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  
##
