data_IDU # _chem_comp.id IDU _chem_comp.name "2-O-sulfo-beta-L-altropyranuronic acid" _chem_comp.type "L-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H10 O10 S" _chem_comp.mon_nstd_parent_comp_id 3MK _chem_comp.pdbx_synonyms "2-O-sulfo-beta-L-altruronic acid; 2-O-sulfo-L-altruronic acid; 2-O-sulfo-altruronic 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 ? _chem_comp.formula_weight 274.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IDU _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 1FQ9 _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 IDU "2-O-sulfo-beta-L-altruronic acid" PDB ? 2 IDU "2-O-sulfo-L-altruronic acid" PDB ? 3 IDU "2-O-sulfo-altruronic 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 IDU O4 O1 O 0 1 N N N 75.248 20.746 97.229 2.622 -1.811 0.863 O4 IDU 1 IDU C1 C1 C 0 1 N N S 72.279 18.240 96.784 -0.058 0.415 -1.440 C1 IDU 2 IDU C2 C2 C 0 1 N N R 72.830 19.354 95.858 -0.665 -0.679 -0.558 C2 IDU 3 IDU C3 C3 C 0 1 N N S 74.332 19.161 95.582 0.433 -1.669 -0.159 C3 IDU 4 IDU C4 C4 C 0 1 N N R 75.112 19.348 96.886 1.559 -0.909 0.550 C4 IDU 5 IDU C5 C5 C 0 1 N N R 74.397 18.609 98.041 2.079 0.194 -0.375 C5 IDU 6 IDU C6 C6 C 0 1 N N N 75.279 17.508 98.595 3.146 0.985 0.337 C6 IDU 7 IDU O2 O2 O 0 1 N N N 72.130 19.379 94.635 -1.226 -0.089 0.616 O2 IDU 8 IDU O3 O3 O 0 1 N N N 74.772 20.060 94.623 0.950 -2.307 -1.328 O3 IDU 9 IDU O5 O5 O 0 1 N N N 72.976 18.382 98.036 1.002 1.062 -0.733 O5 IDU 10 IDU O61 O61 O 0 1 N N N 75.561 16.537 97.871 2.961 2.150 0.599 O61 IDU 11 IDU O6 O62 O 0 1 N N N 75.791 17.722 99.714 4.302 0.395 0.681 O6 IDU 12 IDU S S S 0 1 N N N 71.964 20.971 93.893 -2.716 0.203 0.511 S IDU 13 IDU O1S O1S O 0 1 N N N 72.890 21.048 92.810 -3.059 0.958 1.665 O1S IDU 14 IDU O2S O2S O 0 1 N N N 72.260 21.983 94.867 -2.942 0.662 -0.815 O2S IDU 15 IDU O3S O3S O 0 1 N N N 70.607 21.050 93.419 -3.445 -1.127 0.635 O3S IDU 16 IDU O1 O4 O 0 1 N Y N 72.525 16.961 96.152 -1.065 1.374 -1.771 O1 IDU 17 IDU HO4 HO1 H 0 1 N Y N 75.735 20.827 98.040 3.370 -1.396 1.314 HO4 IDU 18 IDU H1 H1 H 0 1 N N N 71.196 18.311 96.961 0.334 -0.031 -2.354 H1 IDU 19 IDU H2 H2 H 0 1 N N N 72.687 20.312 96.379 -1.444 -1.203 -1.112 H2 IDU 20 IDU H3 H3 H 0 1 N N N 74.501 18.144 95.197 0.020 -2.420 0.515 H3 IDU 21 IDU H4 H4 H 0 1 N N N 76.117 18.928 96.734 1.176 -0.465 1.469 H4 IDU 22 IDU H5 H5 H 0 1 N N N 74.286 19.404 98.794 2.500 -0.254 -1.275 H5 IDU 23 IDU HO3 HO3 H 0 1 N Y N 74.042 20.319 94.072 1.651 -2.949 -1.149 HO3 IDU 24 IDU HO6 H8 H 0 1 N Y N 76.416 17.035 99.913 4.956 0.943 1.136 HO6 IDU 25 IDU H9 H9 H 0 1 N N N 70.606 21.138 92.473 -4.408 -1.054 0.581 H9 IDU 26 IDU HO1 H10 H 0 1 N Y N 72.193 16.264 96.706 -0.751 2.098 -2.329 HO1 IDU 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 IDU O4 C4 SING N N 1 IDU O4 HO4 SING N N 2 IDU C1 C2 SING N N 3 IDU C1 O5 SING N N 4 IDU C1 O1 SING N