data_B8D # _chem_comp.id B8D _chem_comp.name 4-O-methyl-alpha-D-glucopyranose _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 O6" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms "4-O-methyl-alpha-D-glucose; 4-O-methyl-D-glucose; 4-O-methyl-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-18 _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 194.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B8D _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 3IJ7 _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 B8D 4-O-methyl-alpha-D-glucose PDB ? 2 B8D 4-O-methyl-D-glucose PDB ? 3 B8D 4-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 B8D O1 OA4 O 0 1 N Y N 9.833 46.895 41.581 -0.907 2.049 1.135 O1 B8D 1 B8D C1 CJ1 C 0 1 N N S 9.319 47.203 42.887 -0.832 1.740 -0.258 C1 B8D 2 B8D C2 CJ2 C 0 1 N N R 8.734 48.649 43.016 -1.686 0.504 -0.554 C2 B8D 3 B8D O2 OJ2 O 0 1 N N N 7.702 48.873 42.080 -3.034 0.746 -0.147 O2 B8D 4 B8D C3 CJ3 C 0 1 N N R 9.879 49.699 42.783 -1.123 -0.692 0.218 C3 B8D 5 B8D O3 OJ3 O 0 1 N N N 9.370 51.019 42.901 -1.869 -1.867 -0.109 O3 B8D 6 B8D C4 CJ4 C 0 1 N N S 11.080 49.472 43.793 0.345 -0.893 -0.171 C4 B8D 7 B8D O4 OJ4 O 0 1 N N N 12.243 50.209 43.348 0.901 -1.962 0.597 O4 B8D 8 B8D C5 CJ5 C 0 1 N N R 11.457 47.946 43.843 1.120 0.397 0.110 C5 B8D 9 B8D O5 OJ5 O 0 1 N N N 10.317 47.074 43.902 0.526 1.476 -0.615 O5 B8D 10 B8D C6 CJ6 C 0 1 N N N 12.372 47.625 45.035 2.575 0.225 -0.333 C6 B8D 11 B8D O6 OJ6 O 0 1 N N N 11.637 47.762 46.251 3.325 1.384 0.035 O6 B8D 12 B8D CJ7 CJ7 C 0 1 N N N 12.827 51.145 44.295 0.767 -3.247 -0.013 CJ7 B8D 13 B8D HO1 HOA4 H 0 1 N Y N 10.170 46.007 41.574 -0.389 2.823 1.395 HO1 B8D 14 B8D H1 HJ1 H 0 1 N N N 8.511 46.469 43.025 -1.202 2.585 -0.839 H1 B8D 15 B8D H2 HJ2 H 0 1 N N N 8.314 48.758 44.027 -1.661 0.292 -1.623 H2 B8D 16 B8D HO2 HOJ2 H 0 1 N Y N 7.368 49.756 42.182 -3.451 1.495 -0.594 HO2 B8D 17 B8D H3 HJ3 H 0 1 N N N 10.267 49.560 41.763 -1.194 -0.502 1.289 H3 B8D 18 B8D HO3 HOJ3 H 0 1 N Y N 10.072 51.643 42.758 -2.810 -1.807 0.105 HO3 B8D 19 B8D H4 HJ4 H 0 1 N N N 10.768 49.819 44.789 0.411 -1.133 -1.232 H4 B8D 20 B8D H5 HJ5 H 0 1 N N N 11.985 47.760 42.896 1.088 0.615 1.177 H5 B8D 21 B8D H61 HJ6 H 0 1 N N N 12.742 46.593 44.945 3.001 -0.653 0.153 H61 B8D 22 B8D H62 HJ6A H 0 1 N N N 13.224 48.321 45.041 2.613 0.095 -1.414 H62 B8D 23 B8D HO6 HOJ6 H 0 1 N Y N 12.203 47.563 46.988 4.258 1.344 -0.215 HO6 B8D 24 B8D HJ7 HJ7 H 0 1 N N N 13.698 51.636 43.836 1.214 -4.004 0.632 HJ7 B8D 25 B8D HJ7A HJ7A H 0 0 N N N 12.080 51.904 44.568 -0.290 -3.471 -0.158 HJ7A B8D 26 B8D HJ7B HJ7B H 0 0 N N N 13.145 50.603 45.197 1.274 -3.247 -0.977 HJ7B B8D 27 # # 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 B8D O1 C1 SING N N 1 B8D O1 HO1 SING N N 2 B8D C1 C2 SING N N 3 B8D C1 O5 SING N N 4 B8D C1 H1 SING N N 5 B8D O2 C2 SING N N 6 B8D C3 C2 SING N N 7 B8D C2 H2 SING N N 8 B8D O2 