data_XYF # _chem_comp.id XYF _chem_comp.name "5(R)-fluoro-beta-D-xylopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H8 F O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5(R)-fluoro-beta-D-xylose; 5(R)-fluoro-D-xylose; 5(R)-fluoro-xylose" _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2004-10-23 _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 167.112 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XYF _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 1XSK _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 XYF "5(R)-fluoro-beta-D-xylose" PDB ? 2 XYF "5(R)-fluoro-D-xylose" PDB ? 3 XYF "5(R)-fluoro-xylose" 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 XYF O3 O3 O 0 1 N N N 108.031 62.571 109.673 1.766 -1.663 -0.734 O3 XYF 1 XYF C3 C3 C 0 1 N N R 109.296 63.237 109.630 2.105 -0.356 -0.266 C3 XYF 2 XYF C2 C4 C 0 1 N N S 110.268 62.521 108.690 2.403 0.542 -1.462 C2 XYF 3 XYF O2 O4 O 0 1 N N N 110.393 61.156 109.099 3.644 0.137 -2.034 O2 XYF 4 XYF C1 C5 C 0 1 N N R 111.634 63.213 108.757 2.501 1.995 -1.033 C1 XYF 5 XYF F5 F5 F 0 1 N N N 112.340 62.924 107.642 2.586 2.767 -2.153 F5 XYF 6 XYF O5 O5 O 0 1 N N N 111.530 64.642 108.913 1.327 2.406 -0.345 O5 XYF 7 XYF C5 C1 C 0 1 N N S 110.308 65.202 108.399 1.112 1.689 0.884 C5 XYF 8 XYF C4 C2 C 0 1 N N R 109.114 64.701 109.218 0.929 0.183 0.559 C4 XYF 9 XYF O4 O2 O 0 1 N N N 108.962 65.478 110.409 0.847 -0.580 1.767 O4 XYF 10 XYF O1 O1 O -1 1 N Y N ? ? ? -0.020 2.135 1.401 O1 XYF 11 XYF HO3 HO3 H 0 1 N Y N 107.428 63.016 110.257 2.463 -1.919 -1.356 HO3 XYF 12 XYF H3 H3 H 0 1 N N N 109.737 63.210 110.654 2.995 -0.478 0.362 H3 XYF 13 XYF H2 H4 H 0 1 N N N 109.887 62.560 107.643 1.636 0.420 -2.235 H2 XYF 14 XYF HO2 HO4 H 0 1 N Y N 110.997 60.711 108.515 3.669 -0.831 -1.983 HO2 XYF 15 XYF H1 H5 H 0 1 N N N 112.158 62.825 109.662 3.395 2.200 -0.434 H1 XYF 16 XYF H51 H1 H 0 1 N N N 110.822 66.168 108.184 2.036 1.785 1.473 H51 XYF 17 XYF H4 H2 H 0 1 N N N 108.211 64.799 108.571 -0.001 0.001 0.001 H4 XYF 18 XYF HO4 HO2 H 0 1 N N N 108.849 66.386 110.154 0.346 -0.039 2.395 HO4 XYF 19 # # 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 XYF O3 C3 SING N N 1 XYF O3 HO3 SING N N 2 XYF C3 C2 SING N N 3 XYF C3 C4 SING N N 4 XYF C3 H3 SING N N 5 XYF C2 O2 SING N N 6 XYF C2 C1 SING N N 7 XYF C2 H2 SING N N 8 XYF O2 HO2 SING N N 9 XYF C1 F5 SING N N 10 XYF C1 O5 SING N N 11 XYF C1 H1 SING N N 12 XYF O5 C5 SING N N 13 XYF C5 C4 SING N N 14 XYF C5 O1 SING N N 15 XYF C5 H51 SING N N 16 XYF C4 O4 SING N N 17 XYF C4 H4 SING N N 18 XYF O4 HO4 SING N N 19 # # 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 XYF SMILES ACDLabs 10.04 "[O-]C1OC(F)C(O)C(O)C1O" XYF SMILES_CANONICAL CACTVS 3.341 "O[C@H]1[C@H]([O-])O[C@H](F)[C@@H](O)[C@@H]1O" XYF SMILES CACTVS 3.341 "O[CH]1[CH]([O-])O[CH](F)[CH](O)[CH]1O" XYF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O)F)[O-])O)O" XYF SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C(OC(C1O)F)[O-])O)O" XYF InChI InChI 1.03 "InChI=1S/C5H8FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-9H/q-1/t1-,2-,3+,4-,5?/m0/s1" XYF InChIKey InChI 1.03 CSWSGZBYLQUXQI-ZAMRNKCBSA-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 XYF "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R,4R,5S,6R)-6-fluoro-3,4,5-trihydroxytetrahydro-2H-pyran-2-olate (non-preferred name)" XYF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5S,6R)-6-fluoro-3,4,5-trihydroxy-oxan-2-olate" # # 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 XYF "CARBOHYDRATE ISOMER" D PDB ? XYF "CARBOHYDRATE RING" pyranose PDB ? XYF "CARBOHYDRATE ANOMER" beta PDB ? XYF "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 XYF "Create component" 2004-10-23 RCSB XYF "Modify descriptor" 2011-06-04 RCSB XYF "Other modification" 2020-07-03 RCSB XYF "Modify name" 2020-07-17 RCSB XYF "Modify synonyms" 2020-07-17 RCSB XYF "Modify internal type" 2020-07-17 RCSB XYF "Modify linking type" 2020-07-17 RCSB XYF "Modify atom id" 2020-07-17 RCSB XYF "Modify component atom id" 2020-07-17 RCSB XYF "Modify leaving atom flag" 2020-07-17 RCSB ##