data_IDS # _chem_comp.id IDS _chem_comp.name "2-O-sulfo-alpha-L-idopyranuronic acid" _chem_comp.type "L-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H10 O10 S" _chem_comp.mon_nstd_parent_comp_id IDR _chem_comp.pdbx_synonyms "O2-SULFO-GLUCURONIC ACID; 2-O-sulfo-alpha-L-iduronic acid; 2-O-sulfo-L-iduronic acid; 2-O-sulfo-iduronic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 2SI _chem_comp.formula_weight 274.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IDS _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 1HPN _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 IDS "O2-SULFO-GLUCURONIC ACID" PDB ? 2 IDS "2-O-sulfo-alpha-L-iduronic acid" PDB ? 3 IDS "2-O-sulfo-L-iduronic acid" PDB ? 4 IDS "2-O-sulfo-iduronic acid" 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 IDS C1 C1 C 0 1 N N R 3.852 7.326 3.531 0.903 -1.234 -0.163 C1 IDS 1 IDS C2 C2 C 0 1 N N R 2.564 8.116 3.819 0.687 0.000 0.713 C2 IDS 2 IDS C3 C3 C 0 1 N N S 1.332 7.273 3.483 0.869 1.258 -0.140 C3 IDS 3 IDS C4 C4 C 0 1 N N S 1.369 6.816 2.015 -0.050 1.158 -1.362 C4 IDS 4 IDS C5 C5 C 0 1 N N R 2.813 6.850 1.478 0.220 -0.163 -2.083 C5 IDS 5 IDS C6 C6 C 0 1 N N N 3.017 6.047 0.198 -0.656 -0.256 -3.305 C6 IDS 6 IDS O1 O1 O 0 1 N Y N 4.873 8.249 3.285 2.215 -1.193 -0.727 O1 IDS 7 IDS O2 O2 O 0 1 N N N 2.529 8.427 5.198 -0.634 -0.021 1.256 O2 IDS 8 IDS O3 O3 O 0 1 N N N 0.162 8.032 3.697 2.228 1.358 -0.570 O3 IDS 9 IDS O4 O4 O 0 1 N N N 0.902 5.475 1.965 -1.415 1.202 -0.940 O4 IDS 10 IDS O5 O5 O 0 1 N N N 3.691 6.405 2.491 -0.063 -1.256 -1.211 O5 IDS 11 IDS O6A O61 O 0 1 N N N 2.181 6.060 -0.676 -1.444 -1.165 -3.415 O6A IDS 12 IDS O6B O62 O 0 1 N N N 4.017 5.390 0.014 -0.563 0.672 -4.270 O6B IDS 13 IDS S S S 0 1 N N N 2.866 9.785 5.893 -0.487 -0.148 2.766 S IDS 14 IDS O1S O1S O 0 1 N N N 2.940 9.455 7.289 -1.810 -0.237 3.276 O1S IDS 15 IDS O2S O2S O 0 1 N N N 4.117 10.243 5.371 0.541 -1.106 2.974 O2S IDS 16 IDS O3S O3S O 0 1 N N N 1.770 10.658 5.587 0.067 1.171 3.282 O3S IDS 17 IDS H1 H1 H 0 1 N N N 4.125 6.715 4.421 0.798 -2.133 0.444 H1 IDS 18 IDS H2 H2 H 0 1 N N N 2.525 9.063 3.227 1.415 0.002 1.525 H2 IDS 19 IDS H3 H3 H 0 1 N N N 1.292 6.395 4.171 0.605 2.139 0.444 H3 IDS 20 IDS H4 H4 H 0 1 N N N 0.760 7.469 1.342 0.149 1.990 -2.038 H4 IDS 21 IDS H5 H5 H 0 1 N N N 3.118 7.887 1.197 1.267 -0.203 -2.385 H5 IDS 22 IDS HO1 HO1 H 0 1 N Y N 5.668 7.761 3.107 2.311 -1.988 -1.269 HO1 IDS 23 IDS HO3 HO3 H 0 1 N Y N 0.033 8.140 4.624 2.292 2.156 -1.113 HO3 IDS 24 IDS HO4 HO4 H 0 1 N Y N 0.924 5.192 1.058 -1.956 1.129 -1.738 HO4 IDS 25 IDS HO6B HO6 H 0 0 N N N 4.144 4.889 -0.783 -1.126 0.613 -5.053 HO6B IDS 26 IDS HOS3 HOS3 H 0 0 N N N 1.974 11.483 6.009 0.156 1.081 4.241 HOS3 IDS 27 # # 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 IDS C1 C2 SING N N 1 IDS C1 O1 SING N N 2 IDS C1 O5 SING N N 3 IDS C1 H1 SING