N N 28.472 36.283 35.870 -1.915 0.255 1.906 S4 SGC 12 SGC H1 H1 H 0 1 N N N 29.835 38.356 31.990 1.169 1.360 -1.179 H1 SGC 13 SGC HO1 H1O H 0 1 N Y N 31.727 39.602 31.535 3.040 0.285 -1.947 HO1 SGC 14 SGC H2 H2 H 0 1 N N N 32.004 36.410 33.032 -0.129 -1.312 -1.879 H2 SGC 15 SGC HO2 H2O H 0 1 N Y N 31.058 35.071 31.394 0.218 0.099 -3.654 HO2 SGC 16 SGC H3 H3 H 0 1 N N N 28.931 36.162 33.010 -1.323 1.245 -0.713 H3 SGC 17 SGC HO3 H3O H 0 1 N Y N 29.508 34.298 34.292 -2.705 -0.090 -1.968 HO3 SGC 18 SGC H4 H4 H 0 1 N N N 30.820 36.511 35.404 -0.772 -1.440 0.633 H4 SGC 19 SGC H5 H5 H 0 1 N N N 28.834 38.518 34.137 0.636 1.255 0.898 H5 SGC 20 SGC H61 H62 H 0 1 N N N 29.081 38.846 36.609 1.078 -1.399 2.335 H61 SGC 21 SGC H62 H61 H 0 1 N N N 30.757 38.667 36.565 0.386 0.071 3.061 H62 SGC 22 SGC HO6 H6 H 0 1 N Y N 30.146 40.912 36.472 2.632 -0.147 3.463 HO6 SGC 23 SGC H4S H4S H 0 1 N N N 28.450 36.740 36.702 -3.064 -0.289 1.467 H4S SGC 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 SGC C1 O1 SING N N 1 SGC C1 C2 SING N N 2 SGC C1 O5 SING N N 3 SGC C1 H1 SING N N 4 SGC O1 HO1 SING N N 5 SGC C2 O2 SING N N 6 SGC C2 C3 SING N N 7 SGC C2 H2 SING N N 8 SGC O2 HO2 SING N N 9 SGC C3 O3 SING N N 10 SGC C3 C4 SING N N 11 SGC C3 H3 SING N N 12 SGC O3 HO3 SING N N 13 SGC C4 C5 SING N N 14 SGC C4 S4 SING N N 15 SGC C4 H4 SING N N 16 SGC C5 O5 SING N N 17 SGC C5 C6 SING N N 18 SGC C5 H5 SING N N 19 SGC C6 O6 SING N N 20 SGC C6 H61 SING N N 21 SGC C6 H62 SING N N 22 SGC O6 HO6 SING N N 23 SGC S4 H4S 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 SGC SMILES ACDLabs 10.04 "OC1C(S)C(OC(O)C1O)CO" SGC SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S" SGC SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1S" SGC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S)O" SGC SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)O)O)S)O" SGC InChI InChI 1.03 "InChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m1/s1" SGC InChIKey InChI 1.03 KGSURTOFVLAWDC-QZABAPFNSA-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 SGC "SYSTEMATIC NAME" ACDLabs 10.04 4-thio-beta-D-glucopyranose SGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-sulfanyl-oxane-2,3,4-triol" SGC "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Glcp4SH # # 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 SGC "CARBOHYDRATE ISOMER" D PDB ? SGC "CARBOHYDRATE RING" pyranose PDB ? SGC "CARBOHYDRATE ANOMER" beta PDB ? SGC "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 SGC "Create component" 1999-07-08 EBI SGC "Modify descriptor" 2011-06-04 RCSB SGC "Other modification" 2020-07-03 RCSB SGC "Modify name" 2020-07-17 RCSB SGC "Modify synonyms" 2020-07-17 RCSB SGC "Modify linking type" 2020-07-17 RCSB SGC "Modify atom id" 2020-07-17 RCSB SGC "Modify component atom id" 2020-07-17 RCSB SGC "Modify leaving atom flag" 2020-07-17 RCSB ##