data_GTM # _chem_comp.id GTM _chem_comp.name "methyl 4-thio-beta-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;O1-METHYL-4-DEOXY-4-THIO-BETA-D-GLUCOSE; methyl 4-thio-beta-D-glucoside; methyl 4-thio-D-glucoside; methyl 4-thio-glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-02-07 _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 210.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GTM _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 1OCB _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 GTM O1-METHYL-4-DEOXY-4-THIO-BETA-D-GLUCOSE PDB ? 2 GTM "methyl 4-thio-beta-D-glucoside" PDB ? 3 GTM "methyl 4-thio-D-glucoside" PDB ? 4 GTM "methyl 4-thio-glucoside" 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 GTM C1 C1 C 0 1 N N R 3.916 -24.241 6.553 -0.039 -0.199 1.540 C1 GTM 1 GTM C2 C2 C 0 1 N N R 3.454 -23.092 7.430 -1.387 0.269 0.990 C2 GTM 2 GTM C3 C3 C 0 1 N N R 2.179 -22.442 6.870 -1.508 -0.166 -0.474 C3 GTM 3 GTM C4 C4 C 0 1 N N S 2.347 -22.009 5.419 -0.280 0.340 -1.238 C4 GTM 4 GTM C5 C5 C 0 1 N N R 2.851 -23.184 4.609 0.985 -0.133 -0.519 C5 GTM 5 GTM C6 C6 C 0 1 N N N 3.224 -22.701 3.228 2.216 0.340 -1.294 C6 GTM 6 GTM C7 C7 C 0 1 N N N 5.910 -25.538 6.063 1.340 -0.292 3.372 C7 GTM 7 GTM O1 O1 O 0 1 N N N 5.180 -24.759 6.995 0.068 0.173 2.915 O1 GTM 8 GTM O2 O2 O 0 1 N N N 3.273 -23.637 8.741 -2.445 -0.315 1.752 O2 GTM 9 GTM O3 O3 O 0 1 N N N 1.821 -21.313 7.642 -2.693 0.389 -1.047 O3 GTM 10 GTM S4 S4 S 0 1 N N N 0.783 -21.436 4.661 -0.300 -0.318 -2.929 S4 GTM 11 GTM O5 O5 O 0 1 N N N 4.005 -23.793 5.215 1.020 0.403 0.800 O5 GTM 12 GTM O6 O6 O 0 1 N N N 3.681 -23.835 2.564 3.399 -0.107 -0.629 O6 GTM 13 GTM H1 H1 H 0 1 N N N 3.184 -25.059 6.622 0.030 -1.284 1.453 H1 GTM 14 GTM H2 H2 H 0 1 N N N 4.195 -22.279 7.460 -1.450 1.356 1.053 H2 GTM 15 GTM H3 H3 H 0 1 N N N 1.387 -23.203 6.918 -1.550 -1.254 -0.530 H3 GTM 16 GTM H4 H4 H 0 1 N N N 3.057 -21.169 5.416 -0.294 1.429 -1.271 H4 GTM 17 GTM H5 H5 H 0 1 N N N 2.050 -23.937 4.562 0.986 -1.222 -0.468 H5 GTM 18 GTM H61 H6C1 H 0 1 N N N 4.016 -21.940 3.285 2.190 -0.070 -2.304 H61 GTM 19 GTM H62 H6C2 H 0 1 N N N 2.375 -22.232 2.710 2.217 1.428 -1.344 H62 GTM 20 GTM H7C1 H7C1 H 0 0 N N N 5.210 -26.082 5.412 1.468 -0.028 4.422 H7C1 GTM 21 GTM H7C2 H7C2 H 0 0 N N N 6.543 -24.879 5.451 1.391 -1.375 3.260 H7C2 GTM 22 GTM H7C3 H7C3 H 0 0 N N N 6.543 -26.257 6.603 2.130 0.171 2.782 H7C3 GTM 23 GTM HO2 HB H 0 1 N Y N 2.306 -23.718 8.935 -2.331 -0.015 2.664 HO2 GTM 24 GTM HO3 HA H 0 1 N Y N 0.835 -21.244 7.689 -3.438 0.045 -0.537 HO3 GTM 25 GTM HS4 HS4 H 0 1 N N N 0.888 -21.166 3.756 -1.459 0.202 -3.368 HS4 GTM 26 GTM HO6 H6 H 0 1 N Y N 2.908 -24.369 2.251 4.150 0.211 -1.148 HO6 GTM 27 # # 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 GTM C1 C2 SING N N 1 GTM C1 O1 SING N N 2 GTM C1 O5 SING N N 3 GTM C1 H1 SING N N 4 GTM C2 C3 SING N N 5 GTM C2 O2 SING N N 6 GTM C2 H2 SING N N 7 GTM C3 C4 SING N N 8 GTM C3 O3 SING N N 9 GTM C3 H3 SING N N 10 GTM C4 C5 SING N N 11 GTM C4 S4 SING N N 12 GTM C4 H4 SING N N 13 GTM C5 C6 SING N N 14 GTM C5 O5 SING N N 15 GTM C5 H5 SING N N 16 GTM C6 O6 SING N N 17 GTM C6 H61 SING N N 18 GTM C6 H62 SING N N 19 GTM C7 O1 SING N N 20 GTM C7 H7C1 SING N N 21 GTM C7 H7C2 SING N N 22 GTM C7 H7C3 SING N N 23 GTM O2 HO2 SING N N 24 GTM O3 HO3 SING N N 25 GTM S4 HS4 SING N N 26 GTM O6 HO6 SING N N 27 # # 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 GTM SMILES ACDLabs 10.04 "OC1C(O)C(S)C(OC1OC)CO" GTM SMILES_CANONICAL CACTVS 3.341 "CO[C@@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O" GTM SMILES CACTVS 3.341 "CO[CH]1O[CH](CO)[CH](S)[CH](O)[CH]1O" GTM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)S)O)O" GTM SMILES "OpenEye OEToolkits" 1.5.0 "COC1C(C(C(C(O1)CO)S)O)O" GTM InChI InChI 1.03 "InChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7-/m1/s1" GTM InChIKey InChI 1.03 PFROTWRHYMLGHR-NYMZXIIRSA-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 GTM "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 4-thio-beta-D-glucopyranoside" GTM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-methoxy-5-sulfanyl-oxane-3,4-diol" GTM "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 o1-methyl-4-deoxy-4-thio-b-D-glucose # # 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 GTM "CARBOHYDRATE ISOMER" D PDB ? GTM "CARBOHYDRATE RING" pyranose PDB ? GTM "CARBOHYDRATE ANOMER" beta PDB ? GTM "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 GTM "Create component" 2003-02-07 EBI GTM "Modify descriptor" 2011-06-04 RCSB GTM "Other modification" 2020-07-03 RCSB GTM "Modify name" 2020-07-17 RCSB GTM "Modify synonyms" 2020-07-17 RCSB GTM "Modify linking type" 2020-07-17 RCSB GTM "Modify atom id" 2020-07-17 RCSB GTM "Modify component atom id" 2020-07-17 RCSB GTM "Modify leaving atom flag" 2020-07-17 RCSB ##