N N 4 IDS C2 C3 SING N N 5 IDS C2 O2 SING N N 6 IDS C2 H2 SING N N 7 IDS C3 C4 SING N N 8 IDS C3 O3 SING N N 9 IDS C3 H3 SING N N 10 IDS C4 C5 SING N N 11 IDS C4 O4 SING N N 12 IDS C4 H4 SING N N 13 IDS C5 C6 SING N N 14 IDS C5 O5 SING N N 15 IDS C5 H5 SING N N 16 IDS C6 O6A DOUB N N 17 IDS C6 O6B SING N N 18 IDS O1 HO1 SING N N 19 IDS O2 S SING N N 20 IDS O3 HO3 SING N N 21 IDS O4 HO4 SING N N 22 IDS O6B HO6B SING N N 23 IDS S O1S DOUB N N 24 IDS S O2S DOUB N N 25 IDS S O3S SING N N 26 IDS O3S HOS3 SING N N 27 # # 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 IDS SMILES ACDLabs 10.04 "O=S(=O)(OC1C(O)C(O)C(OC1O)C(=O)O)O" IDS SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O" IDS SMILES CACTVS 3.341 "O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O" IDS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O" IDS SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O" IDS InChI InChI 1.03 "InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1" IDS InChIKey InChI 1.03 COJBCAMFZDFGFK-VCSGLWQLSA-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 IDS "SYSTEMATIC NAME" ACDLabs 10.04 "2-O-sulfo-alpha-L-idopyranuronic acid" IDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxy-oxane-2-carboxylic acid" IDS "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-IdopA2SO3 # _pdbx_chem_comp_related.comp_id IDS _pdbx_chem_comp_related.related_comp_id IDR _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 IDS C1 IDR C1 "Carbohydrate core" 2 IDS C2 IDR C2 "Carbohydrate core" 3 IDS C3 IDR C3 "Carbohydrate core" 4 IDS C4 IDR C4 "Carbohydrate core" 5 IDS C5 IDR C5 "Carbohydrate core" 6 IDS C6 IDR C6 "Carbohydrate core" 7 IDS O1 IDR O1 "Carbohydrate core" 8 IDS O2 IDR O2 "Carbohydrate core" 9 IDS O3 IDR O3 "Carbohydrate core" 10 IDS O4 IDR O4 "Carbohydrate core" 11 IDS O5 IDR O5 "Carbohydrate core" 12 IDS O6A IDR O6A "Carbohydrate core" 13 IDS O6B IDR O6B "Carbohydrate core" 14 IDS H1 IDR H1 "Carbohydrate core" 15 IDS H2 IDR H2 "Carbohydrate core" 16 IDS H3 IDR H3 "Carbohydrate core" 17 IDS H4 IDR H4 "Carbohydrate core" 18 IDS H5 IDR H5 "Carbohydrate core" 19 IDS HO1 IDR HO1 "Carbohydrate core" 20 IDS HO3 IDR HO3 "Carbohydrate core" 21 IDS HO4 IDR HO4 "Carbohydrate core" 22 IDS HO6B IDR HO6B "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 IDS "CARBOHYDRATE ISOMER" L PDB ? IDS "CARBOHYDRATE RING" pyranose PDB ? IDS "CARBOHYDRATE ANOMER" alpha PDB ? IDS "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 IDS "Modify name" 2011-04-18 RCSB IDS "Modify descriptor" 2011-06-04 RCSB IDS "Other modification" 2020-07-03 RCSB IDS "Modify parent residue" 2020-07-17 RCSB IDS "Modify synonyms" 2020-07-17 RCSB IDS "Modify linking type" 2020-07-17 RCSB IDS "Modify atom id" 2020-07-17 RCSB IDS "Modify component atom id" 2020-07-17 RCSB IDS "Modify leaving atom flag" 2020-07-17 RCSB ##