data_GLT # _chem_comp.id GLT _chem_comp.name 5-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 "5-DEOXY-5-THIO-ALPHA-D-GLUCOSE; 5-thio-alpha-D-glucose; 5-thio-D-glucose; 5-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 ? _chem_comp.formula_weight 196.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GLT _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 1XLI _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 GLT 5-DEOXY-5-THIO-ALPHA-D-GLUCOSE PDB ? 2 GLT 5-thio-alpha-D-glucose PDB ? 3 GLT 5-thio-D-glucose PDB ? 4 GLT 5-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 GLT C1 C1 C 0 1 N N S 44.194 37.694 -0.479 1.582 -0.077 -0.897 C1 GLT 1 GLT C2 C2 C 0 1 N N R 43.383 38.812 0.095 0.350 -0.514 -1.691 C2 GLT 2 GLT C3 C3 C 0 1 N N S 42.639 38.664 1.412 -0.886 0.220 -1.183 C3 GLT 3 GLT C4 C4 C 0 1 N N S 41.890 37.384 1.644 -1.248 -0.250 0.222 C4 GLT 4 GLT C5 C5 C 0 1 N N R 42.670 36.101 1.356 -0.186 0.213 1.219 C5 GLT 5 GLT C6 C6 C 0 1 N N N 41.686 34.954 1.388 -0.618 -0.163 2.638 C6 GLT 6 GLT S5 S5 S 0 1 N N N 43.258 36.162 -0.343 1.392 -0.593 0.833 S5 GLT 7 GLT O1 O1 O 0 1 N Y N 45.453 37.421 0.153 1.712 1.343 -0.959 O1 GLT 8 GLT O2 O2 O 0 1 N N N 43.923 40.092 -0.092 0.545 -0.210 -3.074 O2 GLT 9 GLT O3 O3 O 0 1 N N N 41.811 39.731 1.859 -1.982 -0.037 -2.063 O3 GLT 10 GLT O4 O4 O 0 1 N N N 41.551 37.195 3.056 -2.516 0.295 0.592 O4 GLT 11 GLT O6 O6 O 0 1 N N N 42.349 33.806 0.885 0.375 0.268 3.569 O6 GLT 12 GLT H1 H1 H 0 1 N N N 44.407 38.033 -1.519 2.472 -0.543 -1.320 H1 GLT 13 GLT H2 H2 H 0 1 N N N 42.517 38.677 -0.595 0.207 -1.588 -1.574 H2 GLT 14 GLT H3 H3 H 0 1 N N N 43.564 38.672 2.034 -0.685 1.291 -1.163 H3 GLT 15 GLT H4 H4 H 0 1 N N N 41.024 37.512 0.952 -1.305 -1.338 0.235 H4 GLT 16 GLT H5 H5 H 0 1 N N N 43.502 35.987 2.089 -0.069 1.295 1.150 H5 GLT 17 GLT H61 H61 H 0 1 N N N 41.242 34.791 2.397 -0.736 -1.244 2.707 H61 GLT 18 GLT H62 H62 H 0 1 N N N 40.738 35.180 0.846 -1.568 0.320 2.869 H62 GLT 19 GLT HO1 HO1 H 0 1 N N N 45.968 36.710 -0.211 2.497 1.575 -0.444 HO1 GLT 20 GLT HO2 HO2 H 0 1 N N N 43.407 40.802 0.272 1.330 -0.698 -3.359 HO2 GLT 21 GLT HO3 HO3 H 0 1 N N N 41.346 39.638 2.682 -1.722 0.287 -2.936 HO3 GLT 22 GLT HO4 HO4 H 0 1 N N N 41.077 36.384 3.202 -3.159 -0.026 -0.054 HO4 GLT 23 GLT HO6 HO6 H 0 1 N N N 41.730 33.085 0.905 0.064 0.012 4.448 HO6 GLT 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 GLT C1 C2 SING N N 1 GLT C1 S5 SING N N 2 GLT C1 O1 SING N N 3 GLT C1 H1 SING N N 4 GLT C2 C3 SING N N 5 GLT C2 O2 SING N N 6 GLT C2 H2 SING N N 7 GLT C3 C4 SING N N 8 GLT C3 O3 SING N N 9 GLT C3 H3 SING N N 10 GLT C4 C5 SING N N 11 GLT C4 O4 SING N N 12 GLT C4 H4 SING N N 13 GLT C5 C6 SING N N 14 GLT C5 S5 SING N N 15 GLT C5 H5 SING N N 16 GLT C6 O6 SING N N 17 GLT C6 H61 SING N N 18 GLT C6 H62 SING N N 19 GLT O1 HO1 SING N N 20 GLT O2 HO2 SING N N 21 GLT O3 HO3 SING N N 22 GLT O4 HO4 SING N N 23 GLT 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 GLT SMILES ACDLabs 10.04 "OC1C(O)C(SC(O)C1O)CO" GLT SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" GLT SMILES CACTVS 3.341 "OC[CH]1S[CH](O)[CH](O)[CH](O)[CH]1O" GLT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](S1)O)O)O)O)O" GLT SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(S1)O)O)O)O)O" GLT InChI InChI 1.03 "InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1" GLT InChIKey InChI 1.03 KNWYARBAEIMVMZ-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 GLT "SYSTEMATIC NAME" ACDLabs 10.04 5-thio-alpha-D-glucopyranose GLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol" # # 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 GLT "CARBOHYDRATE ISOMER" D PDB ? GLT "CARBOHYDRATE RING" thiopyranose PDB ? GLT "CARBOHYDRATE ANOMER" alpha PDB ? GLT "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 GLT "Create component" 1999-07-08 EBI GLT "Modify descriptor" 2011-06-04 RCSB GLT "Other modification" 2020-07-03 RCSB GLT "Modify name" 2020-07-17 RCSB GLT "Modify synonyms" 2020-07-17 RCSB GLT "Modify linking type" 2020-07-17 RCSB ##