data_5LT # _chem_comp.id 5LT _chem_comp.name "3,4-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 ? _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 5LT _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_ _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 5LT C1 C1 C 0 1 N N S 102.361 98.162 -37.366 -0.168 -2.931 -0.427 C1 5LT 1 5LT C2 C2 C 0 1 N N R 103.327 99.254 -36.889 0.789 -1.826 -0.881 C2 5LT 2 5LT O2 O2 O 0 1 N N N 104.625 98.714 -36.715 2.138 -2.263 -0.709 O2 5LT 3 5LT C3 C3 C 0 1 N N R 102.813 99.829 -35.564 0.545 -0.572 -0.036 C3 5LT 4 5LT O3 O3 O 0 1 N N N 101.557 100.463 -35.778 1.384 0.488 -0.501 O3 5LT 5 5LT C4 C4 C 0 1 N N R 102.650 98.697 -34.540 -0.924 -0.158 -0.167 C4 5LT 6 5LT O4 O4 O 0 1 N N N 103.929 98.144 -34.234 -1.180 0.968 0.674 O4 5LT 7 5LT C5 C5 C 0 1 N N R 101.734 97.597 -35.113 -1.815 -1.328 0.259 C5 5LT 8 5LT O5 O5 O 0 1 N N N 102.257 97.122 -36.377 -1.516 -2.471 -0.545 O5 5LT 9 5LT C6 C6 C 0 1 N N N 100.276 98.016 -35.345 -3.284 -0.944 0.074 C6 5LT 10 5LT O6 O6 O 0 1 N N N 99.601 97.122 -36.211 -4.117 -1.994 0.570 O6 5LT 11 5LT S1 S1 S 0 1 N N N 101.674 101.958 -35.947 2.694 0.621 0.262 S1 5LT 12 5LT S2 S2 S 0 1 N N N 104.088 97.806 -32.768 -1.350 2.279 -0.081 S2 5LT 13 5LT O13 O13 O 0 1 N N N 102.345 102.554 -34.736 3.599 -0.513 -0.197 O13 5LT 14 5LT O11 O11 O 0 1 N N N 102.488 102.268 -37.176 3.300 1.825 -0.188 O11 5LT 15 5LT O12 O12 O 0 1 N N N 100.296 102.551 -36.099 2.392 0.366 1.627 O12 5LT 16 5LT O23 O23 O 0 1 N N N 103.959 99.061 -31.943 -2.711 2.234 -0.759 O23 5LT 17 5LT O21 O21 O 0 1 N N N 105.449 97.197 -32.540 -1.425 3.302 0.903 O21 5LT 18 5LT O22 O22 O 0 1 N N N 103.025 96.819 -32.355 -0.382 2.271 -1.121 O22 5LT 19 5LT H1 H1 H 0 1 N N N 101.373 98.620 -37.524 -0.029 -3.812 -1.053 H1 5LT 20 5LT H2 H2 H 0 1 N N N 103.346 100.059 -37.638 0.610 -1.598 -1.931 H2 5LT 21 5LT HO2 HO2 H 0 1 N Y N 105.216 99.397 -36.420 2.362 -3.058 -1.212 HO2 5LT 22 5LT H3 H3 H 0 1 N N N 103.548 100.552 -35.181 0.774 -0.786 1.009 H3 5LT 23 5LT H4 H4 H 0 1 N N N 102.184 99.106 -33.631 -1.137 0.104 -1.203 H4 5LT 24 5LT H5 H5 H 0 1 N N N 101.731 96.762 -34.397 -1.630 -1.563 1.308 H5 5LT 25 5LT H61 H61 H 0 1 N N N 99.754 98.036 -34.377 -3.491 -0.025 0.624 H61 5LT 26 5LT H62 H62 H 0 1 N N N 100.262 99.022 -35.791 -3.488 -0.788 -0.985 H62 5LT 27 5LT O1 O1 O 0 1 N Y N 102.822 97.596 -38.542 0.103 -3.267 0.936 O1 5LT 28 5LT HO1 HO1 H 0 1 N Y N 102.898 98.268 -39.209 -0.468 -3.962 1.291 HO1 5LT 29 5LT HO6 HO6 H 0 1 N Y N 98.704 97.413 -36.331 -5.064 -1.818 0.485 HO6 5LT 30 5LT H13 H13 H 0 1 N N N 103.141 103.000 -35.002 4.467 -0.521 0.230 H13 5LT 31 5LT H23 H23 H 0 1 N N N 104.761 99.203 -31.454 -2.922 3.026 -1.272 H23 5LT 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 