data_3MG # _chem_comp.id 3MG _chem_comp.name 3-O-methyl-beta-D-glucopyranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 O6" _chem_comp.mon_nstd_parent_comp_id BGC _chem_comp.pdbx_synonyms "3-O-methyl-beta-D-glucose; 3-O-methyl-D-glucose; 3-O-methyl-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-22 _chem_comp.pdbx_modified_date 2020-07-17 _chem_comp.pdbx_ambiguous_flag ? _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 3MG _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 2QW1 _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 3MG 3-O-methyl-beta-D-glucose PDB ? 2 3MG 3-O-methyl-D-glucose PDB ? 3 3MG 3-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 3MG O6 O6 O 0 1 N N N -4.702 22.220 -14.836 3.819 0.096 -0.337 O6 3MG 1 3MG C6 C6 C 0 1 N N N -6.034 21.743 -14.759 2.755 0.822 0.283 C6 3MG 2 3MG C5 C5 C 0 1 N N R -6.257 20.710 -15.845 1.413 0.301 -0.233 C5 3MG 3 3MG O5 O5 O 0 1 N N N -6.245 19.417 -15.225 1.237 -1.055 0.183 O5 3MG 4 3MG C4 C4 C 0 1 N N R -7.590 20.991 -16.540 0.279 1.158 0.336 C4 3MG 5 3MG O4 O4 O 0 1 N N N -7.529 22.259 -17.212 0.421 2.504 -0.124 O4 3MG 6 3MG C3 C3 C 0 1 N N S -7.917 19.849 -17.504 -1.064 0.594 -0.137 C3 3MG 7 3MG O3 O3 O 0 1 N N N -9.178 20.061 -18.143 -2.130 1.344 0.449 O3 3MG 8 3MG C7 C7 C 0 1 N N N -9.043 20.256 -19.559 -3.313 1.395 -0.352 C7 3MG 9 3MG C2 C2 C 0 1 N N R -7.895 18.515 -16.759 -1.170 -0.872 0.297 C2 3MG 10 3MG O2 O2 O 0 1 N N N -8.179 17.451 -17.672 -2.388 -1.430 -0.201 O2 3MG 11 3MG C1 C1 C 0 1 N N R -6.517 18.324 -16.112 0.019 -1.651 -0.270 C1 3MG 12 3MG O1 O1 O 0 1 N Y N -6.427 17.100 -15.368 -0.043 -3.007 0.176 O1 3MG 13 3MG HO6 HO6 H 0 1 N Y N -4.456 22.327 -15.747 4.701 0.374 -0.056 HO6 3MG 14 3MG H61 H61 H 0 1 N N N -6.734 22.580 -14.898 2.806 0.689 1.364 H61 3MG 15 3MG H62 H62 H 0 1 N N N -6.206 21.286 -13.773 2.850 1.881 0.043 H62 3MG 16 3MG H5 H5 H 0 1 N N N -5.468 20.750 -16.610 1.397 0.352 -1.321 H5 3MG 17 3MG H4 H4 H 0 1 N N N -8.399 21.046 -15.797 0.319 1.140 1.425 H4 3MG 18 3MG HO4 HO4 H 0 1 N Y N -7.516 22.958 -16.569 1.253 2.922 0.136 HO4 3MG 19 3MG H3 H3 H 0 1 N N N -7.149 19.823 -18.291 -1.125 0.658 -1.223 H3 3MG 20 3MG H71 H71 H 0 1 N N N -9.008 21.333 -19.780 -4.074 1.982 0.161 H71 3MG 21 3MG H72 H72 H 0 1 N N N -8.114 19.781 -19.908 -3.082 1.860 -1.311 H72 3MG 22 3MG H73 H73 H 0 1 N N N -9.903 19.804 -20.075 -3.684 0.384 -0.518 H73 3MG 23 3MG H2 H2 H 0 1 N N N -8.662 18.510 -15.971 -1.159 -0.932 1.385 H2 3MG 24 3MG HO2 HO2 H 0 1 N Y N -8.242 17.798 -18.554 -2.521 -2.358 0.036 HO2 3MG 25 3MG H1 H1 H 0 1 N N N -5.780 18.285 -16.928 -0.015 -1.625 -1.360 H1 3MG 26 3MG HO1 HO1 H 0 1 N Y N -6.407 16.364 -15.969 0.682 -3.561 -0.146 HO1 3MG 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 3MG C7 O3 SING N N 1 3MG O3 C3 SING N N 2 3MG O2 C2 SING N N 3 3MG C3 C2 SING N N 4 3MG C3 C4 SING N N 5 3MG O4 