data_REL # _chem_comp.id REL _chem_comp.name "D-glucuronic acid" _chem_comp.type D-SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H10 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "D-Glucuronate; alpha-D-glucofuranuronic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-26 _chem_comp.pdbx_modified_date 2020-06-24 _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 REL _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 3HK9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 REL O6A O6A O 0 1 N N N 53.841 18.582 71.069 -3.730 -0.377 -0.566 O6A REL 1 REL C6 C6 C 0 1 N N N 54.000 18.917 72.279 -2.836 0.173 0.033 C6 REL 2 REL O6B O6B O 0 1 N N N 55.088 19.193 72.814 -2.980 1.446 0.434 O6B REL 3 REL C5 C5 C 0 1 N N S 52.731 18.968 73.134 -1.561 -0.573 0.335 C5 REL 4 REL O5 O5 O 0 1 N N N 53.081 18.591 74.472 -1.696 -1.933 -0.081 O5 REL 5 REL C4 C4 C 0 1 N N S 52.072 20.379 73.167 -0.399 0.078 -0.417 C4 REL 6 REL O4 O4 O 0 1 N N N 51.712 20.697 71.806 -0.265 1.439 -0.001 O4 REL 7 REL C3 C3 C 0 1 N N S 50.800 20.488 74.057 0.895 -0.679 -0.111 C3 REL 8 REL O3 O3 O 0 1 N N N 50.098 21.729 73.834 1.091 -0.733 1.304 O3 REL 9 REL C2 C2 C 0 1 N N R 51.160 20.352 75.555 2.075 0.045 -0.762 C2 REL 10 REL O2 O2 O 0 1 N N N 51.165 21.607 76.220 2.096 1.407 -0.330 O2 REL 11 REL C1 C1 C 0 1 N N N 50.195 19.388 76.258 3.362 -0.629 -0.359 C1 REL 12 REL O1 O1 O 0 1 N N N 50.555 18.712 77.226 4.208 -0.008 0.237 O1 REL 13 REL HO6B HOB H 0 1 N N N 55.785 19.114 72.174 -3.816 1.881 0.221 HOB REL 14 REL H5 H5 H 0 1 N N N 52.001 18.256 72.722 -1.365 -0.538 1.406 H5 REL 15 REL HO5 HO5 H 0 1 N N N 52.306 18.616 75.021 -1.872 -2.040 -1.026 HO5 REL 16 REL H4 H4 H 0 1 N N N 52.816 21.101 73.535 -0.595 0.044 -1.489 H4 REL 17 REL HO4 HO4 H 0 1 N N N 51.304 21.555 71.778 -0.089 1.546 0.944 HO4 REL 18 REL H3 H3 H 0 1 N N N 50.138 19.650 73.795 0.826 -1.691 -0.507 H3 REL 19 REL HO3 HO3 H 0 1 N N N 49.329 21.763 74.391 1.161 0.134 1.725 HO3 REL 20 REL H2 H2 H 0 1 N N N 52.167 19.913 75.612 1.970 0.009 -1.846 H2 REL 21 REL HO2 HO2 H 0 1 N N N 51.390 21.481 77.134 2.188 1.515 0.627 HO2 REL 22 REL H1 H1 H 0 1 N N N 49.180 19.299 75.899 3.526 -1.669 -0.603 H1 REL 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 REL O6A C6 DOUB N N 1 REL O4 C4 SING N N 2 REL C6 O6B SING N N 3 REL C6 C5 SING N N 4 REL C5 C4 SING N N 5 REL C5 O5 SING N N 6 REL C4 C3 SING N N 7 REL O3 C3 SING N N 8 REL C3 C2 SING N N 9 REL C2 O2 SING N N 10 REL C2 C1 SING N N 11 REL C1 O1 DOUB N N 12 REL O6B HO6B SING N N 13 REL C5 H5 SING N N 14 REL O5 HO5 SING N N 15 REL C4 H4 SING N N 16 REL O4 HO4 SING N N 17 REL C3 H3 SING N N 18 REL O3 HO3 SING N N 19 REL C2 H2 SING N N 20 REL O2 HO2 SING N N 21 REL C1 H1 SING N N 22 # # 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 REL SMILES ACDLabs 12.01 "O=C(O)C(O)C(O)C(O)C(O)C=O" REL InChI InChI 1.03 "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1" REL InChIKey InChI 1.03 IAJILQKETJEXLJ-QTBDOELSSA-N REL SMILES_CANONICAL CACTVS 3.385 "O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" REL SMILES CACTVS 3.385 "O[CH](C=O)[CH](O)[CH](O)[CH](O)C(O)=O" REL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O" REL SMILES "OpenEye OEToolkits" 1.7.6 "C(=O)C(C(C(C(C(=O)O)O)O)O)O" # # 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 REL "SYSTEMATIC NAME" ACDLabs 12.01 "D-glucuronic acid" REL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4S,5R)-2,3,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site REL "Create component" 2009-05-26 RCSB REL "Modify descriptor" 2011-06-04 RCSB REL "Modify atom id" 2013-10-07 RCSB REL "Modify synonyms" 2020-05-27 PDBE REL "Modify atom id" 2020-06-24 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 REL D-Glucuronate ? ? 2 REL "alpha-D-glucofuranuronic acid" ? ? ##