data_BGC # _chem_comp.id BGC _chem_comp.name beta-D-glucopyranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "beta-D-glucose; D-glucose; glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-01-22 _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 180.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BGC _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 1GU3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 BGC beta-D-glucose PDB ? 2 BGC D-glucose PDB ? 3 BGC glucose 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 BGC C2 C2 C 0 1 N N R -10.996 33.341 27.027 -1.599 0.273 -0.228 C2 BGC 1 BGC C3 C3 C 0 1 N N S -12.038 32.592 26.187 -1.032 -1.069 0.244 C3 BGC 2 BGC C4 C4 C 0 1 N N S -11.494 31.246 25.653 0.406 -1.210 -0.265 C4 BGC 3 BGC C5 C5 C 0 1 N N R -10.708 30.453 26.718 1.234 -0.022 0.232 C5 BGC 4 BGC C6 C6 C 0 1 N N N -9.957 29.291 26.064 2.657 -0.124 -0.322 C6 BGC 5 BGC C1 C1 C 0 1 N N R -10.467 32.372 28.084 -0.694 1.404 0.269 C1 BGC 6 BGC O1 O1 O 0 1 N Y N -9.562 33.031 28.945 -1.186 2.655 -0.214 O1 BGC 7 BGC O2 O2 O 0 1 N N N -11.604 34.434 27.662 -2.915 0.448 0.302 O2 BGC 8 BGC O3 O3 O 0 1 N N N -12.595 33.387 25.141 -1.829 -2.135 -0.276 O3 BGC 9 BGC O4 O4 O 0 1 N N N -12.566 30.471 25.149 0.971 -2.426 0.229 O4 BGC 10 BGC O5 O5 O 0 1 N N N -9.808 31.290 27.452 0.635 1.195 -0.215 O5 BGC 11 BGC O6 O6 O 0 1 N N N -9.968 28.157 26.895 3.460 0.918 0.235 O6 BGC 12 BGC H2 H2 H 0 1 N N N -10.168 33.665 26.379 -1.639 0.290 -1.317 H2 BGC 13 BGC H3 H3 H 0 1 N N N -12.857 32.335 26.875 -1.038 -1.105 1.333 H3 BGC 14 BGC H4 H4 H 0 1 N N N -10.799 31.475 24.832 0.407 -1.223 -1.355 H4 BGC 15 BGC H5 H5 H 0 1 N N N -11.442 30.023 27.416 1.266 -0.033 1.322 H5 BGC 16 BGC H61 H6C1 H 0 1 N N N -10.441 29.042 25.108 3.082 -1.092 -0.056 H61 BGC 17 BGC H62 H6C2 H 0 1 N N N -8.915 29.593 25.880 2.632 -0.024 -1.407 H62 BGC 18 BGC H1 H1 H 0 1 N N N -11.323 31.996 28.663 -0.687 1.412 1.359 H1 BGC 19 BGC HO1 HA H 0 1 N Y N -9.241 32.419 29.596 -0.660 3.418 0.062 HO1 BGC 20 BGC HO2 HB H 0 1 N Y N -10.958 34.898 28.182 -3.336 1.279 0.043 HO2 BGC 21 BGC HO3 HC H 0 1 N Y N -13.231 32.874 24.657 -2.755 -2.104 0.001 HO3 BGC 22 BGC HO4 HD H 0 1 N Y N -12.233 29.644 24.821 0.493 -3.221 -0.044 HO4 BGC 23 BGC HO6 H6 H 0 1 N Y N -9.498 27.449 26.471 4.377 0.915 -0.072 HO6 BGC 24 # # 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 BGC C2 C3 SING N N 1 BGC C2 C1 SING N N 2 BGC C2 O2 SING N N 3 BGC C2 H2 SING N N 4 BGC C3 C4 SING N N 5 BGC C3 O3 SING N N 6 BGC C3 H3 SING N N 7 BGC C4 C5 SING N N 8 BGC C4 O4 SING N N 9 BGC C4 H4 SING N N 10 BGC C5 C6 SING N N 11 BGC C5 O5 SING N N 12 BGC C5 H5 SING N N 13 BGC C6 O6 SING N N 14 BGC C6 H61 SING N N 15 BGC C6 H62 SING N N 16 BGC C1 O1 SING N N 17 BGC C1 O5 SING N N 18 BGC C1 H1 SING N N 19 BGC O1 HO1 SING N N 20 BGC O2 HO2 SING N N 21 BGC O3 HO3 SING N N 22 BGC O4 HO4 SING N N 23 BGC O6 HO6 SING N N 24 # # 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 BGC SMILES ACDLabs 12.01 "OC1C(O)C(OC(O)C1O)CO" BGC InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1" BGC InChIKey InChI 1.03 WQZGKKKJIJFFOK-VFUOTHLCSA-N BGC SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" BGC SMILES CACTVS 3.370 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O" BGC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O" BGC SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)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 BGC "SYSTEMATIC NAME" ACDLabs 12.01 beta-D-glucopyranose BGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol" BGC "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpb BGC "COMMON NAME" GMML 1.0 b-D-glucopyranose BGC "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Glcp BGC "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Glc # # 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 BGC "CARBOHYDRATE ISOMER" D PDB ? BGC "CARBOHYDRATE RING" pyranose PDB ? BGC "CARBOHYDRATE ANOMER" beta PDB ? BGC "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 BGC "Create component" 2002-01-22 EBI BGC "Modify leaving atom flag" 2011-05-23 EBI BGC "Modify descriptor" 2011-06-04 RCSB BGC "Modify leaving atom flag" 2012-06-22 RCSB BGC "Other modification" 2019-08-12 RCSB BGC "Other modification" 2019-12-19 RCSB BGC "Other modification" 2020-07-03 RCSB BGC "Modify name" 2020-07-17 RCSB BGC "Modify synonyms" 2020-07-17 RCSB BGC "Modify atom id" 2020-07-17 RCSB BGC "Modify component atom id" 2020-07-17 RCSB ##