data_5TH # _chem_comp.id 5TH _chem_comp.name "[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4-bis(oxidanyl)-5-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~{S},6~{R})-6-(hydroxymethyl)-2,4-bis(oxidanyl)-5-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 5TH _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 5TH _pdbx_chem_comp_synonyms.name "[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4-bis(oxidanyl)-5-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 5TH C1 C1 C 0 1 N N S 73.090 87.187 109.692 0.803 1.562 -0.200 C1 5TH 1 5TH C2 C2 C 0 1 N N R 72.749 88.665 109.357 1.070 0.066 -0.013 C2 5TH 2 5TH O2 O2 O 0 1 N N N 73.582 89.568 110.086 2.277 -0.291 -0.689 O2 5TH 3 5TH C3 C3 C 0 1 N N S 71.266 88.945 109.660 -0.100 -0.731 -0.598 C3 5TH 4 5TH C4 C4 C 0 1 N N S 70.410 87.706 109.358 -1.398 -0.283 0.081 C4 5TH 5 5TH C5 C5 C 0 1 N N R 70.837 86.511 110.236 -1.570 1.226 -0.111 C5 5TH 6 5TH C6 C6 C 0 1 N N N 70.773 85.181 109.495 -2.834 1.692 0.615 C6 5TH 7 5TH O3 O3 O 0 1 N N N 70.817 90.045 108.873 0.107 -2.125 -0.364 O3 5TH 8 5TH O4 O4 O 0 1 N N N 69.018 87.987 109.529 -2.506 -0.968 -0.508 O4 5TH 9 5TH O5 O5 O 0 1 N N N 72.206 86.674 110.711 -0.434 1.906 0.428 O5 5TH 10 5TH O6 O11 O 0 1 N N N 70.003 84.225 110.211 -3.059 3.076 0.341 O6 5TH 11 5TH S1 S1 S 0 1 N N N 74.206 90.644 109.190 3.509 -0.295 0.204 S1 5TH 12 5TH S2 S2 S 0 1 N N N 68.648 88.387 110.946 -3.619 -1.304 0.474 S2 5TH 13 5TH O7 O7 O 0 1 N N N 75.066 91.566 110.018 3.434 -1.544 1.071 O7 5TH 14 5TH O8 O8 O 0 1 N N N 73.126 91.463 108.512 4.627 -0.469 -0.655 O8 5TH 15 5TH O9 O9 O 0 1 N N N 75.056 89.985 108.139 3.370 0.812 1.084 O9 5TH 16 5TH O07 O07 O 0 1 N N N 67.148 88.415 111.083 -4.644 -2.012 -0.400 O07 5TH 17 5TH H1 H1 H 0 1 N N N 72.911 86.610 108.772 1.612 2.136 0.252 H1 5TH 18 5TH H2 H3 H 0 1 N N N 72.908 88.811 108.278 1.167 -0.156 1.050 H2 5TH 19 5TH H3 H4 H 0 1 N N N 71.169 89.184 110.729 -0.167 -0.547 -1.670 H3 5TH 20 5TH H4 H5 H 0 1 N N N 70.590 87.426 108.310 -1.352 -0.513 1.145 H4 5TH 21 5TH H5 H6 H 0 1 N N N 70.157 86.460 111.099 -1.658 1.450 -1.174 H5 5TH 22 5TH H61 H7 H 0 1 N N N 71.794 84.794 109.366 -3.688 1.110 0.268 H61 5TH 23 5TH H62 H8 H 0 1 N N N 70.315 85.343 108.508 -2.710 1.549 1.689 H62 5TH 24 5TH HO3 H9 H 0 1 N Y N 71.550 90.618 108.682 0.917 -2.475 -0.761 HO3 5TH 25 5TH HO6 H10 H 0 1 N Y N 69.981 83.408 109.726 -3.845 3.440 0.770 HO6 5TH 26 5TH H11 H11 H 0 1 N N N 66.915 88.665 111.969 -5.435 -2.300 0.076 H11 5TH 27 5TH O1 O1 O 0 1 N Y N 74.422 87.010 110.070 0.728 1.862 -1.595 O1 5TH 28 5TH H2A H2 H 0 1 N N N 75.961 91.535 109.701 4.177 -1.645 1.681 H2A 5TH 29 5TH HO1 HO1 H 0 1 N Y N 74.578 86.093 110.263 0.560 2.794 -1.789 HO1 5TH 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 5TH O9 S1 DOUB N N 1 5TH O8 S1 DOUB N N 2 5TH O3 C3 SING N N 3 5TH S1 O7 SING N N 4 5TH S1 