N 5 IDU C1 H1 SING N N 6 IDU C2 C3 SING N N 7 IDU C2 O2 SING N N 8 IDU C2 H2 SING N N 9 IDU C3 C4 SING N N 10 IDU C3 O3 SING N N 11 IDU C3 H3 SING N N 12 IDU C4 C5 SING N N 13 IDU C4 H4 SING N N 14 IDU C5 C6 SING N N 15 IDU C5 O5 SING N N 16 IDU C5 H5 SING N N 17 IDU C6 O61 DOUB N N 18 IDU C6 O6 SING N N 19 IDU O2 S SING N N 20 IDU O3 HO3 SING N N 21 IDU S O1S DOUB N N 22 IDU S O2S DOUB N N 23 IDU S O3S SING N N 24 IDU O6 HO6 SING N N 25 IDU O3S H9 SING N N 26 IDU O1 HO1 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 IDU SMILES ACDLabs 12.01 "O=C(O)C1OC(O)C(OS(=O)(=O)O)C(O)C1O" IDU SMILES_CANONICAL CACTVS 3.370 "O[C@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O" IDU SMILES CACTVS 3.370 "O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O" IDU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[C@@H]1([C@H]([C@@H](O[C@@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O" IDU SMILES "OpenEye OEToolkits" 1.7.0 "C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O" IDU 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+/m1/s1" IDU InChIKey InChI 1.03 COJBCAMFZDFGFK-TVSWGBMESA-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 IDU "SYSTEMATIC NAME" ACDLabs 12.01 "2-O-sulfo-beta-L-altropyranuronic acid" IDU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,3R,4S,5R,6S)-3,4,6-trihydroxy-5-sulfooxy-oxane-2-carboxylic acid" # _pdbx_chem_comp_related.comp_id IDU _pdbx_chem_comp_related.related_comp_id 3MK _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 IDU C1 3MK C1 "Carbohydrate core" 2 IDU C2 3MK C2 "Carbohydrate core" 3 IDU C3 3MK C3 "Carbohydrate core" 4 IDU C4 3MK C4 "Carbohydrate core" 5 IDU C5 3MK C5 "Carbohydrate core" 6 IDU C6 3MK C6 "Carbohydrate core" 7 IDU O4 3MK O4 "Carbohydrate core" 8 IDU O2 3MK O2 "Carbohydrate core" 9 IDU O3 3MK O3 "Carbohydrate core" 10 IDU O1 3MK O1 "Carbohydrate core" 11 IDU O5 3MK O5 "Carbohydrate core" 12 IDU O6 3MK O6 "Carbohydrate core" 13 IDU H1 3MK H1 "Carbohydrate core" 14 IDU HO1 3MK HO1 "Carbohydrate core" 15 IDU H2 3MK H2 "Carbohydrate core" 16 IDU H3 3MK H3 "Carbohydrate core" 17 IDU H4 3MK H4 "Carbohydrate core" 18 IDU H5 3MK H5 "Carbohydrate core" 19 IDU HO6 3MK HO6 "Carbohydrate core" 20 IDU HO4 3MK HO4 "Carbohydrate core" 21 IDU HO3 3MK HO3 "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 IDU "CARBOHYDRATE ISOMER" L PDB ? IDU "CARBOHYDRATE RING" pyranose PDB ? IDU "CARBOHYDRATE ANOMER" beta PDB ? IDU "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 IDU "Create component" 1999-07-08 RCSB IDU "Modify descriptor" 2011-06-04 RCSB IDU "Other modification" 2020-07-03 RCSB IDU "Modify parent residue" 2020-07-17 RCSB IDU "Modify synonyms" 2020-07-17 RCSB IDU "Modify linking type" 2020-07-17 RCSB IDU "Modify atom id" 2020-07-17 RCSB IDU "Modify component atom id" 2020-07-17 RCSB IDU "Modify leaving atom flag" 2020-07-17 RCSB ##