data_FUF # _chem_comp.id FUF _chem_comp.name 2-deoxy-2-fluoro-beta-L-fucopyranose _chem_comp.type "L-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H11 F O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2,6-DIDEOXY-2-FLUORO-BETA-L-LYXO-HEXOPYRANOSE; 2,6-dideoxy-2-fluoro-beta-L-galactopyranose; 2-deoxy-2-fluoro-beta-L-fucose; 2-deoxy-2-fluoro-L-fucose; 2-deoxy-2-fluoro-fucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-14 _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 166.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FUF _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 ? _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 FUF "2,6-DIDEOXY-2-FLUORO-BETA-L-LYXO-HEXOPYRANOSE" PDB ? 2 FUF "2,6-dideoxy-2-fluoro-beta-L-galactopyranose" PDB ? 3 FUF 2-deoxy-2-fluoro-beta-L-fucose PDB ? 4 FUF 2-deoxy-2-fluoro-L-fucose PDB ? 5 FUF 2-deoxy-2-fluoro-fucose 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 FUF C1 C1 C 0 1 N N S -18.391 19.635 57.127 1.282 -0.207 -0.637 C1 FUF 1 FUF C2 C2 C 0 1 N N S -17.719 19.864 58.497 -0.092 0.183 -1.185 C2 FUF 2 FUF C3 C3 C 0 1 N N R -18.660 20.717 59.377 -1.176 -0.533 -0.372 C3 FUF 3 FUF C4 C4 C 0 1 N N S -19.991 19.965 59.556 -0.955 -0.227 1.113 C4 FUF 4 FUF C5 C5 C 0 1 N N S -20.561 19.673 58.147 0.483 -0.588 1.488 C5 FUF 5 FUF C6 C6 C 0 1 N N N -21.874 18.880 58.167 0.704 -0.321 2.978 C6 FUF 6 FUF O1 O1 O 0 1 N Y N -17.562 18.913 56.245 2.299 0.433 -1.409 O1 FUF 7 FUF F2 F2 F 0 1 N N N -16.466 20.528 58.326 -0.185 -0.194 -2.528 F2 FUF 8 FUF O3 O3 O 0 1 N N N -18.095 20.935 60.654 -2.465 -0.065 -0.774 O3 FUF 9 FUF O4 O4 O 0 1 N N N -19.783 18.743 60.257 -1.182 1.162 1.355 O4 FUF 10 FUF O5 O5 O 0 1 N N N -19.617 18.951 57.358 1.393 0.201 0.724 O5 FUF 11 FUF H1 H1 H 0 1 N N N -18.577 20.604 56.640 1.404 -1.288 -0.702 H1 FUF 12 FUF H2 H2 H 0 1 N N N -17.533 18.896 58.985 -0.225 1.262 -1.100 H2 FUF 13 FUF H3 H3 H 0 1 N N N -18.818 21.688 58.884 -1.108 -1.607 -0.540 H3 FUF 14 FUF H4 H4 H 0 1 N N N -20.694 20.576 60.141 -1.646 -0.819 1.714 H4 FUF 15 FUF H5 H5 H 0 1 N N N -20.767 20.661 57.709 0.658 -1.644 1.279 H5 FUF 16 FUF H61 H6C1 H 0 1 N N N -21.652 17.803 58.164 1.728 -0.580 3.246 H61 FUF 17 FUF H62 H6C2 H 0 1 N N N -22.442 19.135 59.074 0.529 0.734 3.187 H62 FUF 18 FUF H63 H6C3 H 0 1 N N N -22.469 19.134 57.278 0.011 -0.926 3.562 H63 FUF 19 FUF HO1 HA H 0 1 N N N -17.695 17.942 56.387 3.148 0.158 -1.036 HO1 FUF 20 FUF HO3 HB H 0 1 N Y N -17.905 20.064 61.084 -2.554 -0.266 -1.716 HO3 FUF 21 FUF HO4 HC H 0 1 N Y N -20.658 18.341 60.487 -2.096 1.344 1.100 HO4 FUF 22 # # 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 FUF C1 C2 SING N N 1 FUF C1 O1 SING N N 2 FUF C1 O5 SING N N 3 FUF C1 H1 SING N N 4 FUF C2 C3 SING N N 5 FUF C2 F2 SING N N 6 FUF C2 H2 SING N N 7 FUF C3 C4 SING N N 8 FUF C3 O3 SING N N 9 FUF C3 H3 SING N N 10 FUF C4 C5 SING N N 11 FUF C4 O4 SING N N 12 FUF C4 H4 SING N N 13 FUF C5 C6 SING N N 14 FUF C5 O5 SING N N 15 FUF C5 H5 SING N N 16 FUF C6 H61 SING N N 17 FUF C6 H62 SING N N 18 FUF C6 H63 SING N N 19 FUF O1 HO1 SING N N 20 FUF O3 HO3 SING N N 21 FUF O4 HO4 SING N N 22 # # 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 FUF SMILES ACDLabs 10.04 "FC1C(O)C(O)C(OC1O)C" FUF SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O" FUF SMILES CACTVS 3.341 "C[CH]1O[CH](O)[CH](F)[CH](O)[CH]1O" FUF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)F)O)O" FUF SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)O)F)O)O" FUF InChI InChI 1.03 "InChI=1S/C6H11FO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2-,3-,4+,5-,6-/m0/s1" FUF InChIKey InChI 1.03 IRKXGKIPOMIQOD-QYESYBIKSA-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 FUF "SYSTEMATIC NAME" ACDLabs 10.04 "2,6-dideoxy-2-fluoro-beta-L-galactopyranose" FUF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4R,5S,6S)-3-fluoro-6-methyl-oxane-2,4,5-triol" FUF "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-L-Fucp2fluoro # # 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 FUF "CARBOHYDRATE ISOMER" L PDB ? FUF "CARBOHYDRATE RING" pyranose PDB ? FUF "CARBOHYDRATE ANOMER" beta PDB ? FUF "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 FUF "Create component" 2003-03-14 EBI FUF "Modify descriptor" 2011-06-04 RCSB FUF "Other modification" 2020-07-03 RCSB FUF "Modify name" 2020-07-17 RCSB FUF "Modify synonyms" 2020-07-17 RCSB FUF "Modify internal type" 2020-07-17 RCSB FUF "Modify linking type" 2020-07-17 RCSB FUF "Modify atom id" 2020-07-17 RCSB FUF "Modify component atom id" 2020-07-17 RCSB FUF "Modify leaving atom flag" 2020-07-17 RCSB ##