data_MFU # _chem_comp.id MFU _chem_comp.name "methyl alpha-L-fucopyranoside" _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 O5" _chem_comp.mon_nstd_parent_comp_id FUC _chem_comp.pdbx_synonyms ;ALPHA-L-METHYL-FUCOSE; methyl 6-deoxy-alpha-L-galactopyranoside; methyl alpha-L-fucoside; methyl L-fucoside; methyl fucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 MFA _chem_comp.formula_weight 178.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MFU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1RDI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 MFU ALPHA-L-METHYL-FUCOSE PDB ? 2 MFU "methyl 6-deoxy-alpha-L-galactopyranoside" PDB ? 3 MFU "methyl alpha-L-fucoside" PDB ? 4 MFU "methyl L-fucoside" PDB ? 5 MFU "methyl fucoside" 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 MFU C1 C1 C 0 1 N N R 4.235 -10.410 6.587 -0.873 -0.638 0.792 C1 MFU 1 MFU C2 C2 C 0 1 N N S 4.659 -9.283 5.642 -1.048 -0.552 -0.725 C2 MFU 2 MFU C3 C3 C 0 1 N N R 3.437 -8.526 5.147 -0.221 0.620 -1.259 C3 MFU 3 MFU C4 C4 C 0 1 N N S 2.619 -8.010 6.336 1.225 0.458 -0.779 C4 MFU 4 MFU C5 C5 C 0 1 N N S 2.260 -9.174 7.274 1.230 0.296 0.742 C5 MFU 5 MFU C6 C6 C 0 1 N N N 1.583 -8.697 8.552 2.672 0.167 1.234 C6 MFU 6 MFU O1 O1 O 0 1 N N N 3.556 -11.390 5.864 -1.294 0.589 1.389 O1 MFU 7 MFU O2 O2 O 0 1 N N N 5.337 -9.841 4.530 -2.427 -0.345 -1.036 O2 MFU 8 MFU O3 O3 O 0 1 N N N 3.852 -7.439 4.332 -0.254 0.624 -2.688 O3 MFU 9 MFU O4 O4 O 0 1 N N N 3.352 -7.021 7.047 1.805 -0.698 -1.385 O4 MFU 10 MFU O5 O5 O 0 1 N N N 3.453 -9.897 7.670 0.498 -0.872 1.106 O5 MFU 11 MFU CM CM C 0 1 N N N 3.309 -12.607 6.602 -1.110 0.447 2.799 CM MFU 12 MFU H1 H1 H 0 1 N N N 5.139 -10.878 7.040 -1.478 -1.457 1.181 H1 MFU 13 MFU H2 H2 H 0 1 N N N 5.328 -8.580 6.190 -0.705 -1.479 -1.185 H2 MFU 14 MFU H3 H3 H 0 1 N N N 2.796 -9.213 4.546 -0.629 1.558 -0.882 H3 MFU 15 MFU H4 H4 H 0 1 N N N 1.678 -7.551 5.950 1.801 1.341 -1.054 H4 MFU 16 MFU H5 H5 H 0 1 N N N 1.561 -9.827 6.700 0.767 1.170 1.201 H5 MFU 17 MFU H61 H61 H 0 1 N N N 1.322 -9.541 9.232 2.678 0.057 2.318 H61 MFU 18 MFU H62 H62 H 0 1 N N N 2.204 -7.933 9.076 3.135 -0.708 0.777 H62 MFU 19 MFU H63 H63 H 0 1 N N N 0.688 -8.071 8.324 3.232 1.060 0.956 H63 MFU 20 MFU HO2 HO2 H 0 1 N Y N 5.600 -9.141 3.943 -2.910 -1.105 -0.683 HO2 MFU 21 MFU HO3 HO3 H 0 1 N Y N 3.088 -6.966 4.022 -1.180 0.728 -2.946 HO3 MFU 22 MFU HO4 HO4 H 0 1 N Y N 2.845 -6.701 7.784 2.710 -0.765 -1.050 HO4 MFU 23 MFU HM1 HM1 H 0 1 N N N 2.766 -13.390 6.023 -1.420 1.364 3.300 HM1 MFU 24 MFU HM2 HM2 H 0 1 N N N 4.262 -13.015 7.011 -1.713 -0.385 3.161 HM2 MFU 25 MFU HM3 HM3 H 0 1 N N N 2.773 -12.383 7.554 -0.059 0.255 3.011 HM3 MFU 26 # # 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 MFU C1 C2 SING N N 1 MFU C1 O1 SING N N 2 MFU C1 O5 SING N N 3 MFU C1 H1 SING N N 4 MFU C2 C3 SING N N 5 MFU C2 O2 SING N N 6 MFU C2 H2 SING N N 7 