data_4SG # _chem_comp.id 4SG _chem_comp.name 4-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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-08 _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 4SG _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 8CGT _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 4SG C1 C1 C 0 1 N N S 59.701 16.652 2.711 -0.990 -1.677 0.134 C1 4SG 1 4SG O1 O1 O 0 1 N Y N 59.205 15.356 2.903 -1.034 -1.831 -1.286 O1 4SG 2 4SG C2 C2 C 0 1 N N R 61.185 16.695 3.049 -1.775 -0.426 0.537 C2 4SG 3 4SG O2 O2 O 0 1 N N N 61.873 15.711 2.290 -3.120 -0.534 0.065 O2 4SG 4 4SG C3 C3 C 0 1 N N R 61.395 16.429 4.537 -1.112 0.806 -0.085 C3 4SG 5 4SG O3 O3 O 0 1 N N N 62.757 16.655 4.870 -1.795 1.985 0.346 O3 4SG 6 4SG C4 C4 C 0 1 N N S 60.506 17.322 5.414 0.351 0.868 0.367 C4 4SG 7 4SG S4 S4 S 0 1 N N N 60.391 16.443 7.009 1.174 2.271 -0.435 S4 4SG 8 4SG C5 C5 C 0 1 N N R 59.060 17.355 4.909 1.054 -0.433 -0.030 C5 4SG 9 4SG O5 O5 O 0 1 N N N 59.013 17.613 3.496 0.369 -1.542 0.557 O5 4SG 10 4SG C6 C6 C 0 1 N N N 58.247 18.438 5.579 2.500 -0.405 0.471 C6 4SG 11 4SG O6 O6 O 0 1 N N N 58.349 18.351 6.993 3.189 -1.565 0.002 O6 4SG 12 4SG H1 H1 H 0 1 N N N 59.597 16.922 1.650 -1.433 -2.553 0.608 H1 4SG 13 4SG HO1 HO1 H 0 1 N Y N 58.279 15.336 2.691 -0.556 -2.605 -1.613 HO1 4SG 14 4SG H2 H2 H 0 1 N N N 61.573 17.697 2.811 -1.776 -0.331 1.623 H2 4SG 15 4SG HO2 HO2 H 0 1 N Y N 62.799 15.738 2.501 -3.600 -1.297 0.415 HO2 4SG 16 4SG H3 H3 H 0 1 N N N 61.133 15.380 4.740 -1.156 0.735 -1.171 H3 4SG 17 4SG HO3 HO3 H 0 1 N Y N 62.889 16.490 5.796 -2.729 2.010 0.100 HO3 4SG 18 4SG H4 H4 H 0 1 N N N 60.930 18.323 5.580 0.393 0.990 1.449 H4 4SG 19 4SG HS4 HS4 H 0 1 N Y N 59.634 17.240 7.703 0.458 3.326 -0.009 HS4 4SG 20 4SG H5 H5 H 0 1 N N N 58.595 16.382 5.123 1.047 -0.534 -1.115 H5 4SG 21 4SG H61 H61 H 0 1 N N N 58.618 19.421 5.252 2.997 0.490 0.096 H61 4SG 22 4SG H62 H62 H 0 1 N N N 57.192 18.328 5.287 2.507 -0.394 1.561 H62 4SG 23 4SG HO6 HO6 H 0 1 N Y N 57.831 19.040 7.391 4.114 -1.613 0.282 HO6 4SG 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 4SG C1 O1 SING N N 1 4SG C1 C2 SING N N 2 4SG C1 O5 SING N N 3 4SG C1 H1 SING N N 4 4SG O1 HO1 SING N N 5 4SG O2 C2 SING N N 6 4SG C2 C3 SING N N 7 4SG C2 H2 SING N N 8 4SG O2 HO2 SING N N 9 4SG C3 O3 SING N N 10 4SG C3 C4 SING N N 11 4SG C3 H3 SING N N 12 4SG O3 HO3 SING N N 13 4SG C5 C4 SING N N 14 4SG C4 S4 SING N N 15 4SG C4 H4 SING N N 16 4SG S4 HS4 SING N N 17 4SG O5 C5 SING N N 18 4SG C5 C6 SING N N 19 4SG C5 H5 SING N N 20 4SG C6 O6 SING N N 21 4SG C6 H61 SING N N 22 4SG C6 H62 SING N N 23 4SG 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 4SG SMILES ACDLabs 12.01 "OC1C(S)C(OC(O)C1O)CO" 4SG 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" 4SG InChIKey InChI 1.03 KGSURTOFVLAWDC-UKFBFLRUSA-N 4SG SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1S" 4SG SMILES CACTVS 3.370 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1S" 4SG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)S)O" 4SG SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)O)O)O)S)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 4SG "SYSTEMATIC NAME" ACDLabs 12.01 4-thio-alpha-D-glucopyranose 4SG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-sulfanyl-oxane-2,3,4-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 4SG "CARBOHYDRATE ISOMER" D PDB ? 4SG "CARBOHYDRATE RING" pyranose PDB ? 4SG "CARBOHYDRATE ANOMER" alpha PDB ? 4SG "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 4SG "Create component" 2012-08-08 RCSB 4SG "Modify atom id" 2020-05-08 RCSB 4SG "Modify component atom id" 2020-07-17 RCSB 4SG "Initial release" 2020-07-29 RCSB ##