data_5TK # _chem_comp.id 5TK _chem_comp.name "(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-oxidanylsulfanyloxy-oxane-2,3,4-triol" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O7 S" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms "(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-oxidanylsulfanyloxy-oxane-2,3,4-triol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-28 _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 228.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5TK _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 5EBZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5TK _pdbx_chem_comp_synonyms.name "(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-oxidanylsulfanyloxy-oxane-2,3,4-triol" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 5TK SA SA S 0 1 N N N 96.523 91.906 -20.525 -2.772 0.490 -0.317 SA 5TK 1 5TK C1 C1 C 0 1 N N S 96.463 90.940 -25.410 2.535 -0.010 -0.173 C1 5TK 2 5TK C2 C2 C 0 1 N N R 97.091 92.232 -24.863 1.770 1.270 -0.519 C2 5TK 3 5TK O2S O2S O 0 1 N N N 97.629 91.316 -19.690 -3.938 0.289 0.640 O2S 5TK 4 5TK C3 C3 C 0 1 N N R 96.128 92.928 -23.904 0.407 1.246 0.179 C3 5TK 5 5TK C4 C4 C 0 1 N N S 95.691 91.958 -22.804 -0.350 -0.016 -0.246 C4 5TK 6 5TK C5 C5 C 0 1 N N R 95.121 90.666 -23.411 0.497 -1.247 0.089 C5 5TK 7 5TK C6 C6 C 0 1 N N N 93.809 90.870 -24.162 -0.225 -2.509 -0.387 C6 5TK 8 5TK O2 O2 O 0 1 N N N 98.299 91.926 -24.188 2.514 2.406 -0.074 O2 5TK 9 5TK O3 O3 O 0 1 N N N 94.991 93.398 -24.616 -0.344 2.402 -0.197 O3 5TK 10 5TK O4 O4 O 0 1 N N N 96.805 91.644 -21.980 -1.593 -0.087 0.454 O4 5TK 11 5TK O5 O5 O 0 1 N N N 96.082 90.070 -24.324 1.763 -1.146 -0.567 O5 5TK 12 5TK O6 O6 O 0 1 N N N 93.308 89.648 -24.686 0.508 -3.663 0.029 O6 5TK 13 5TK O1 O1 O 0 1 N Y N 97.394 90.277 -26.202 2.770 -0.058 1.236 O1 5TK 14 5TK H1 H1 H 0 1 N N N 95.575 91.207 -26.001 3.488 -0.018 -0.701 H1 5TK 15 5TK H2 H2 H 0 1 N N N 97.292 92.906 -25.709 1.627 1.329 -1.598 H2 5TK 16 5TK H3A H3 H 0 1 N N N 97.454 91.480 -18.771 -4.785 0.608 0.300 H3A 5TK 17 5TK H3 H4 H 0 1 N N N 96.653 93.773 -23.435 0.550 1.238 1.259 H3 5TK 18 5TK H4 H5 H 0 1 N N N 94.903 92.439 -22.206 -0.538 0.016 -1.320 H4 5TK 19 5TK H5 H6 H 0 1 N N N 94.932 89.963 -22.586 0.650 -1.300 1.167 H5 5TK 20 5TK H61 H7 H 0 1 N N N 93.979 91.571 -24.993 -1.226 -2.539 0.045 H61 5TK 21 5TK H62 H8 H 0 1 N N N 93.065 91.293 -23.471 -0.299 -2.497 -1.474 H62 5TK 22 5TK HO2 H9 H 0 1 N Y N 98.685 92.726 -23.851 3.392 2.482 -0.473 HO2 5TK 23 5TK HO3 H10 H 0 1 N Y N 94.396 93.830 -24.014 0.080 3.239 0.036 HO3 5TK 24 5TK HO6 H11 H 0 1 N Y N 92.493 89.811 -25.146 0.107 -4.501 -0.239 HO6 5TK 25 5TK HO1 H12 H 0 1 N Y N 97.009 89.478 -26.542 3.251 -0.845 1.527 HO1 5TK 26 # # 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 5TK C1 C2 SING N N 1 5TK C1 O5 SING N