data_PDX # _chem_comp.id PDX _chem_comp.name "2,3-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 "2,3-di-O-sulfo-alpha-D-glucose; 2,3-di-O-sulfo-D-glucose; 2,3-di-O-sulfo-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-10-23 _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 PDX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 PDX "2,3-di-O-sulfo-alpha-D-glucose" PDB ? 2 PDX "2,3-di-O-sulfo-D-glucose" PDB ? 3 PDX "2,3-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 PDX C1 C1 C 0 1 N N S 115.053 59.032 28.188 -1.746 -0.565 0.939 C1 PDX 1 PDX C2 C2 C 0 1 N N R 114.546 57.721 28.767 -0.843 0.098 -0.102 C2 PDX 2 PDX C3 C3 C 0 1 N N S 113.222 57.332 28.120 0.603 0.077 0.405 C3 PDX 3 PDX C4 C4 C 0 1 N N R 112.179 58.450 28.199 0.641 0.710 1.800 C4 PDX 4 PDX C5 C5 C 0 1 N N R 112.764 59.715 27.604 -0.373 -0.000 2.698 C5 PDX 5 PDX C6 C6 C 0 1 N N N 111.862 60.899 27.691 -0.318 0.600 4.104 C6 PDX 6 PDX O1 O1 O 0 1 N Y N 115.399 58.809 26.855 -1.308 -1.907 1.160 O1 PDX 7 PDX O2 O2 O 0 1 N N N 115.561 56.724 28.525 -0.929 -0.617 -1.335 O2 PDX 8 PDX O3 O3 O 0 1 N N N 112.704 56.187 28.812 1.435 0.823 -0.485 O3 PDX 9 PDX O4 O4 O 0 1 N N N 110.933 58.066 27.562 1.950 0.569 2.354 O4 PDX 10 PDX O5 O5 O 0 1 N N N 114.035 60.074 28.278 -1.686 0.161 2.164 O5 PDX 11 PDX O6 O6 O 0 1 N N N 112.550 61.996 28.336 -1.263 -0.064 4.944 O6 PDX 12 PDX O1S O1S O 0 1 N N N 111.900 54.073 29.204 -2.005 -0.599 -3.422 O1S PDX 13 PDX O2S O2S O 0 1 N N N 113.389 54.522 27.395 -2.918 0.627 -1.413 O2S PDX 14 PDX O3S O3S O 0 1 N N N 117.387 57.291 30.018 -1.106 1.434 -2.669 O3S PDX 15 PDX O1X O1X O 0 1 N N N 116.881 55.001 29.334 2.949 -0.837 0.191 O1X PDX 16 PDX O2X O2X O 0 1 N N N 115.445 56.080 30.903 3.371 0.653 -1.802 O2X PDX 17 PDX O3X O3X O 0 1 N N N 111.105 55.235 27.251 1.874 -1.153 -1.871 O3X PDX 18 PDX S S S 0 1 N N N 116.287 56.155 29.673 -1.855 0.179 -2.243 S PDX 19 PDX "S'" "S'" S 0 1 N N N 112.295 54.938 28.087 2.528 -0.122 -0.962 "S'" PDX 20 PDX H1 H1 H 0 1 N N N 115.927 59.376 28.760 -2.773 -0.575 0.574 H1 PDX 21 PDX H2 H2 H 0 1 N N N 114.359 57.814 29.847 -1.160 1.129 -0.256 H2 PDX 22 PDX H3 H3 H 0 1 N N N 113.414 57.124 27.057 0.956 -0.952 0.460 H3 PDX 23 PDX H4 H4 H 0 1 N N N 111.930 58.641 29.253 0.388 1.768 1.728 H4 PDX 24 PDX H5 H5 H 0 1 N N N 112.921 59.479 26.541 -0.131 -1.062 2.749 H5 PDX 25 PDX H61 H6C1 H 0 1 N N N 111.560 61.203 26.678 -0.560 1.662 4.055 H61 PDX 26 PDX H62 H6C2 H 0 1 N N N 110.972 60.633 28.280 0.683 0.475 4.514 H62 PDX 27 PDX HO1 HA H 0 1 N Y N 115.443 57.835 26.684 -1.904 -2.291 1.817 HO1 PDX 28 PDX HO4 HB H 0 1 N Y N 110.869 57.079 27.529 1.930 0.979 3.229 HO4 PDX 29 PDX HO6 H6 H 0 1 N Y N 111.886 62.629 28.708 -1.196 0.343 5.818 HO6 PDX 30 PDX H3S H3S H 0 1 N N N 117.855 56.924 30.759 -1.702 1.933 -3.244 H3S PDX 31 PDX "HO'" "HO'" H 0 1 N N N 110.846 54.445 26.792 2.575 -1.748 -2.168 "HO'" PDX 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 PDX C1 C2 SING N N 1 PDX C1 O1 SING N N 2 PDX C1 O5 SING N N 3 PDX C1 H1 SING N N 4 PDX C2 C3 SING N N 5 PDX C2 O2 SING N N 6 PDX C2 H2 SING N N 7 PDX C3 C4 SING N N 8 PDX C3 