data_GU8 # _chem_comp.id GU8 _chem_comp.name "2,3,6-tri-O-methyl-beta-D-glucopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H18 O6" _chem_comp.mon_nstd_parent_comp_id BGC _chem_comp.pdbx_synonyms "2,3,6-tri-O-methyl-beta-D-glucose; 2,3,6-tri-O-methyl-D-glucose; 2,3,6-tri-O-methyl-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-06-22 _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 222.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GU8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1TB6 _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 GU8 "2,3,6-tri-O-methyl-beta-D-glucose" PDB ? 2 GU8 "2,3,6-tri-O-methyl-D-glucose" PDB ? 3 GU8 "2,3,6-tri-O-methyl-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 GU8 C9 C9 C 0 1 N N N 56.369 -4.239 29.230 2.083 2.494 -3.788 C9 GU8 1 GU8 O6 O6 O 0 1 N N N 55.860 -5.291 28.405 1.327 1.305 -3.588 O6 GU8 2 GU8 C6 C6 C 0 1 N N N 54.492 -5.026 28.060 0.724 1.277 -2.307 C6 GU8 3 GU8 C5 C5 C 0 1 N N R 54.112 -5.809 26.812 -0.064 -0.022 -2.170 C5 GU8 4 GU8 O5 O5 O 0 1 N N N 54.993 -5.418 25.746 0.851 -1.103 -2.351 O5 GU8 5 GU8 C1 C1 C 0 1 N N R 54.616 -6.045 24.511 0.204 -2.373 -2.359 C1 GU8 6 GU8 O1 O1 O 0 1 N Y N 55.330 -5.455 23.423 1.167 -3.405 -2.567 O1 GU8 7 GU8 C2 C2 C 0 1 N N R 54.879 -7.539 24.603 -0.480 -2.634 -1.017 C2 GU8 8 GU8 O2 O2 O 0 1 N N N 54.557 -8.197 23.365 -1.221 -3.852 -1.085 O2 GU8 9 GU8 C7 C7 C 0 1 N N N 55.636 -8.098 22.430 -2.250 -3.776 -2.059 C7 GU8 10 GU8 C3 C3 C 0 1 N N S 53.976 -8.045 25.718 -1.424 -1.491 -0.642 C3 GU8 11 GU8 O3 O3 O 0 1 N N N 54.106 -9.468 25.883 -1.848 -1.652 0.713 O3 GU8 12 GU8 C8 C8 C 0 1 N N N 55.430 -9.880 26.245 -2.763 -0.636 1.090 C8 GU8 13 GU8 C4 C4 C 0 1 N N R 54.188 -7.314 27.039 -0.739 -0.133 -0.800 C4 GU8 14 GU8 O4 O4 O 0 1 N N N ? ? ? -1.710 0.902 -0.667 O4 GU8 15 GU8 H91 H91 H 0 1 N N N 57.431 -4.444 29.498 1.465 3.238 -4.296 H91 GU8 16 GU8 H92 H92 H 0 1 N N N 56.244 -3.237 28.755 2.967 2.267 -4.390 H92 GU8 17 GU8 H93 H93 H 0 1 N N N 55.735 -4.071 30.132 2.396 2.884 -2.817 H93 GU8 18 GU8 H61 H61 H 0 1 N N N 53.799 -5.229 28.909 1.500 1.323 -1.543 H61 GU8 19 GU8 H62 H62 H 0 1 N N N 54.292 -3.934 27.946 0.055 2.131 -2.204 H62 GU8 20 GU8 H5 H5 H 0 1 N N N 53.054 -5.576 26.548 -0.814 -0.042 -2.972 H5 GU8 21 GU8 H1 H1 H 0 1 N N N 53.527 -5.889 24.325 -0.516 -2.425 -3.185 H1 GU8 22 GU8 HO1 HO1 H 0 1 N Y N 55.080 -5.870 22.605 0.903 -4.145 -1.999 HO1 GU8 23 GU8 H2 H2 H 0 1 N N N 55.954 -7.748 24.807 0.272 -2.773 -0.230 H2 GU8 24 GU8 H71 H71 H 0 1 N N N 55.386 -8.608 21.470 -2.182 -2.823 -2.589 H71 GU8 25 GU8 H72 H72 H 0 1 N N N 55.938 -7.037 22.264 -3.223 -3.864 -1.569 H72 GU8 26 GU8 H73 H73 H 0 1 N N N 56.589 -8.481 22.862 -2.128 -4.596 -2.771 H73 GU8 27 GU8 H3 H3 H 0 1 N N N 52.930 -7.819 25.402 -2.337 -1.530 -1.248 H3 GU8 28 GU8 H81 H81 H 0 1 N N N 55.530 -10.983 26.372 -3.633 -0.665 0.430 H81 GU8 29 GU8 H82 H82 H 0 1 N N N 56.177 -9.496 25.511 -2.274 0.339 1.023 H82 GU8 30 GU8 H83 H83 H 0 1 N N N 55.775 -9.342 27.158 -3.084 -0.811 2.120 H83 GU8 31 GU8 H4 H4 H 0 1 N N N 54.813 -7.678 27.886 0.000 0.002 -0.001 H4 GU8 32 GU8 HO4 HO4 H 0 1 N Y N 0.047 -0.938 0.141 -1.677 1.419 -1.487 HO4 GU8 33 # # 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 