data_5TJ # _chem_comp.id 5TJ _chem_comp.name "[(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3-oxidanylsulfanyloxy-oxan-4-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~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3-oxidanylsulfanyloxy-oxan-4-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 5TJ _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 5TJ _pdbx_chem_comp_synonyms.name "[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3-oxidanylsulfanyloxy-oxan-4-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 5TJ C1 C1 C 0 1 N N S 101.131 98.419 -37.558 0.300 2.692 -0.240 C1 5TJ 1 5TJ C2 C2 C 0 1 N N R 101.666 99.688 -36.859 -0.731 1.695 -0.775 C2 5TJ 2 5TJ O2 O2 O 0 1 N N N 102.851 99.380 -36.144 -2.048 2.163 -0.476 O2 5TJ 3 5TJ C3 C3 C 0 1 N N R 100.591 100.184 -35.913 -0.508 0.334 -0.107 C3 5TJ 4 5TJ O3 O3 O 0 1 N N N 99.416 100.504 -36.656 -1.419 -0.622 -0.654 O3 5TJ 5 5TJ C4 C4 C 0 1 N N R 100.271 99.094 -34.888 0.931 -0.121 -0.370 C4 5TJ 6 5TJ O4 O4 O 0 1 N N N 101.408 98.860 -34.064 1.172 -1.355 0.309 O4 5TJ 7 5TJ C5 C5 C 0 1 N N R 99.876 97.782 -35.595 1.898 0.946 0.149 C5 5TJ 8 5TJ O5 O6 O 0 1 N N N 100.879 97.400 -36.574 1.616 2.193 -0.489 O5 5TJ 9 5TJ C6 C51 C 0 1 N N N 98.521 97.805 -36.302 3.336 0.526 -0.163 C6 5TJ 10 5TJ O6 O52 O 0 1 N N N 98.376 96.732 -37.224 4.243 1.462 0.423 O6 5TJ 11 5TJ S3 S3 S 0 1 N N N 99.256 101.984 -36.909 -2.695 -0.795 0.157 S3 5TJ 12 5TJ S4 S4 S 0 1 N N N 101.038 98.716 -32.610 2.099 -2.303 -0.440 S4 5TJ 13 5TJ O33 O33 O 0 1 N N N 98.040 102.209 -37.772 -2.314 -0.728 1.524 O33 5TJ 14 5TJ O32 O32 O 0 1 N N N 99.079 102.704 -35.599 -3.566 0.426 -0.106 O32 5TJ 15 5TJ O31 O31 O 0 1 N N N 100.475 102.513 -37.618 -3.381 -1.905 -0.405 O31 5TJ 16 5TJ O41 O41 O 0 1 N N N 102.164 98.042 -31.871 2.180 -3.507 0.488 O41 5TJ 17 5TJ O1 O1 O 0 1 N Y N 102.059 97.916 -38.453 0.114 2.863 1.166 O1 5TJ 18 5TJ H1 H1 H 0 1 N N N 100.195 98.677 -38.075 0.174 3.650 -0.743 H1 5TJ 19 5TJ H2 H2 H 0 1 N N N 101.862 100.457 -37.620 -0.616 1.595 -1.854 H2 5TJ 20 5TJ HO2 H3 H 0 1 N Y N 103.176 100.163 -35.716 -2.256 3.024 -0.863 HO2 5TJ 21 5TJ H3 H4 H 0 1 N N N 100.961 101.074 -35.383 -0.672 0.423 0.967 H3 5TJ 22 5TJ H4 H5 H 0 1 N N N 99.422 99.428 -34.274 1.079 -0.259 -1.441 H4 5TJ 23 5TJ H5 H6 H 0 1 N N N 99.830 96.999 -34.824 1.776 1.053 1.227 H5 5TJ 24 5TJ H61 H7 H 0 1 N N N 98.422 98.756 -36.847 3.522 -0.466 0.249 H61 5TJ 25 5TJ H62 H8 H 0 1 N N N 97.726 97.731 -35.546 3.482 0.505 -1.243 H62 5TJ 26 5TJ HO6 H9 H 0 1 N Y N 97.523 96.784 -37.639 5.175 1.258 0.265 HO6 5TJ 27 5TJ H10 H10 H 0 1 N N N 101.932 97.951 -30.954 2.742 -4.221 0.157 H10 5TJ 28 5TJ HO1 H11 H 0 1 N Y N 101.708 97.138 -38.870 0.734 3.483 1.573 HO1 5TJ 29 5TJ H12 H12 H 0 1 N N N 98.239 103.148 -35.592 -4.410 0.417 0.366 H12 5TJ 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 5TJ O33 S3 DOUB N N 1 5TJ O31 S3 DOUB N N 2 5TJ C1 C2 SING N N 3 5TJ C1 O5 SING N N 4 5TJ O6 C6 SING N N 5 5TJ S3 O3 SING N N 6 5TJ S3 O32 SING N N 7 5TJ C2 O2 SING N N 8 5TJ C2 C3 SING N N 9 5TJ O3 C3 SING N N 10 5TJ O5 C5 SING N N 11 5TJ C6 C5 SING N N 12 5TJ C3 C4 SING N N 13 5TJ C5 C4 SING N N 14 5TJ C4 O4 SING N N 15 5TJ O4 S4 SING N N 16 5TJ S4 O41 SING N N 17 5TJ C1 O1 SING N N 18 5TJ C1 H1 SING N N 19 5TJ C2 H2 SING N N 20 5TJ O2 HO2 SING N N 21 5TJ C3 H3 SING N N 22 5TJ C4 H4 SING N N 23 5TJ C5 H5 SING N N 24 5TJ C6 H61 SING N N 25 5TJ C6 H62 SING N N 26 5TJ O6 HO6 SING N N 27 5TJ O41 H10 SING N N 28 5TJ O1 HO1 SING N N 29 5TJ O32 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 5TJ InChI InChI 1.03 "InChI=1S/C6H12O10S2/c7-1-2-4(15-17-10)5(16-18(11,12)13)3(8)6(9)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1" 5TJ InChIKey InChI 1.03 MQAJXHKPMARBQJ-UKFBFLRUSA-N 5TJ SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O[S](O)(=O)=O)[C@@H]1OSO" 5TJ SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1OSO" 5TJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)OS(=O)(=O)O)OSO)O" 5TJ SMILES "OpenEye OEToolkits" 2.0.4 "C(C1C(C(C(C(O1)O)O)OS(=O)(=O)O)OSO)O" # _pdbx_chem_comp_identifier.comp_id 5TJ _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~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3-oxidanylsulfanyloxy-oxan-4-yl] hydrogen sulfate" # _pdbx_chem_comp_related.comp_id 5TJ _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 5TJ C1 GLC C1 "Carbohydrate core" 2 5TJ C2 GLC C2 "Carbohydrate core" 3 5TJ C3 GLC C3 "Carbohydrate core" 4 5TJ C4 GLC C4 "Carbohydrate core" 5 5TJ C5 GLC C5 "Carbohydrate core" 6 5TJ C6 GLC C6 "Carbohydrate core" 7 5TJ O1 GLC O1 "Carbohydrate core" 8 5TJ O2 GLC O2 "Carbohydrate core" 9 5TJ O3 GLC O3 "Carbohydrate core" 10 5TJ O4 GLC O4 "Carbohydrate core" 11 5TJ O6 GLC O6 "Carbohydrate core" 12 5TJ O5 GLC O5 "Carbohydrate core" 13 5TJ H1 GLC H1 "Carbohydrate core" 14 5TJ HO1 GLC HO1 "Carbohydrate core" 15 5TJ H2 GLC H2 "Carbohydrate core" 16 5TJ HO2 GLC HO2 "Carbohydrate core" 17 5TJ H3 GLC H3 "Carbohydrate core" 18 5TJ H4 GLC H4 "Carbohydrate core" 19 5TJ H5 GLC H5 "Carbohydrate core" 20 5TJ H61 GLC H61 "Carbohydrate core" 21 5TJ H62 GLC H62 "Carbohydrate core" 22 5TJ 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 5TJ "CARBOHYDRATE ISOMER" D PDB ? 5TJ "CARBOHYDRATE RING" pyranose PDB ? 5TJ "CARBOHYDRATE ANOMER" alpha PDB ? 5TJ "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 5TJ "Create component" 2015-11-28 RCSB 5TJ "Initial release" 2016-11-02 RCSB 5TJ "Other modification" 2020-07-03 RCSB 5TJ "Modify parent residue" 2020-07-17 RCSB 5TJ "Modify name" 2020-07-17 RCSB 5TJ "Modify synonyms" 2020-07-17 RCSB 5TJ "Modify internal type" 2020-07-17 RCSB 5TJ "Modify linking type" 2020-07-17 RCSB 5TJ "Modify atom id" 2020-07-17 RCSB 5TJ "Modify component atom id" 2020-07-17 RCSB 5TJ "Modify leaving atom flag" 2020-07-17 RCSB ##