O3 SING N N 9 PDX C3 H3 SING N N 10 PDX C4 C5 SING N N 11 PDX C4 O4 SING N N 12 PDX C4 H4 SING N N 13 PDX C5 C6 SING N N 14 PDX C5 O5 SING N N 15 PDX C5 H5 SING N N 16 PDX C6 O6 SING N N 17 PDX C6 H61 SING N N 18 PDX C6 H62 SING N N 19 PDX O1 HO1 SING N N 20 PDX O2 S SING N N 21 PDX O3 "S'" SING N N 22 PDX O4 HO4 SING N N 23 PDX O6 HO6 SING N N 24 PDX O1S S DOUB N N 25 PDX O2S S DOUB N N 26 PDX O3S S SING N N 27 PDX O3S H3S SING N N 28 PDX O1X "S'" DOUB N N 29 PDX O2X "S'" DOUB N N 30 PDX O3X "S'" SING N N 31 PDX O3X "HO'" 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 PDX SMILES ACDLabs 10.04 "O=S(=O)(O)OC1C(O)C(OC(O)C1OS(=O)(=O)O)CO" PDX SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O" PDX SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O" PDX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OS(=O)(=O)O)OS(=O)(=O)O)O)O" PDX SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O)(=O)O)O)O" PDX InChI InChI 1.03 "InChI=1S/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)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" PDX InChIKey InChI 1.03 ORUZACWROKWTRH-DVKNGEFBSA-N # # 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 PDX "SYSTEMATIC NAME" ACDLabs 10.04 "2,3-di-O-sulfo-alpha-D-glucopyranose" PDX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxy-oxan-3-yl] hydrogen sulfate" PDX "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 "DGlcp[2S,3S]a" PDX "COMMON NAME" GMML 1.0 2-sulfo-3-sulfo-a-D-glucopyranose PDX "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Glcp2SO33SO3 # _pdbx_chem_comp_related.comp_id PDX _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 PDX C1 GLC C1 "Carbohydrate core" 2 PDX C2 GLC C2 "Carbohydrate core" 3 PDX C3 GLC C3 "Carbohydrate core" 4 PDX C4 GLC C4 "Carbohydrate core" 5 PDX C5 GLC C5 "Carbohydrate core" 6 PDX C6 GLC C6 "Carbohydrate core" 7 PDX O1 GLC O1 "Carbohydrate core" 8 PDX O2 GLC O2 "Carbohydrate core" 9 PDX O3 GLC O3 "Carbohydrate core" 10 PDX O4 GLC O4 "Carbohydrate core" 11 PDX O5 GLC O5 "Carbohydrate core" 12 PDX O6 GLC O6 "Carbohydrate core" 13 PDX H1 GLC H1 "Carbohydrate core" 14 PDX H2 GLC H2 "Carbohydrate core" 15 PDX H3 GLC H3 "Carbohydrate core" 16 PDX H4 GLC H4 "Carbohydrate core" 17 PDX H5 GLC H5 "Carbohydrate core" 18 PDX HO6 GLC HO6 "Carbohydrate core" 19 PDX H61 GLC H61 "Carbohydrate core" 20 PDX H62 GLC H62 "Carbohydrate core" 21 PDX HO1 GLC HO1 "Carbohydrate core" 22 PDX HO4 GLC HO4 "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 PDX "CARBOHYDRATE ISOMER" D PDB ? PDX "CARBOHYDRATE RING" pyranose PDB ? PDX "CARBOHYDRATE ANOMER" alpha PDB ? PDX "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 PDX "Create component" 2002-10-23 EBI PDX "Modify descriptor" 2011-06-04 RCSB PDX "Other modification" 2020-07-03 RCSB PDX "Modify parent residue" 2020-07-17 RCSB PDX "Modify name" 2020-07-17 RCSB PDX "Modify synonyms" 2020-07-17 RCSB PDX "Modify internal type" 2020-07-17 RCSB PDX "Modify linking type" 2020-07-17 RCSB PDX "Modify atom id" 2020-07-17 RCSB PDX "Modify component atom id" 2020-07-17 RCSB PDX "Modify leaving atom flag" 2020-07-17 RCSB ##