data_BXF # _chem_comp.id BXF _chem_comp.name 2-deoxy-2-fluoro-beta-D-xylopyranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H9 F O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-deoxy-2-fluoro-beta-D-xylose; 2-deoxy-2-fluoro-D-xylose; 2-deoxy-2-fluoro-xylose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-09 _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 152.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BXF _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 3VPL _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 BXF 2-deoxy-2-fluoro-beta-D-xylose PDB ? 2 BXF 2-deoxy-2-fluoro-D-xylose PDB ? 3 BXF 2-deoxy-2-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 BXF C1 C1 C 0 1 N N R -11.544 -10.259 -5.055 -1.373 -0.562 -0.269 C1 BXF 1 BXF O1 O1 O 0 1 N Y N -12.512 -10.103 -6.064 -2.721 -0.623 0.202 O1 BXF 2 BXF C2 C2 C 0 1 N N R -10.570 -11.267 -5.370 -0.713 0.723 0.238 C2 BXF 3 BXF F F F 0 1 N N N -11.144 -12.479 -5.443 -1.389 1.832 -0.283 F BXF 4 BXF C3 C3 C 0 1 N N S -9.472 -11.297 -4.337 0.748 0.752 -0.221 C3 BXF 5 BXF O3 O3 O 0 1 N N N -8.333 -12.071 -4.786 1.392 1.913 0.309 O3 BXF 6 BXF C4 C4 C 0 1 N N R -8.924 -9.885 -3.985 1.457 -0.506 0.290 C4 BXF 7 BXF O4 O4 O 0 1 N N N -8.238 -9.475 -2.753 2.802 -0.525 -0.192 O4 BXF 8 BXF C5 C5 C 0 1 N N N -10.025 -8.949 -3.754 0.713 -1.743 -0.218 C5 BXF 9 BXF O5 O5 O 0 1 N N N -10.810 -9.021 -4.839 -0.647 -1.692 0.217 O5 BXF 10 BXF H1 H1 H 0 1 N N N -12.045 -10.535 -4.115 -1.369 -0.568 -1.359 H1 BXF 11 BXF H2 H2 H 0 1 N N N -10.109 -11.015 -6.336 -0.755 0.750 1.327 H2 BXF 12 BXF H3 H3 H 0 1 N N N -9.873 -11.743 -3.415 0.788 0.778 -1.310 H3 BXF 13 BXF H4 H4 H 0 1 N N N -8.338 -9.533 -4.847 1.461 -0.504 1.380 H4 BXF 14 BXF HO4 HO4 H 0 1 N N N -8.013 -8.554 -2.807 3.311 -1.296 0.093 HO4 BXF 15 BXF H51 H51 H 0 1 N N N -10.589 -9.238 -2.855 0.745 -1.765 -1.308 H51 BXF 16 BXF H52 H52 H 0 1 N N N -9.637 -7.927 -3.631 1.188 -2.641 0.177 H52 BXF 17 BXF HO1 HO1 H 0 1 N Y N -13.130 -9.428 -5.809 -3.201 -1.413 -0.081 HO1 BXF 18 BXF HO3 HO3 H 0 1 N Y N -7.663 -12.069 -4.113 0.990 2.747 0.032 HO3 BXF 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 BXF C1 O1 SING N N 1 BXF C1 C2 SING N N 2 BXF C1 O5 SING N N 3 BXF C2 F SING N N 4 BXF C2 C3 SING N N 5 BXF C3 O3 SING N N 6 BXF C3 C4 SING N N 7 BXF C4 O4 SING N N 8 BXF C4 C5 SING N N 9 BXF C5 O5 SING N N 10 BXF C1 H1 SING N N 11 BXF C2 H2 SING N N 12 BXF C3 H3 SING N N 13 BXF C4 H4 SING N N 14 BXF O4 HO4 SING N N 15 BXF C5 H51 SING N N 16 BXF C5 H52 SING N N 17 BXF O1 HO1 SING N N 18 BXF O3 HO3 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 BXF SMILES ACDLabs 12.01 "FC1C(O)C(O)COC1O" BXF InChI InChI 1.03 "InChI=1S/C5H9FO4/c6-3-4(8)2(7)1-10-5(3)9/h2-5,7-9H,1H2/t2-,3-,4+,5-/m1/s1" BXF InChIKey InChI 1.03 YVMHSZGJGHRGOD-SQOUGZDYSA-N BXF SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1CO[C@@H](O)[C@H](F)[C@H]1O" BXF SMILES CACTVS 3.370 "O[CH]1CO[CH](O)[CH](F)[CH]1O" BXF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@H]([C@@H]([C@H]([C@@H](O1)O)F)O)O" BXF SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(C(C(O1)O)F)O)O" # # 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 BXF "SYSTEMATIC NAME" ACDLabs 12.01 2-deoxy-2-fluoro-beta-D-xylopyranose BXF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R,4S,5R)-3-fluoranyloxane-2,4,5-triol" BXF "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Xylp2fluoro # # 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 BXF "CARBOHYDRATE ISOMER" D PDB ? BXF "CARBOHYDRATE RING" pyranose PDB ? BXF "CARBOHYDRATE ANOMER" beta PDB ? BXF "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 BXF "Create component" 2012-03-09 PDBJ BXF "Initial release" 2013-03-06 RCSB BXF "Other modification" 2020-07-03 RCSB BXF "Modify synonyms" 2020-07-17 RCSB BXF "Modify linking type" 2020-07-17 RCSB BXF "Modify leaving atom flag" 2020-07-17 RCSB ##