data_5LS # _chem_comp.id 5LS _chem_comp.name "2,4-di-O-sulfo-alpha-D-glucopyranose" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O12 S2" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms ;[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-4,6-bis(oxidanyl)-5-sulfooxy-oxan-3-yl] hydrogen sulfate; 2,4-di-O-sulfo-alpha-D-glucose; 2,4-di-O-sulfo-D-glucose; 2,4-di-O-sulfo-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-20 _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 340.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5LS _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 # # 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 5LS "[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-4,6-bis(oxidanyl)-5-sulfooxy-oxan-3-yl] hydrogen sulfate" PDB ? 2 5LS "2,4-di-O-sulfo-alpha-D-glucose" PDB ? 3 5LS "2,4-di-O-sulfo-D-glucose" PDB ? 4 5LS "2,4-di-O-sulfo-glucose" 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 5LS C1 C1 C 0 1 N N S 92.348 81.893 -5.313 1.258 -1.714 0.126 C1 SC0 1 5LS O1 O1 O 0 1 N Y N 92.813 82.376 -6.513 1.294 -2.122 1.495 O1 SC0 2 5LS C2 C2 C 0 1 N N R 93.560 81.453 -4.421 1.309 -0.186 0.048 C2 SC0 3 5LS O2 O2 O 0 1 N N N 94.601 82.410 -4.576 2.487 0.287 0.703 O2 SC0 4 5LS C3 C3 C 0 1 N N S 94.120 80.057 -4.793 0.071 0.394 0.739 C3 SC0 5 5LS C4 C4 C 0 1 N N S 93.032 79.035 -5.141 -1.186 -0.181 0.078 C4 SC0 6 5LS C5 C5 C 0 1 N N R 92.116 79.679 -6.175 -1.140 -1.709 0.155 C5 SC0 7 5LS C6 C6 C 0 1 N N N 91.043 78.749 -6.749 -2.362 -2.293 -0.556 C6 SC0 8 5LS O3 O3 O 0 1 N N N 94.902 79.564 -3.710 0.072 1.817 0.606 O3 SC0 9 5LS O4 O4 O 0 1 N N N 93.632 77.855 -5.676 -2.346 0.297 0.761 O4 SC0 10 5LS O5 O5 O 0 1 N N N 91.453 80.806 -5.561 0.051 -2.181 -0.478 O5 SC0 11 5LS O6 O11 O 0 1 N N N 90.840 78.958 -8.147 -2.375 -3.713 -0.393 O6 SC0 12 5LS S1 S1 S 0 1 N N N 94.581 83.501 -3.526 3.664 0.522 -0.233 S1 SC0 13 5LS S2 S2 S 0 1 N N N 93.431 76.637 -4.796 -3.129 1.350 -0.010 S2 SC0 14 5LS O7 O7 O 0 1 N N N 95.785 84.394 -3.714 3.380 1.806 -1.000 O7 SC0 15 5LS O8 O8 O 0 1 N N N 94.627 82.889 -2.146 4.788 0.789 0.595 O8 SC0 16 5LS O9 O9 O 0 1 N N N 93.326 84.320 -3.681 3.634 -0.530 -1.187 O9 SC0 17 5LS O07 O07 O 0 1 N N N 93.998 76.901 -3.425 -3.853 0.635 -1.141 O07 SC0 18 5LS O08 O08 O 0 1 N N N 94.135 75.448 -5.404 -4.135 1.828 0.872 O08 SC0 19 5LS O09 O09 O 0 1 N N N 91.963 76.330 -4.686 -2.166 2.197 -0.623 O09 SC0 20 5LS H1 H1 H 0 1 N N N 91.812 82.686 -4.772 2.115 -2.134 -0.401 H1 SC0 21 5LS HO1 H2 H 0 1 N Y N 93.409 83.099 -6.354 1.265 -3.080 1.621 HO1 SC0 22 5LS H2 H3 H 0 1 N N N 93.224 81.425 -3.374 1.323 0.125 -0.997 H2 SC0 23 5LS H3 H4 H 0 1 N N N 94.762 80.180 -5.678 0.083 0.125 1.795 H3 SC0 24 5LS H4 H5 H 0 1 N N N 92.452 78.801 -4.236 -1.223 0.130 -0.966 H4 SC0 25 5LS H5 H6 H 0 1 N N N 92.738 80.036 -7.009 -1.144 -2.020 1.200 H5 SC0 26 5LS H61 H7 H 0 1 N N N 91.355 77.706 -6.588 -3.270 -1.870 -0.125 H61 SC0 27 5LS H62 H8 H 0 1 N N N 90.095 78.934 -6.222 -2.316 -2.050 -1.617 H62 SC0 28 5LS HO3 H13 H 0 1 N Y N 95.248 78.708 -3.933 0.844 2.248 0.997 HO3 SC0 29 5LS HO6 H9 H 0 1 N Y N 90.169 78.364 -8.462 -3.124 -4.151 -0.819 HO6 SC0 30 5LS H10 H10 H 0 1 N N N 95.497 85.282 -3.890 4.073 2.049 -1.629 H10 SC0 31 5LS H11 H11 H 0 1 N N N 94.677 76.264 -3.235 -4.386 1.219 -1.699 H11 SC0 32 # # 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 5LS C1 O5 SING N N 1 5LS C1 O1 SING N N 2 5LS C1 C2 SING N N 3 5LS C2 O2 SING N N 4 5LS C2 C3 SING N N 5 5LS O2 S1 SING N N 6 5LS C3 C4 SING N N 7 5LS C3 O3 SING N N 8 5LS C4 C5 SING N N 9 5LS C4 O4 SING N N 10 5LS C5 C6 SING N N 11 5LS C5 O5 SING N N 12 5LS C6 O6 SING N N 13 5LS O4 S2 SING N N 14 5LS S1 O8 DOUB N N 15 5LS S1 O9 DOUB N N 16 5LS S1 O7 SING N N 17 5LS S2 O09 DOUB N N 18 5LS S2 O08 DOUB N N 19 5LS S2 O07 SING N N 20 5LS C1 H1 SING N N 21 5LS O1 HO1 SING N N 22 5LS C2 H2 SING N N 23 5LS C3 H3 SING N N 24 5LS C4 H4 SING N N 25 5LS C5 H5 SING N N 26 5LS C6 H61 SING N N 27 5LS C6 H62 SING N N 28 5LS O3 HO3 SING N N 29 5LS O6 HO6 SING N N 30 5LS O7 H10 SING N N 31 5LS O07 H11 SING N N 32 # # 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 5LS InChI InChI 1.03 "InChI=1S/C6H12O12S2/c7-1-2-4(17-19(10,11)12)3(8)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3+,4-,5-,6+/m1/s1" 5LS InChIKey InChI 1.03 JGSBCXNEVHAJNT-RXRWUWDJSA-N 5LS SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O)[C@@H]1O[S](O)(=O)=O" 5LS SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O)[CH]1O[S](O)(=O)=O" 5LS 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)OS(=O)(=O)O)O" 5LS SMILES "OpenEye OEToolkits" 2.0.4 "C(C1C(C(C(C(O1)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O" # _pdbx_chem_comp_identifier.comp_id 5LS _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~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-4,6-bis(oxidanyl)-5-sulfooxy-oxan-3-yl] hydrogen sulfate" # _pdbx_chem_comp_related.comp_id 5LS _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 5LS C1 GLC C1 "Carbohydrate core" 2 5LS C2 GLC C2 "Carbohydrate core" 3 5LS C3 GLC C3 "Carbohydrate core" 4 5LS C4 GLC C4 "Carbohydrate core" 5 5LS C5 GLC C5 "Carbohydrate core" 6 5LS C6 GLC C6 "Carbohydrate core" 7 5LS O1 GLC O1 "Carbohydrate core" 8 5LS O6 GLC O6 "Carbohydrate core" 9 5LS O2 GLC O2 "Carbohydrate core" 10 5LS O3 GLC O3 "Carbohydrate core" 11 5LS O4 GLC O4 "Carbohydrate core" 12 5LS O5 GLC O5 "Carbohydrate core" 13 5LS H1 GLC H1 "Carbohydrate core" 14 5LS HO3 GLC HO3 "Carbohydrate core" 15 5LS HO1 GLC HO1 "Carbohydrate core" 16 5LS H2 GLC H2 "Carbohydrate core" 17 5LS H3 GLC H3 "Carbohydrate core" 18 5LS H4 GLC H4 "Carbohydrate core" 19 5LS H5 GLC H5 "Carbohydrate core" 20 5LS H61 GLC H61 "Carbohydrate core" 21 5LS H62 GLC H62 "Carbohydrate core" 22 5LS 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 5LS "CARBOHYDRATE ISOMER" D PDB ? 5LS "CARBOHYDRATE RING" pyranose PDB ? 5LS "CARBOHYDRATE ANOMER" alpha PDB ? 5LS "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 5LS "Create component" 2015-10-20 RCSB 5LS "Initial release" 2016-11-02 RCSB 5LS "Other modification" 2020-07-03 RCSB 5LS "Modify parent residue" 2020-07-17 RCSB 5LS "Modify name" 2020-07-17 RCSB 5LS "Modify synonyms" 2020-07-17 RCSB 5LS "Modify internal type" 2020-07-17 RCSB 5LS "Modify linking type" 2020-07-17 RCSB 5LS "Modify atom id" 2020-07-17 RCSB 5LS "Modify component atom id" 2020-07-17 RCSB 5LS "Modify leaving atom flag" 2020-07-17 RCSB ##