data_LGU # _chem_comp.id LGU _chem_comp.name "alpha-L-gulopyranuronic 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-guluronic acid; L-guluronic acid; guluronic acid; ALPHA-L-GULURONATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-12-18 _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 LGU _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 1J1N _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 LGU "alpha-L-guluronic acid" PDB ? 2 LGU "L-guluronic acid" PDB ? 3 LGU "guluronic acid" PDB ? 4 LGU ALPHA-L-GULURONATE 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 LGU C1 C1 C 0 1 N N R -31.418 21.217 10.217 -1.185 1.216 0.417 C1 LGU 1 LGU C2 C2 C 0 1 N N S -31.138 19.765 10.636 -1.774 -0.158 0.746 C2 LGU 2 LGU O2 O2 O 0 1 N N N -32.292 18.975 10.396 -3.192 -0.125 0.569 O2 LGU 3 LGU C3 C3 C 0 1 N N S -29.958 19.183 9.855 -1.165 -1.204 -0.193 C3 LGU 4 LGU O3 O3 O 0 1 N N N -30.322 18.981 8.492 -1.525 -0.902 -1.543 O3 LGU 5 LGU C4 C4 C 0 1 N N S -28.758 20.120 9.934 0.359 -1.176 -0.050 C4 LGU 6 LGU O4 O4 O 0 1 N N N -28.252 20.155 11.280 0.721 -1.542 1.283 O4 LGU 7 LGU C5 C5 C 0 1 N N R -29.129 21.536 9.509 0.866 0.237 -0.348 C5 LGU 8 LGU O5 O5 O 0 1 N N N -30.226 22.020 10.319 0.238 1.164 0.540 O5 LGU 9 LGU C6 C6 C 0 1 N N N -27.927 22.450 9.683 2.360 0.287 -0.152 C6 LGU 10 LGU O6B O6A O 0 1 N N N -28.028 23.443 10.433 3.166 -0.429 -0.951 O6B LGU 11 LGU O6A O6B O 0 1 N N N -26.872 22.154 9.087 2.832 0.973 0.724 O6A LGU 12 LGU O1 O1 O 0 1 N Y N -31.863 21.240 8.904 -1.536 1.577 -0.920 O1 LGU 13 LGU H1 H1 H 0 1 N N N -32.185 21.630 10.889 -1.582 1.957 1.110 H1 LGU 14 LGU H2 H2 H 0 1 N N N -30.886 19.756 11.707 -1.543 -0.416 1.780 H2 LGU 15 LGU HO2 HO2 H 0 1 N Y N -32.732 18.798 11.219 -3.643 0.521 1.130 HO2 LGU 16 LGU H3 H3 H 0 1 N N N -29.686 18.215 10.302 -1.540 -2.193 0.071 H3 LGU 17 LGU HO3 HO3 H 0 1 N Y N -31.268 18.936 8.420 -2.478 -0.895 -1.704 HO3 LGU 18 LGU H4 H4 H 0 1 N N N -27.989 19.736 9.248 0.804 -1.880 -0.754 H4 LGU 19 LGU HO4 HO4 H 0 1 N Y N -27.302 20.163 11.262 1.674 -1.546 1.445 HO4 LGU 20 LGU H5 H5 H 0 1 N N N -29.435 21.528 8.452 0.626 0.500 -1.378 H5 LGU 21 LGU HO6B H9 H 0 0 N N N -27.198 23.904 10.462 4.117 -0.365 -0.787 HO6B LGU 22 LGU HO1 H10 H 0 1 N Y N -32.813 21.245 8.891 -1.195 2.439 -1.197 HO1 LGU 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 LGU C1 C2 SING N N 1 LGU C1 O5 SING N N 2 LGU C1 O1 SING N N 3 LGU C1 H1 SING N N 4 LGU C2 O2 SING N N 5 LGU C2 C3 SING N N 6 LGU C2 H2 SING N N 7 LGU O2 HO2 SING N N 8 LGU C3 O3 SING N N 9 LGU C3 C4 SING N N 10 LGU C3 H3 SING N N 11 LGU O3 HO3 SING N N 12 LGU C4 O4 SING N N 13 LGU C4 C5 SING N N 14 LGU C4 H4 SING N N 15 LGU O4 HO4 SING N N 16 LGU C5 O5 SING N N 17 LGU C5 C6 SING N N 18 LGU C5 H5 SING N N 19 LGU C6 O6B SING N N 20 LGU C6 O6A DOUB N N 21 LGU O6B HO6B SING N N 22 LGU O1 HO1 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 LGU SMILES ACDLabs 10.04 "O=C(O)C1OC(O)C(O)C(O)C1O" LGU SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O" LGU SMILES CACTVS 3.341 "O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O" LGU 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" LGU SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C(OC(C1O)O)C(=O)O)O)O" LGU 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" LGU InChIKey InChI 1.03 AEMOLEFTQBMNLQ-AZLKCVHYSA-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 LGU "SYSTEMATIC NAME" ACDLabs 10.04 "alpha-L-gulopyranuronic acid" LGU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid" LGU "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LGulpAa LGU "COMMON NAME" GMML 1.0 "a-L-gulopyranuronic acid" LGU "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-GulpA LGU "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GulA # # 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 LGU "CARBOHYDRATE ISOMER" L PDB ? LGU "CARBOHYDRATE RING" pyranose PDB ? LGU "CARBOHYDRATE ANOMER" alpha PDB ? LGU "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 LGU "Create component" 2002-12-18 RCSB LGU "Modify descriptor" 2011-06-04 RCSB LGU "Other modification" 2019-08-12 RCSB LGU "Other modification" 2019-12-19 RCSB LGU "Other modification" 2020-07-03 RCSB LGU "Modify name" 2020-07-17 RCSB LGU "Modify synonyms" 2020-07-17 RCSB LGU "Modify atom id" 2020-07-17 RCSB LGU "Modify component atom id" 2020-07-17 RCSB ##