MFU C3 C4 SING N N 8 MFU C3 O3 SING N N 9 MFU C3 H3 SING N N 10 MFU C4 C5 SING N N 11 MFU C4 O4 SING N N 12 MFU C4 H4 SING N N 13 MFU C5 C6 SING N N 14 MFU C5 O5 SING N N 15 MFU C5 H5 SING N N 16 MFU C6 H61 SING N N 17 MFU C6 H62 SING N N 18 MFU C6 H63 SING N N 19 MFU O1 CM SING N N 20 MFU O2 HO2 SING N N 21 MFU O3 HO3 SING N N 22 MFU O4 HO4 SING N N 23 MFU CM HM1 SING N N 24 MFU CM HM2 SING N N 25 MFU CM HM3 SING N N 26 # # 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 MFU SMILES ACDLabs 10.04 "OC1C(O)C(O)C(OC1OC)C" MFU SMILES_CANONICAL CACTVS 3.341 "CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O" MFU SMILES CACTVS 3.341 "CO[CH]1O[CH](C)[CH](O)[CH](O)[CH]1O" MFU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O" MFU SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)OC)O)O)O" MFU InChI InChI 1.03 "InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1" MFU InChIKey InChI 1.03 OHWCAVRRXKJCRB-CXNFULCWSA-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 MFU "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 6-deoxy-alpha-L-galactopyranoside" MFU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R,5S,6S)-2-methoxy-6-methyl-oxane-3,4,5-triol" MFU "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LFucp[1Me]a MFU "COMMON NAME" GMML 1.0 1-methyl-a-L-fucopyranose MFU "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 o1-methyl-a-L-fucose # _pdbx_chem_comp_related.comp_id MFU _pdbx_chem_comp_related.related_comp_id FUC _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 MFU C1 FUC C1 "Carbohydrate core" 2 MFU C2 FUC C2 "Carbohydrate core" 3 MFU C3 FUC C3 "Carbohydrate core" 4 MFU C4 FUC C4 "Carbohydrate core" 5 MFU C5 FUC C5 "Carbohydrate core" 6 MFU C6 FUC C6 "Carbohydrate core" 7 MFU O1 FUC O1 "Carbohydrate core" 8 MFU O2 FUC O2 "Carbohydrate core" 9 MFU O3 FUC O3 "Carbohydrate core" 10 MFU O4 FUC O4 "Carbohydrate core" 11 MFU O5 FUC O5 "Carbohydrate core" 12 MFU H1 FUC H1 "Carbohydrate core" 13 MFU H2 FUC H2 "Carbohydrate core" 14 MFU H3 FUC H3 "Carbohydrate core" 15 MFU H4 FUC H4 "Carbohydrate core" 16 MFU H5 FUC H5 "Carbohydrate core" 17 MFU H61 FUC H61 "Carbohydrate core" 18 MFU H62 FUC H62 "Carbohydrate core" 19 MFU H63 FUC H63 "Carbohydrate core" 20 MFU HO2 FUC HO2 "Carbohydrate core" 21 MFU HO3 FUC HO3 "Carbohydrate core" 22 MFU HO4 FUC 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 MFU "CARBOHYDRATE ISOMER" L PDB ? MFU "CARBOHYDRATE RING" pyranose PDB ? MFU "CARBOHYDRATE ANOMER" alpha PDB ? MFU "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 MFU "Create component" 1999-07-08 PDBJ MFU "Modify descriptor" 2011-06-04 RCSB MFU "Other modification" 2020-07-03 RCSB MFU "Modify parent residue" 2020-07-17 RCSB MFU "Modify name" 2020-07-17 RCSB MFU "Modify synonyms" 2020-07-17 RCSB MFU "Modify linking type" 2020-07-17 RCSB MFU "Modify leaving atom flag" 2020-07-17 RCSB ##