data_GCU # _chem_comp.id GCU _chem_comp.name "alpha-D-glucopyranuronic acid" _chem_comp.type "D-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-D-glucuronic acid; D-glucuronic acid; glucuronic 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 194.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GCU _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 1DBO _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 GCU "alpha-D-glucuronic acid" PDB ? 2 GCU "D-glucuronic acid" PDB ? 3 GCU "glucuronic 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 GCU C1 C1 C 0 1 N N S 39.729 20.518 29.321 1.509 -0.087 -1.086 C1 GCU 1 GCU C2 C2 C 0 1 N N R 39.080 20.336 30.727 0.272 -0.527 -1.873 C2 GCU 2 GCU C3 C3 C 0 1 N N S 40.146 20.692 31.763 -0.970 0.115 -1.253 C3 GCU 3 GCU C4 C4 C 0 1 N N S 41.360 19.767 31.557 -0.999 -0.216 0.242 C4 GCU 4 GCU C5 C5 C 0 1 N N S 41.946 19.940 30.133 0.332 0.199 0.871 C5 GCU 5 GCU C6 C6 C 0 1 N N N 43.143 19.019 29.872 0.300 -0.093 2.349 C6 GCU 6 GCU O1 O1 O 0 1 N Y N 40.076 21.907 29.105 1.609 1.337 -1.116 O1 GCU 7 GCU O2 O2 O 0 1 N N N 37.968 21.229 30.860 0.399 -0.109 -3.234 O2 GCU 8 GCU O3 O3 O 0 1 N N N 39.649 20.463 33.087 -2.146 -0.400 -1.881 O3 GCU 9 GCU O4 O4 O 0 1 N N N 42.393 20.112 32.486 -2.067 0.493 0.871 O4 GCU 10 GCU O5 O5 O 0 1 N N N 40.885 19.632 29.179 1.400 -0.526 0.266 O5 GCU 11 GCU O6A O6A O 0 1 N N N 44.364 19.572 30.019 1.110 -0.848 2.832 O6A GCU 12 GCU O6B O6B O 0 1 N N N 43.020 17.856 29.565 -0.627 0.483 3.128 O6B GCU 13 GCU H1 H1 H 0 1 N N N 38.992 20.233 28.533 2.400 -0.523 -1.538 H1 GCU 14 GCU H2 H2 H 0 1 N N N 38.717 19.290 30.867 0.181 -1.612 -1.832 H2 GCU 15 GCU H3 H3 H 0 1 N N N 40.422 21.765 31.641 -0.929 1.196 -1.387 H3 GCU 16 GCU H4 H4 H 0 1 N N N 41.016 18.716 31.707 -1.146 -1.288 0.375 H4 GCU 17 GCU H5 H5 H 0 1 N N N 42.313 20.987 30.025 0.487 1.267 0.717 H5 GCU 18 GCU HO1 HO1 H 0 1 N Y N 40.471 22.017 28.248 2.400 1.572 -0.612 HO1 GCU 19 GCU HO2 HO2 H 0 1 N Y N 37.572 21.118 31.716 1.192 -0.536 -3.585 HO2 GCU 20 GCU HO3 HO3 H 0 1 N Y N 40.311 20.684 33.730 -2.086 -0.169 -2.818 HO3 GCU 21 GCU HO4 HO4 H 0 1 N Y N 43.141 19.541 32.358 -2.044 0.260 1.809 HO4 GCU 22 GCU HO6B HOB H 0 0 N N N 43.761 17.285 29.403 -0.648 0.295 4.076 HO6B GCU 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 GCU C1 C2 SING N N 1 GCU C1 O1 SING N N 2 GCU C1 O5 SING N N 3 GCU C1 H1 SING N N 4 GCU C2 C3 SING N N 5 GCU C2 O2 SING N N 6 GCU C2 H2 SING N N 7 GCU C3 C4 SING N N 8 GCU C3 O3 SING N N 9 GCU C3 H3 SING N N 10 GCU C4 C5 SING N N 11 GCU C4 O4 SING N N 12 GCU C4 H4 SING N N 13 GCU C5 C6 SING N N 14 GCU C5 O5 SING N N 15 GCU C5 H5 SING N N 16 GCU C6 O6A DOUB N N 17 GCU C6 O6B SING N N 18 GCU O1 HO1 SING N N 19 GCU O2 HO2 SING N N 20 GCU O3 HO3 SING N N 21 GCU O4 HO4 SING N N 22 GCU 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 GCU SMILES ACDLabs 10.04 "O=C(O)C1OC(O)C(O)C(O)C1O" GCU SMILES_CANONICAL CACTVS 3.341 "O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" GCU SMILES CACTVS 3.341 "O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O" GCU 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" GCU SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C(OC(C1O)O)C(=O)O)O)O" GCU 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" GCU InChIKey InChI 1.03 AEMOLEFTQBMNLQ-WAXACMCWSA-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 GCU "SYSTEMATIC NAME" ACDLabs 10.04 "alpha-D-glucopyranuronic acid" GCU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid" GCU "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpAa GCU "COMMON NAME" GMML 1.0 "a-D-glucopyranuronic acid" GCU "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-GlcpA GCU "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GlcA # # 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 GCU "CARBOHYDRATE ISOMER" D PDB ? GCU "CARBOHYDRATE RING" pyranose PDB ? GCU "CARBOHYDRATE ANOMER" alpha PDB ? GCU "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 GCU "Create component" 1999-07-08 RCSB GCU "Modify descriptor" 2011-06-04 RCSB GCU "Other modification" 2019-08-12 RCSB GCU "Other modification" 2019-12-19 RCSB GCU "Other modification" 2020-07-03 RCSB GCU "Modify name" 2020-07-17 RCSB GCU "Modify synonyms" 2020-07-17 RCSB GCU "Modify atom id" 2020-07-17 RCSB GCU "Modify component atom id" 2020-07-17 RCSB ##