data_5TM # _chem_comp.id 5TM _chem_comp.name "[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2,5-bis(oxidanyl)-4-oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O10 S2" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms "[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-2,5-bis(oxidanyl)-4-oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate" _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 308.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5TM _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 5TM _pdbx_chem_comp_synonyms.name "[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-2,5-bis(oxidanyl)-4-oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate" _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 5TM C1 C1 C 0 1 N N S 98.365 95.469 -36.651 -0.453 -1.785 0.396 C1 5TM 1 5TM C2 C2 C 0 1 N N R 98.524 94.387 -37.734 0.331 -0.563 -0.090 C2 5TM 2 5TM C3 C3 C 0 1 N N S 98.482 93.012 -37.073 -0.483 0.703 0.196 C3 5TM 3 5TM C4 C4 C 0 1 N N R 97.199 92.856 -36.253 -1.851 0.581 -0.483 C4 5TM 4 5TM C5 C5 C 0 1 N N R 97.029 94.016 -35.262 -2.550 -0.685 0.019 C5 5TM 5 5TM C6 C6 C 0 1 N N N 98.024 94.024 -34.104 -3.892 -0.846 -0.699 C6 5TM 6 5TM O2 O2 O 0 1 N N N 97.470 94.500 -38.687 1.581 -0.492 0.598 O2 5TM 7 5TM O3 O3 O 0 1 N N N 99.616 92.844 -36.230 0.207 1.842 -0.321 O3 5TM 8 5TM O4 O4 O 0 1 N N N 96.078 92.810 -37.124 -2.646 1.724 -0.163 O4 5TM 9 5TM O5 O5 O 0 1 N N N 97.122 95.294 -35.952 -1.727 -1.821 -0.251 O5 5TM 10 5TM O6 O6 O 0 1 N N N 97.338 93.946 -32.855 -4.596 -1.961 -0.149 O6 5TM 11 5TM O1S O1S O 0 1 N N N 98.811 95.855 -40.258 3.121 -0.171 -1.281 O1S 5TM 12 5TM O2S O2S O 0 1 N N N 98.821 93.401 -40.453 3.841 -1.147 0.740 O2S 5TM 13 5TM O3S O3S O 0 1 N N N 96.808 94.679 -41.056 2.223 -2.293 -0.782 O3S 5TM 14 5TM O3X O3X O 0 1 N N N 101.508 91.424 -35.558 0.865 4.130 -0.240 O3X 5TM 15 5TM S S S 0 1 N N N 97.979 94.608 -40.112 2.740 -1.125 -0.158 S 5TM 16 5TM "S'" "S'" S 0 1 N N N 100.381 91.583 -36.546 0.047 3.098 0.523 "S'" 5TM 17 5TM O1 O1 O 0 1 N Y N 98.376 96.732 -37.224 -0.639 -1.699 1.811 O1 5TM 18 5TM H1 H1 H 0 1 N N N 99.200 95.368 -35.942 0.102 -2.692 0.157 H1 5TM 19 5TM H2 H2 H 0 1 N N N 99.500 94.518 -38.225 0.508 -0.647 -1.162 H2 5TM 20 5TM H3 H3 H 0 1 N N N 98.486 92.246 -37.862 -0.619 0.814 1.271 H3 5TM 21 5TM H4 H4 H 0 1 N N N 97.266 91.919 -35.680 -1.718 0.520 -1.563 H4 5TM 22 5TM H5 H5 H 0 1 N N N 96.021 93.931 -34.829 -2.720 -0.605 1.092 H5 5TM 23 5TM H61 H6 H 0 1 N N N 98.699 93.161 -34.201 -4.485 0.059 -0.568 H61 5TM 24 5TM H62 H7 H 0 1 N N N 98.611 94.954 -34.137 -3.717 -1.015 -1.762 H62 5TM 25 5TM HO4 H8 H 0 1 N Y N 95.283 92.713 -36.613 -3.528 1.714 -0.561 HO4 5TM 26 5TM HO6 H9 H 0 1 N Y N 97.970 93.952 -32.145 -5.457 -2.122 -0.558 HO6 5TM 27 5TM H10 H10 H 0 1 N N N 101.992 90.630 -35.754 0.872 5.007 0.168 H10 5TM 28 5TM HO1 H11 H 0 1 N Y N 98.277 97.389 -36.545 -1.130 -2.442 2.188 HO1 5TM 29 5TM H12 H12 H 0 1 N N N 98.421 96.421 -40.914 3.855 -0.481 -1.828 H12 5TM 30 # # 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 