C4 SING N N 6 3MG C2 C1 SING N N 7 3MG C4 C5 SING N N 8 3MG C1 O1 SING N N 9 3MG C1 O5 SING N N 10 3MG C5 O5 SING N N 11 3MG C5 C6 SING N N 12 3MG O6 C6 SING N N 13 3MG O6 HO6 SING N N 14 3MG C6 H61 SING N N 15 3MG C6 H62 SING N N 16 3MG C5 H5 SING N N 17 3MG C4 H4 SING N N 18 3MG O4 HO4 SING N N 19 3MG C3 H3 SING N N 20 3MG C7 H71 SING N N 21 3MG C7 H72 SING N N 22 3MG C7 H73 SING N N 23 3MG C2 H2 SING N N 24 3MG O2 HO2 SING N N 25 3MG C1 H1 SING N N 26 3MG O1 HO1 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 3MG SMILES ACDLabs 10.04 "O(C1C(O)C(OC(O)C1O)CO)C" 3MG SMILES_CANONICAL CACTVS 3.341 "CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O" 3MG SMILES CACTVS 3.341 "CO[CH]1[CH](O)[CH](O)O[CH](CO)[CH]1O" 3MG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CO[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O)CO)O" 3MG SMILES "OpenEye OEToolkits" 1.5.0 "COC1C(C(OC(C1O)O)CO)O" 3MG InChI InChI 1.03 "InChI=1S/C7H14O6/c1-12-6-4(9)3(2-8)13-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5-,6+,7-/m1/s1" 3MG InChIKey InChI 1.03 SCBBSJMAPKXHAH-BNWJMWRWSA-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 3MG "SYSTEMATIC NAME" ACDLabs 10.04 3-O-methyl-beta-D-glucopyranose 3MG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-methoxy-oxane-2,3,5-triol" 3MG "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcp[3Me]b 3MG "COMMON NAME" GMML 1.0 3-methyl-b-D-glucopyranose # _pdbx_chem_comp_related.comp_id 3MG _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 3MG C1 BGC C1 "Carbohydrate core" 2 3MG C2 BGC C2 "Carbohydrate core" 3 3MG C3 BGC C3 "Carbohydrate core" 4 3MG C4 BGC C4 "Carbohydrate core" 5 3MG C5 BGC C5 "Carbohydrate core" 6 3MG C6 BGC C6 "Carbohydrate core" 7 3MG O1 BGC O1 "Carbohydrate core" 8 3MG O2 BGC O2 "Carbohydrate core" 9 3MG O3 BGC O3 "Carbohydrate core" 10 3MG O4 BGC O4 "Carbohydrate core" 11 3MG O5 BGC O5 "Carbohydrate core" 12 3MG O6 BGC O6 "Carbohydrate core" 13 3MG H1 BGC H1 "Carbohydrate core" 14 3MG H2 BGC H2 "Carbohydrate core" 15 3MG H3 BGC H3 "Carbohydrate core" 16 3MG H4 BGC H4 "Carbohydrate core" 17 3MG H5 BGC H5 "Carbohydrate core" 18 3MG H61 BGC H61 "Carbohydrate core" 19 3MG H62 BGC H62 "Carbohydrate core" 20 3MG HO1 BGC HO1 "Carbohydrate core" 21 3MG HO2 BGC HO2 "Carbohydrate core" 22 3MG HO4 BGC HO4 "Carbohydrate core" 23 3MG HO6 BGC 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 3MG "CARBOHYDRATE ISOMER" D PDB ? 3MG "CARBOHYDRATE RING" pyranose PDB ? 3MG "CARBOHYDRATE ANOMER" beta PDB ? 3MG "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 3MG "Create component" 2007-08-22 RCSB 3MG "Modify descriptor" 2011-06-04 RCSB 3MG "Other modification" 2020-07-03 RCSB 3MG "Modify parent residue" 2020-07-17 RCSB 3MG "Modify synonyms" 2020-07-17 RCSB 3MG "Modify linking type" 2020-07-17 RCSB 3MG "Modify leaving atom flag" 2020-07-17 RCSB ##