5LT C1 O5 SING N N 1 5LT C1 C2 SING N N 2 5LT C2 C3 SING N N 3 5LT C2 O2 SING N N 4 5LT C3 O3 SING N N 5 5LT C3 C4 SING N N 6 5LT O3 S1 SING N N 7 5LT C4 C5 SING N N 8 5LT C4 O4 SING N N 9 5LT O4 S2 SING N N 10 5LT C5 O5 SING N N 11 5LT C5 C6 SING N N 12 5LT C6 O6 SING N N 13 5LT S1 O12 DOUB N N 14 5LT S1 O11 DOUB N N 15 5LT S1 O13 SING N N 16 5LT S2 O22 DOUB N N 17 5LT S2 O21 DOUB N N 18 5LT S2 O23 SING N N 19 5LT C1 H1 SING N N 20 5LT C2 H2 SING N N 21 5LT O2 HO2 SING N N 22 5LT C3 H3 SING N N 23 5LT C4 H4 SING N N 24 5LT C5 H5 SING N N 25 5LT C6 H61 SING N N 26 5LT C6 H62 SING N N 27 5LT C1 O1 SING N N 28 5LT O1 HO1 SING N N 29 5LT O6 HO6 SING N N 30 5LT O13 H13 SING N N 31 5LT O23 H23 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 5LT SMILES ACDLabs 12.01 "C1(OC(C(C(C1O)OS(=O)(=O)O)OS(=O)(=O)O)CO)O" 5LT InChI InChI 1.03 "InChI=1S/C6H12O12S2/c7-1-2-4(17-19(10,11)12)5(18-20(13,14)15)3(8)6(9)16-2/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3-,4-,5-,6+/m1/s1" 5LT InChIKey InChI 1.03 XJBNSSXIWQSGRE-UKFBFLRUSA-N 5LT SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O" 5LT SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O" 5LT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O" 5LT SMILES "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 5LT "SYSTEMATIC NAME" ACDLabs 12.01 "3,4-di-O-sulfo-alpha-D-glucopyranose" 5LT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3-sulfooxy-oxan-4-yl] hydrogen sulfate" # _pdbx_chem_comp_related.comp_id 5LT _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 5LT C1 GLC C1 "Carbohydrate core" 2 5LT C2 GLC C2 "Carbohydrate core" 3 5LT C3 GLC C3 "Carbohydrate core" 4 5LT C4 GLC C4 "Carbohydrate core" 5 5LT C5 GLC C5 "Carbohydrate core" 6 5LT C6 GLC C6 "Carbohydrate core" 7 5LT O1 GLC O1 "Carbohydrate core" 8 5LT O2 GLC O2 "Carbohydrate core" 9 5LT O3 GLC O3 "Carbohydrate core" 10 5LT O4 GLC O4 "Carbohydrate core" 11 5LT O5 GLC O5 "Carbohydrate core" 12 5LT O6 GLC O6 "Carbohydrate core" 13 5LT H1 GLC H1 "Carbohydrate core" 14 5LT H2 GLC H2 "Carbohydrate core" 15 5LT H3 GLC H3 "Carbohydrate core" 16 5LT H4 GLC H4 "Carbohydrate core" 17 5LT H5 GLC H5 "Carbohydrate core" 18 5LT H61 GLC H61 "Carbohydrate core" 19 5LT H62 GLC H62 "Carbohydrate core" 20 5LT HO1 GLC HO1 "Carbohydrate core" 21 5LT HO2 GLC HO2 "Carbohydrate core" 22 5LT 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 5LT "CARBOHYDRATE ISOMER" D PDB ? 5LT "CARBOHYDRATE RING" pyranose PDB ? 5LT "CARBOHYDRATE ANOMER" alpha PDB ? 5LT "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 5LT "Create component" 2015-10-20 RCSB 5LT "Modify atom id" 2020-05-08 RCSB 5LT "Modify component atom id" 2020-07-17 RCSB 5LT "Initial release" 2020-07-29 RCSB ##