N 2 5TK C2 O2 SING N N 3 5TK C2 C3 SING N N 4 5TK O6 C6 SING N N 5 5TK O3 C3 SING N N 6 5TK O5 C5 SING N N 7 5TK C6 C5 SING N N 8 5TK C3 C4 SING N N 9 5TK C5 C4 SING N N 10 5TK C4 O4 SING N N 11 5TK O4 SA SING N N 12 5TK SA O2S SING N N 13 5TK C1 O1 SING N N 14 5TK C1 H1 SING N N 15 5TK C2 H2 SING N N 16 5TK O2S H3A SING N N 17 5TK C3 H3 SING N N 18 5TK C4 H4 SING N N 19 5TK C5 H5 SING N N 20 5TK C6 H61 SING N N 21 5TK C6 H62 SING N N 22 5TK O2 HO2 SING N N 23 5TK O3 HO3 SING N N 24 5TK O6 HO6 SING N N 25 5TK O1 HO1 SING N N 26 # # 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 5TK InChI InChI 1.03 "InChI=1S/C6H12O7S/c7-1-2-5(13-14-11)3(8)4(9)6(10)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1" 5TK InChIKey InChI 1.03 LYKOPFRBCNKSPJ-UKFBFLRUSA-N 5TK SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OSO" 5TK SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1OSO" 5TK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)OSO)O" 5TK SMILES "OpenEye OEToolkits" 2.0.4 "C(C1C(C(C(C(O1)O)O)O)OSO)O" # _pdbx_chem_comp_identifier.comp_id 5TK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-oxidanylsulfanyloxy-oxane-2,3,4-triol" # _pdbx_chem_comp_related.comp_id 5TK _pdbx_chem_comp_related.related_comp_id GLC _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 5TK C1 GLC C1 "Carbohydrate core" 2 5TK C2 GLC C2 "Carbohydrate core" 3 5TK C3 GLC C3 "Carbohydrate core" 4 5TK C4 GLC C4 "Carbohydrate core" 5 5TK C5 GLC C5 "Carbohydrate core" 6 5TK C6 GLC C6 "Carbohydrate core" 7 5TK O1 GLC O1 "Carbohydrate core" 8 5TK O2 GLC O2 "Carbohydrate core" 9 5TK O3 GLC O3 "Carbohydrate core" 10 5TK O4 GLC O4 "Carbohydrate core" 11 5TK O5 GLC O5 "Carbohydrate core" 12 5TK O6 GLC O6 "Carbohydrate core" 13 5TK H1 GLC H1 "Carbohydrate core" 14 5TK HO3 GLC HO3 "Carbohydrate core" 15 5TK HO6 GLC HO6 "Carbohydrate core" 16 5TK HO1 GLC HO1 "Carbohydrate core" 17 5TK H2 GLC H2 "Carbohydrate core" 18 5TK H3 GLC H3 "Carbohydrate core" 19 5TK H4 GLC H4 "Carbohydrate core" 20 5TK H5 GLC H5 "Carbohydrate core" 21 5TK H61 GLC H61 "Carbohydrate core" 22 5TK H62 GLC H62 "Carbohydrate core" 23 5TK HO2 GLC HO2 "Carbohydrate core" # # 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 5TK "CARBOHYDRATE ISOMER" D PDB ? 5TK "CARBOHYDRATE RING" pyranose PDB ? 5TK "CARBOHYDRATE ANOMER" alpha PDB ? 5TK "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 5TK "Create component" 2015-11-28 RCSB 5TK "Initial release" 2016-11-02 RCSB 5TK "Other modification" 2020-07-03 RCSB 5TK "Modify parent residue" 2020-07-17 RCSB 5TK "Modify name" 2020-07-17 RCSB 5TK "Modify synonyms" 2020-07-17 RCSB 5TK "Modify internal type" 2020-07-17 RCSB 5TK "Modify linking type" 2020-07-17 RCSB 5TK "Modify atom id" 2020-07-17 RCSB 5TK "Modify component atom id" 2020-07-17 RCSB 5TK "Modify leaving atom flag" 2020-07-17 RCSB ##