O2 SING N N 5 5TH C2 C3 SING N N 6 5TH C2 C1 SING N N 7 5TH C2 O2 SING N N 8 5TH C4 O4 SING N N 9 5TH C4 C3 SING N N 10 5TH C4 C5 SING N N 11 5TH C6 O6 SING N N 12 5TH C6 C5 SING N N 13 5TH O4 S2 SING N N 14 5TH C1 O5 SING N N 15 5TH C5 O5 SING N N 16 5TH S2 O07 SING N N 17 5TH C1 H1 SING N N 18 5TH C2 H2 SING N N 19 5TH C3 H3 SING N N 20 5TH C4 H4 SING N N 21 5TH C5 H5 SING N N 22 5TH C6 H61 SING N N 23 5TH C6 H62 SING N N 24 5TH O3 HO3 SING N N 25 5TH O6 HO6 SING N N 26 5TH O07 H11 SING N N 27 5TH C1 O1 SING N N 28 5TH O7 H2A SING N N 29 5TH O1 HO1 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 5TH InChI InChI 1.03 "InChI=1S/C6H12O10S2/c7-1-2-4(15-17-10)3(8)5(6(9)14-2)16-18(11,12)13/h2-10H,1H2,(H,11,12,13)/t2-,3+,4-,5-,6+/m1/s1" 5TH InChIKey InChI 1.03 OPPADQYGDDCNPC-RXRWUWDJSA-N 5TH SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O)[C@@H]1OSO" 5TH SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O)[CH]1OSO" 5TH 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)O)OSO)O" 5TH SMILES "OpenEye OEToolkits" 2.0.4 "C(C1C(C(C(C(O1)O)OS(=O)(=O)O)O)OSO)O" # _pdbx_chem_comp_identifier.comp_id 5TH _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~{S},6~{R})-6-(hydroxymethyl)-2,4-bis(oxidanyl)-5-oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate" # _pdbx_chem_comp_related.comp_id 5TH _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 5TH C1 GLC C1 "Carbohydrate core" 2 5TH C2 GLC C2 "Carbohydrate core" 3 5TH C3 GLC C3 "Carbohydrate core" 4 5TH C4 GLC C4 "Carbohydrate core" 5 5TH C5 GLC C5 "Carbohydrate core" 6 5TH C6 GLC C6 "Carbohydrate core" 7 5TH O1 GLC O1 "Carbohydrate core" 8 5TH O6 GLC O6 "Carbohydrate core" 9 5TH O2 GLC O2 "Carbohydrate core" 10 5TH O3 GLC O3 "Carbohydrate core" 11 5TH O4 GLC O4 "Carbohydrate core" 12 5TH O5 GLC O5 "Carbohydrate core" 13 5TH H1 GLC H1 "Carbohydrate core" 14 5TH HO6 GLC HO6 "Carbohydrate core" 15 5TH H2 GLC H2 "Carbohydrate core" 16 5TH H3 GLC H3 "Carbohydrate core" 17 5TH H4 GLC H4 "Carbohydrate core" 18 5TH H5 GLC H5 "Carbohydrate core" 19 5TH H61 GLC H61 "Carbohydrate core" 20 5TH H62 GLC H62 "Carbohydrate core" 21 5TH HO3 GLC HO3 "Carbohydrate core" 22 5TH HO1 GLC HO1 "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 5TH "CARBOHYDRATE ISOMER" D PDB ? 5TH "CARBOHYDRATE RING" pyranose PDB ? 5TH "CARBOHYDRATE ANOMER" alpha PDB ? 5TH "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 5TH "Create component" 2015-11-28 RCSB 5TH "Initial release" 2016-11-02 RCSB 5TH "Other modification" 2020-07-03 RCSB 5TH "Modify parent residue" 2020-07-17 RCSB 5TH "Modify name" 2020-07-17 RCSB 5TH "Modify synonyms" 2020-07-17 RCSB 5TH "Modify internal type" 2020-07-17 RCSB 5TH "Modify linking type" 2020-07-17 RCSB 5TH "Modify atom id" 2020-07-17 RCSB 5TH "Modify component atom id" 2020-07-17 RCSB 5TH "Modify leaving atom flag" 2020-07-17 RCSB ##