5TM O3S S DOUB N N 1 5TM O2S S DOUB N N 2 5TM O1S S SING N N 3 5TM S O2 SING N N 4 5TM O2 C2 SING N N 5 5TM C2 C3 SING N N 6 5TM C2 C1 SING N N 7 5TM O4 C4 SING N N 8 5TM C3 C4 SING N N 9 5TM C3 O3 SING N N 10 5TM C1 O5 SING N N 11 5TM "S'" O3 SING N N 12 5TM "S'" O3X SING N N 13 5TM C4 C5 SING N N 14 5TM O5 C5 SING N N 15 5TM C5 C6 SING N N 16 5TM C6 O6 SING N N 17 5TM C1 O1 SING N N 18 5TM C1 H1 SING N N 19 5TM C2 H2 SING N N 20 5TM C3 H3 SING N N 21 5TM C4 H4 SING N N 22 5TM C5 H5 SING N N 23 5TM C6 H61 SING N N 24 5TM C6 H62 SING N N 25 5TM O4 HO4 SING N N 26 5TM O6 HO6 SING N N 27 5TM O3X H10 SING N N 28 5TM O1 HO1 SING N N 29 5TM O1S H12 SING N N 30 # # 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 5TM InChI InChI 1.03 "InChI=1S/C6H12O10S2/c7-1-2-3(8)4(15-17-10)5(6(9)14-2)16-18(11,12)13/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6+/m1/s1" 5TM InChIKey InChI 1.03 AAAMJICHKUQUOZ-DVKNGEFBSA-N 5TM SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](OSO)[C@@H]1O" 5TM SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](OSO)[CH]1O" 5TM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OS(=O)(=O)O)OSO)O)O" 5TM SMILES "OpenEye OEToolkits" 2.0.4 "C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OSO)O)O" # _pdbx_chem_comp_identifier.comp_id 5TM _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~{S},5~{R},6~{R})-6-(hydroxymethyl)-2,5-bis(oxidanyl)-4-oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate" # _pdbx_chem_comp_related.comp_id 5TM _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 5TM C1 GLC C1 "Carbohydrate core" 2 5TM C2 GLC C2 "Carbohydrate core" 3 5TM C3 GLC C3 "Carbohydrate core" 4 5TM C4 GLC C4 "Carbohydrate core" 5 5TM C5 GLC C5 "Carbohydrate core" 6 5TM C6 GLC C6 "Carbohydrate core" 7 5TM O1 GLC O1 "Carbohydrate core" 8 5TM O2 GLC O2 "Carbohydrate core" 9 5TM O3 GLC O3 "Carbohydrate core" 10 5TM O4 GLC O4 "Carbohydrate core" 11 5TM O5 GLC O5 "Carbohydrate core" 12 5TM O6 GLC O6 "Carbohydrate core" 13 5TM H1 GLC H1 "Carbohydrate core" 14 5TM HO1 GLC HO1 "Carbohydrate core" 15 5TM H2 GLC H2 "Carbohydrate core" 16 5TM H3 GLC H3 "Carbohydrate core" 17 5TM H4 GLC H4 "Carbohydrate core" 18 5TM H5 GLC H5 "Carbohydrate core" 19 5TM H61 GLC H61 "Carbohydrate core" 20 5TM H62 GLC H62 "Carbohydrate core" 21 5TM HO4 GLC HO4 "Carbohydrate core" 22 5TM HO6 GLC HO6 "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 5TM "CARBOHYDRATE ISOMER" D PDB ? 5TM "CARBOHYDRATE RING" pyranose PDB ? 5TM "CARBOHYDRATE ANOMER" alpha PDB ? 5TM "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 5TM "Create component" 2015-11-28 RCSB 5TM "Initial release" 2016-11-02 RCSB 5TM "Other modification" 2020-07-03 RCSB 5TM "Modify parent residue" 2020-07-17 RCSB 5TM "Modify name" 2020-07-17 RCSB 5TM "Modify synonyms" 2020-07-17 RCSB 5TM "Modify internal type" 2020-07-17 RCSB 5TM "Modify linking type" 2020-07-17 RCSB 5TM "Modify atom id" 2020-07-17 RCSB 5TM "Modify component atom id" 2020-07-17 RCSB 5TM "Modify leaving atom flag" 2020-07-17 RCSB ##