HO2 SING N N 9 B8D C3 O3 SING N N 10 B8D C3 C4 SING N N 11 B8D C3 H3 SING N N 12 B8D O3 HO3 SING N N 13 B8D O4 C4 SING N N 14 B8D C4 C5 SING N N 15 B8D C4 H4 SING N N 16 B8D O4 CJ7 SING N N 17 B8D C5 O5 SING N N 18 B8D C5 C6 SING N N 19 B8D C5 H5 SING N N 20 B8D C6 O6 SING N N 21 B8D C6 H61 SING N N 22 B8D C6 H62 SING N N 23 B8D O6 HO6 SING N N 24 B8D CJ7 HJ7 SING N N 25 B8D CJ7 HJ7A SING N N 26 B8D CJ7 HJ7B SING N N 27 # # 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 B8D SMILES ACDLabs 11.02 "OC1C(OC)C(OC(O)C1O)CO" B8D SMILES_CANONICAL CACTVS 3.352 "CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO" B8D SMILES CACTVS 3.352 "CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1CO" B8D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)CO" B8D SMILES "OpenEye OEToolkits" 1.7.0 "COC1C(OC(C(C1O)O)O)CO" B8D InChI InChI 1.03 "InChI=1S/C7H14O6/c1-12-6-3(2-8)13-7(11)5(10)4(6)9/h3-11H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1" B8D InChIKey InChI 1.03 UGQUOHHDWLIZQM-GKHCUFPYSA-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 B8D "SYSTEMATIC NAME" ACDLabs 11.02 4-O-methyl-alpha-D-glucopyranose B8D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-oxane-2,3,4-triol" B8D "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcp[4Me]a B8D "COMMON NAME" GMML 1.0 4-methyl-a-D-glucopyranose # _pdbx_chem_comp_related.comp_id B8D _pdbx_chem_comp_related.related_comp_id GLC _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 B8D C1 GLC C1 "Carbohydrate core" 2 B8D C2 GLC C2 "Carbohydrate core" 3 B8D C3 GLC C3 "Carbohydrate core" 4 B8D C4 GLC C4 "Carbohydrate core" 5 B8D C5 GLC C5 "Carbohydrate core" 6 B8D C6 GLC C6 "Carbohydrate core" 7 B8D O1 GLC O1 "Carbohydrate core" 8 B8D O2 GLC O2 "Carbohydrate core" 9 B8D O3 GLC O3 "Carbohydrate core" 10 B8D O4 GLC O4 "Carbohydrate core" 11 B8D O5 GLC O5 "Carbohydrate core" 12 B8D O6 GLC O6 "Carbohydrate core" 13 B8D H1 GLC H1 "Carbohydrate core" 14 B8D H2 GLC H2 "Carbohydrate core" 15 B8D H3 GLC H3 "Carbohydrate core" 16 B8D H4 GLC H4 "Carbohydrate core" 17 B8D H5 GLC H5 "Carbohydrate core" 18 B8D H61 GLC H61 "Carbohydrate core" 19 B8D H62 GLC H62 "Carbohydrate core" 20 B8D HO1 GLC HO1 "Carbohydrate core" 21 B8D HO2 GLC HO2 "Carbohydrate core" 22 B8D HO3 GLC HO3 "Carbohydrate core" 23 B8D HO6 GLC HO6 "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 B8D "CARBOHYDRATE ISOMER" D PDB ? B8D "CARBOHYDRATE RING" pyranose PDB ? B8D "CARBOHYDRATE ANOMER" alpha PDB ? B8D "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 B8D "Create component" 2009-08-18 RCSB B8D "Modify descriptor" 2011-06-04 RCSB B8D "Other modification" 2020-07-03 RCSB B8D "Modify parent residue" 2020-07-17 RCSB B8D "Modify synonyms" 2020-07-17 RCSB B8D "Modify linking type" 2020-07-17 RCSB B8D "Modify atom id" 2020-07-17 RCSB B8D "Modify component atom id" 2020-07-17 RCSB B8D "Modify leaving atom flag" 2020-07-17 RCSB ##