data_G3F
#

_chem_comp.id                                   G3F
_chem_comp.name                                 3-deoxy-3-fluoro-beta-D-glucopyranose
_chem_comp.type                                 "D-saccharide, beta linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H11 F O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3-deoxy-3-fluoro-beta-D-glucose; 3-deoxy-3-fluoro-D-glucose; 3-deoxy-3-fluoro-glucose"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-11-16
_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                       182.147
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G3F
_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       3PL8
_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  G3F  3-deoxy-3-fluoro-beta-D-glucose  PDB  ?  
2  G3F  3-deoxy-3-fluoro-D-glucose       PDB  ?  
3  G3F  3-deoxy-3-fluoro-glucose         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
G3F  C1   C1   C  0  1  N  N  R  66.207  58.689  43.855   0.652  -1.439   0.269  C1   G3F   1  
G3F  O1   O1   O  0  1  N  Y  N  66.472  57.602  42.994   1.121  -2.698  -0.217  O1   G3F   2  
G3F  C2   C2   C  0  1  N  N  S  66.065  59.913  43.002   1.580  -0.325  -0.222  C2   G3F   3  
G3F  O2   O2   O  0  1  N  N  N  67.244  60.244  42.353   2.892  -0.526   0.309  O2   G3F   4  
G3F  C3   C3   C  0  1  N  N  S  65.643  61.082  43.888   1.038   1.027   0.252  C3   G3F   5  
G3F  F3   F3   F  0  1  N  N  N  65.436  62.212  43.045   1.840   2.056  -0.253  F3   G3F   6  
G3F  C4   C4   C  0  1  N  N  R  64.331  60.754  44.589  -0.396   1.198  -0.259  C4   G3F   7  
G3F  O4   O4   O  0  1  N  N  N  63.953  61.825  45.456  -0.937   2.423   0.238  O4   G3F   8  
G3F  C5   C5   C  0  1  N  N  R  64.478  59.466  45.351  -1.247   0.025   0.234  C5   G3F   9  
G3F  O5   O5   O  0  1  N  N  N  64.938  58.426  44.452  -0.671  -1.203  -0.216  O5   G3F  10  
G3F  C6   C6   C  0  1  N  N  N  63.184  58.945  45.873  -2.667   0.156  -0.322  C6   G3F  11  
G3F  O6   O6   O  0  1  N  N  N  63.370  57.916  46.867  -3.491  -0.872   0.230  O6   G3F  12  
G3F  H1   H1   H  0  1  N  N  N  66.996  58.825  44.609   0.643  -1.450   1.359  H1   G3F  13  
G3F  HO1  HO1  H  0  1  N  Y  N  66.568  56.808  43.506   0.579  -3.451   0.056  HO1  G3F  14  
G3F  H2   H2   H  0  1  N  N  N  65.309  59.701  42.232   1.622  -0.339  -1.312  H2   G3F  15  
G3F  HO2  HO2  H  0  1  N  Y  N  67.108  61.023  41.826   3.295  -1.367   0.052  HO2  G3F  16  
G3F  H3   H3   H  0  1  N  N  N  66.417  61.282  44.643   1.044   1.060   1.342  H3   G3F  17  
G3F  H4   H4   H  0  1  N  N  N  63.535  60.630  43.840  -0.394   1.214  -1.349  H4   G3F  18  
G3F  HO4  HO4  H  0  1  N  Y  N  63.134  61.610  45.887  -0.443   3.209  -0.032  HO4  G3F  19  
G3F  H5   H5   H  0  1  N  N  N  65.169  59.690  46.177  -1.281   0.033   1.323  H5   G3F  20  
G3F  H61  H6   H  0  1  N  N  N  62.631  59.778  46.331  -3.073   1.131  -0.054  H61  G3F  21  
G3F  H62  H6A  H  0  1  N  N  N  62.613  58.522  45.034  -2.642   0.059  -1.408  H62  G3F  22  
G3F  HO6  HO6  H  0  1  N  N  N  62.523  57.613  47.172  -4.407  -0.850  -0.079  HO6  G3F  23  
#   #
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
G3F  O1  C1   SING  N  N   1  
G3F  C2  C1   SING  N  N   2  
G3F  C1  O5   SING  N  N   3  
G3F  C1  H1   SING  N  N   4  
G3F  O1  HO1  SING  N  N   5  
G3F  O2  C2   SING  N  N   6  
G3F  C2  C3   SING  N  N   7  
G3F  C2  H2   SING  N  N   8  
G3F  O2  HO2  SING  N  N   9  
G3F  F3  C3   SING  N  N  10  
G3F  C3  C4   SING  N  N  11  
G3F  C3  H3   SING  N  N  12  
G3F  C4  C5   SING  N  N  13  
G3F  C4  O4   SING  N  N  14  
G3F  C4  H4   SING  N  N  15  
G3F  O4  HO4  SING  N  N  16  
G3F  O5  C5   SING  N  N  17  
G3F  C5  C6   SING  N  N  18  
G3F  C5  H5   SING  N  N  19  
G3F  C6  O6   SING  N  N  20  
G3F  C6  H61  SING  N  N  21  
G3F  C6  H62  SING  N  N  22  
G3F  O6  HO6  SING  N  N  23  
#   #
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
G3F  SMILES            ACDLabs               12.01  "FC1C(O)C(OC(O)C1O)CO"  
G3F  SMILES_CANONICAL  CACTVS                3.370  "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O"  
G3F  SMILES            CACTVS                3.370  "OC[CH]1O[CH](O)[CH](O)[CH](F)[CH]1O"  
G3F  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)F)O)O"  
G3F  SMILES            "OpenEye OEToolkits"  1.7.0  "C(C1C(C(C(C(O1)O)O)F)O)O"  
G3F  InChI             InChI                 1.03   "InChI=1S/C6H11FO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1H2/t2-,3+,4-,5-,6-/m1/s1"  
G3F  InChIKey          InChI                 1.03   BUMRBAMACDBPKO-AIECOIEWSA-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
G3F  "SYSTEMATIC NAME"            ACDLabs               12.01  3-deoxy-3-fluoro-beta-D-glucopyranose  
G3F  "SYSTEMATIC NAME"            "OpenEye OEToolkits"  1.7.0  "(2R,3S,4S,5R,6R)-4-fluoro-6-(hydroxymethyl)oxane-2,3,5-triol"  
G3F  "IUPAC CARBOHYDRATE SYMBOL"  PDB-CARE              1.0    b-D-Glcp3fluoro  
#   #
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
G3F  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
G3F  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
G3F  "CARBOHYDRATE ANOMER"                  beta      PDB  ?  
G3F  "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
G3F  "Create component"          2010-11-16  RCSB  
G3F  "Modify descriptor"         2011-06-04  RCSB  
G3F  "Other modification"        2020-07-03  RCSB  
G3F  "Modify synonyms"           2020-07-17  RCSB  
G3F  "Modify internal type"      2020-07-17  RCSB  
G3F  "Modify linking type"       2020-07-17  RCSB  
G3F  "Modify atom id"            2020-07-17  RCSB  
G3F  "Modify component atom id"  2020-07-17  RCSB  
G3F  "Modify leaving atom flag"  2020-07-17  RCSB  
##