GU8 C9 O6 SING N N 1 GU8 C9 H91 SING N N 2 GU8 C9 H92 SING N N 3 GU8 C9 H93 SING N N 4 GU8 O6 C6 SING N N 5 GU8 C6 C5 SING N N 6 GU8 C6 H61 SING N N 7 GU8 C6 H62 SING N N 8 GU8 C5 O5 SING N N 9 GU8 C5 C4 SING N N 10 GU8 C5 H5 SING N N 11 GU8 O5 C1 SING N N 12 GU8 C1 O1 SING N N 13 GU8 C1 C2 SING N N 14 GU8 C1 H1 SING N N 15 GU8 O1 HO1 SING N N 16 GU8 C2 O2 SING N N 17 GU8 C2 C3 SING N N 18 GU8 C2 H2 SING N N 19 GU8 O2 C7 SING N N 20 GU8 C7 H71 SING N N 21 GU8 C7 H72 SING N N 22 GU8 C7 H73 SING N N 23 GU8 C3 O3 SING N N 24 GU8 C3 C4 SING N N 25 GU8 C3 H3 SING N N 26 GU8 O3 C8 SING N N 27 GU8 C8 H81 SING N N 28 GU8 C8 H82 SING N N 29 GU8 C8 H83 SING N N 30 GU8 C4 O4 SING N N 31 GU8 C4 H4 SING N N 32 GU8 O4 HO4 SING N N 33 # # 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 GU8 SMILES ACDLabs 10.04 "O(C)C1C(OC)C(O)C(OC1O)COC" GU8 SMILES_CANONICAL CACTVS 3.341 "COC[C@H]1O[C@@H](O)[C@H](OC)[C@@H](OC)[C@@H]1O" GU8 SMILES CACTVS 3.341 "COC[CH]1O[CH](O)[CH](OC)[CH](OC)[CH]1O" GU8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC)OC)O" GU8 SMILES "OpenEye OEToolkits" 1.5.0 "COCC1C(C(C(C(O1)O)OC)OC)O" GU8 InChI InChI 1.03 "InChI=1S/C9H18O6/c1-12-4-5-6(10)7(13-2)8(14-3)9(11)15-5/h5-11H,4H2,1-3H3/t5-,6?,7+,8-,9-/m1/s1" GU8 InChIKey InChI 1.03 LXJBARMBDDODTG-SRBFPGQKSA-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 GU8 "SYSTEMATIC NAME" ACDLabs 10.04 "2,3,6-tri-O-methyl-beta-D-glucopyranose" GU8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5R,6R)-3,4-dimethoxy-6-(methoxymethyl)oxane-2,5-diol" GU8 "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 "DGlcp[2Me,3Me,6Me]b" GU8 "COMMON NAME" GMML 1.0 2-methyl-3-methyl-6-methyl-b-D-glucopyranose GU8 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Glcp2OMe3OMe6OMe # _pdbx_chem_comp_related.comp_id GU8 _pdbx_chem_comp_related.related_comp_id BGC _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 GU8 C1 BGC C1 "Carbohydrate core" 2 GU8 C2 BGC C2 "Carbohydrate core" 3 GU8 C3 BGC C3 "Carbohydrate core" 4 GU8 C4 BGC C4 "Carbohydrate core" 5 GU8 C5 BGC C5 "Carbohydrate core" 6 GU8 C6 BGC C6 "Carbohydrate core" 7 GU8 O1 BGC O1 "Carbohydrate core" 8 GU8 O2 BGC O2 "Carbohydrate core" 9 GU8 O3 BGC O3 "Carbohydrate core" 10 GU8 O4 BGC O4 "Carbohydrate core" 11 GU8 O5 BGC O5 "Carbohydrate core" 12 GU8 O6 BGC O6 "Carbohydrate core" 13 GU8 H1 BGC H1 "Carbohydrate core" 14 GU8 H2 BGC H2 "Carbohydrate core" 15 GU8 H3 BGC H3 "Carbohydrate core" 16 GU8 H4 BGC H4 "Carbohydrate core" 17 GU8 H5 BGC H5 "Carbohydrate core" 18 GU8 H61 BGC H61 "Carbohydrate core" 19 GU8 H62 BGC H62 "Carbohydrate core" 20 GU8 HO1 BGC HO1 "Carbohydrate core" 21 GU8 HO4 BGC HO4 "Carbohydrate core" # # 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 GU8 "CARBOHYDRATE ISOMER" D PDB ? GU8 "CARBOHYDRATE RING" pyranose PDB ? GU8 "CARBOHYDRATE ANOMER" beta PDB ? GU8 "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 GU8 "Create component" 2004-06-22 RCSB GU8 "Modify descriptor" 2011-06-04 RCSB GU8 "Other modification" 2020-07-03 RCSB GU8 "Modify parent residue" 2020-07-17 RCSB GU8 "Modify name" 2020-07-17 RCSB GU8 "Modify synonyms" 2020-07-17 RCSB GU8 "Modify linking type" 2020-07-17 RCSB GU8 "Modify leaving atom flag" 2020-07-17 RCSB ##