data_IDR # _chem_comp.id IDR _chem_comp.name "alpha-L-idopyranuronic acid" _chem_comp.type "L-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H10 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "alpha-L-iduronic acid; L-iduronic acid; iduronic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-12-12 _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 194.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IDR _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 1HM2 _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 IDR "alpha-L-iduronic acid" PDB ? 2 IDR "L-iduronic acid" PDB ? 3 IDR "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 IDR C1 C1 C 0 1 N N R 28.213 27.720 47.496 1.030 -0.832 1.240 C1 IDR 1 IDR C2 C2 C 0 1 N N R 27.839 27.042 48.823 -0.227 -0.371 1.979 C2 IDR 2 IDR C3 C3 C 0 1 N N S 27.031 27.922 49.777 -0.728 0.932 1.352 C3 IDR 3 IDR C4 C4 C 0 1 N N S 26.024 28.918 49.133 -0.902 0.715 -0.155 C4 IDR 4 IDR C5 C5 C 0 1 N N R 26.670 29.628 47.962 0.406 0.172 -0.734 C5 IDR 5 IDR C6 C6 C 0 1 N N N 25.690 30.611 47.344 0.254 -0.013 -2.222 C6 IDR 6 IDR O1 O1 O 0 1 N Y N 29.505 28.399 47.628 2.030 0.185 1.324 O1 IDR 7 IDR O2 O2 O 0 1 N N N 26.977 25.929 48.324 -1.241 -1.373 1.873 O2 IDR 8 IDR O3 O3 O 0 1 N N N 27.965 28.631 50.704 0.222 1.975 1.579 O3 IDR 9 IDR O4 O4 O 0 1 N N N 24.735 28.322 48.834 -1.953 -0.224 -0.386 O4 IDR 10 IDR O5 O5 O 0 1 N N N 27.095 28.601 46.966 0.719 -1.080 -0.129 O5 IDR 11 IDR O6A O6A O 0 1 N N N 26.075 31.112 46.265 0.400 -1.108 -2.712 O6A IDR 12 IDR O6B O6B O 0 1 N N N 24.644 30.794 48.017 -0.042 1.037 -3.003 O6B IDR 13 IDR H1 H1 H 0 1 N N N 28.340 26.938 46.710 1.404 -1.747 1.698 H1 IDR 14 IDR H2 H2 H 0 1 N N N 28.736 26.759 49.420 0.009 -0.202 3.030 H2 IDR 15 IDR H3 H3 H 0 1 N N N 26.366 27.214 50.325 -1.685 1.208 1.794 H3 IDR 16 IDR H4 H4 H 0 1 N N N 25.775 29.697 49.890 -1.148 1.662 -0.634 H4 IDR 17 IDR H5 H5 H 0 1 N N N 27.560 30.205 48.302 1.210 0.881 -0.538 H5 IDR 18 IDR HO1 HO1 H 0 1 N Y N 29.736 28.818 46.807 2.804 -0.144 0.848 HO1 IDR 19 IDR HO2 HO2 H 0 1 N Y N 26.745 25.509 49.144 -0.885 -2.175 2.279 HO2 IDR 20 IDR HO3 HO3 H 0 1 N Y N 27.462 29.177 51.296 0.300 2.077 2.538 HO3 IDR 21 IDR HO4 HO4 H 0 1 N Y N 24.120 28.930 48.440 -2.023 -0.335 -1.344 HO4 IDR 22 IDR HO6B HOB H 0 0 N N N 24.031 31.408 47.630 -0.140 0.917 -3.958 HO6B IDR 23 # # 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 IDR C1 C2 SING N N 1 IDR C1 O1 SING N N 2 IDR C1 O5 SING N N 3 IDR C1 H1 SING N N 4 IDR C2 C3 SING N N 5 IDR C2 O2 SING N N 6 IDR C2 H2 SING N N 7 IDR C3 C4 SING N N 8 IDR C3 O3 SING N N 9 IDR C3 H3 SING N N 10 IDR C4 C5 SING N N 11 IDR C4 O4 SING N N 12 IDR C4 H4 SING N N 13 IDR C5 C6 SING N N 14 IDR C5 O5 SING N N 15 IDR C5 H5 SING N N 16 IDR C6 O6A DOUB N N 17 IDR C6 O6B SING N N 18 IDR O1 HO1 SING N N 19 IDR O2 HO2 SING N N 20 IDR O3 HO3 SING N N 21 IDR O4 HO4 SING N N 22 IDR O6B HO6B SING N N 23 # # 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 IDR SMILES ACDLabs 10.04 "O=C(O)C1OC(O)C(O)C(O)C1O" IDR SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" IDR SMILES CACTVS 3.341 "O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O" IDR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O" IDR SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C(OC(C1O)O)C(=O)O)O)O" IDR InChI InChI 1.03 "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6+/m0/s1" IDR InChIKey InChI 1.03 AEMOLEFTQBMNLQ-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 IDR "SYSTEMATIC NAME" ACDLabs 10.04 "alpha-L-idopyranuronic acid" IDR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid" IDR "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LIdopAa IDR "COMMON NAME" GMML 1.0 "a-L-idopyranuronic acid" IDR "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-IdopA IDR "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 IdoA # # 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 IDR "CARBOHYDRATE ISOMER" L PDB ? IDR "CARBOHYDRATE RING" pyranose PDB ? IDR "CARBOHYDRATE ANOMER" alpha PDB ? IDR "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 IDR "Create component" 2000-12-12 RCSB IDR "Modify descriptor" 2011-06-04 RCSB IDR "Other modification" 2019-08-12 RCSB IDR "Other modification" 2019-12-19 RCSB IDR "Other modification" 2020-07-03 RCSB IDR "Modify name" 2020-07-17 RCSB IDR "Modify synonyms" 2020-07-17 RCSB IDR "Modify atom id" 2020-07-17 RCSB IDR "Modify component atom id" 2020-07-17 RCSB ##