data_TUP
#

_chem_comp.id                                   TUP
_chem_comp.name                                 3-deoxy-3-fluoro-alpha-D-glucopyranose
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H11 F O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-31
_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                    TUP
_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       6F9L
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
TUP  F3   F3   F  0  1  N  N  N   8.639  13.288  12.499   2.071  -1.790   0.122  F3   TUP   1  
TUP  C3   C3   C  0  1  N  N  S   9.805  13.171  11.777   1.176  -0.766  -0.208  C3   TUP   2  
TUP  C2   C2   C  0  1  N  N  S  10.298  11.731  11.940   1.555   0.509   0.551  C2   TUP   3  
TUP  O2   O2   O  0  1  N  N  N   9.316  10.822  11.414   2.850   0.946   0.136  O2   TUP   4  
TUP  C1   C1   C  0  1  N  N  S  11.657  11.533  11.259   0.525   1.600   0.246  C1   TUP   5  
TUP  O1   O1   O  0  1  N  Y  N  11.550  11.692   9.844   0.551   1.902  -1.151  O1   TUP   6  
TUP  O5   O5   O  0  1  N  N  N  12.590  12.474  11.803  -0.778   1.138   0.609  O5   TUP   7  
TUP  C5   C5   C  0  1  N  N  R  12.246  13.860  11.623  -1.204  -0.025  -0.103  C5   TUP   8  
TUP  C6   C6   C  0  1  N  N  N  13.379  14.716  12.200  -2.616  -0.408   0.345  C6   TUP   9  
TUP  O6   O6   O  0  1  N  N  N  13.444  14.639  13.638  -3.532   0.622  -0.030  O6   TUP  10  
TUP  C4   C4   C  0  1  N  N  R  10.868  14.187  12.231  -0.244  -1.181   0.188  C4   TUP  11  
TUP  O4   O4   O  0  1  N  N  N  10.502  15.542  11.870  -0.635  -2.329  -0.568  O4   TUP  12  
TUP  H3   H3   H  0  1  N  N  N   9.607  13.344  10.709   1.217  -0.578  -1.281  H3   TUP  13  
TUP  H2   H2   H  0  1  N  N  N  10.428  11.538  13.015   1.564   0.306   1.622  H2   TUP  14  
TUP  HO2  HO2  H  0  1  N  Y  N   9.624   9.929  11.516   3.155   1.750   0.577  HO2  TUP  15  
TUP  H1   H1   H  0  1  N  N  N  12.001  10.513  11.484   0.765   2.497   0.817  H1   TUP  16  
TUP  HO1  HO1  H  0  1  N  Y  N  12.403  11.565   9.445  -0.078   2.587  -1.416  HO1  TUP  17  
TUP  H5   H5   H  0  1  N  N  N  12.188  14.071  10.545  -1.207   0.185  -1.173  H5   TUP  18  
TUP  H61  H61  H  0  1  N  N  N  14.335  14.365  11.783  -2.907  -1.345  -0.131  H61  TUP  19  
TUP  H62  H62  H  0  1  N  N  N  13.214  15.764  11.909  -2.632  -0.532   1.428  H62  TUP  20  
TUP  HO6  HO6  H  0  1  N  Y  N  14.157  15.182  13.953  -4.448   0.445   0.223  HO6  TUP  21  
TUP  H4   H4   H  0  1  N  N  N  10.956  14.118  13.325  -0.271  -1.418   1.252  H4   TUP  22  
TUP  HO4  HO4  H  0  1  N  Y  N  11.177  16.142  12.164  -0.066  -3.099  -0.435  HO4  TUP  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
TUP  F3  C3   SING  N  N   1  
TUP  C3  C2   SING  N  N   2  
TUP  C3  C4   SING  N  N   3  
TUP  C2  C1   SING  N  N   4  
TUP  C2  O2   SING  N  N   5  
TUP  C1  O1   SING  N  N   6  
TUP  C1  O5   SING  N  N   7  
TUP  O5  C5   SING  N  N   8  
TUP  C5  C4   SING  N  N   9  
TUP  C5  C6   SING  N  N  10  
TUP  C6  O6   SING  N  N  11  
TUP  C4  O4   SING  N  N  12  
TUP  C3  H3   SING  N  N  13  
TUP  C2  H2   SING  N  N  14  
TUP  O2  HO2  SING  N  N  15  
TUP  C1  H1   SING  N  N  16  
TUP  O1  HO1  SING  N  N  17  
TUP  C5  H5   SING  N  N  18  
TUP  C6  H61  SING  N  N  19  
TUP  C6  H62  SING  N  N  20  
TUP  O6  HO6  SING  N  N  21  
TUP  C4  H4   SING  N  N  22  
TUP  O4  HO4  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
TUP  SMILES            ACDLabs               12.01  "FC1C(C(O)OC(C1O)CO)O"  
TUP  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"  
TUP  InChIKey          InChI                 1.03   BUMRBAMACDBPKO-RXRWUWDJSA-N  
TUP  SMILES_CANONICAL  CACTVS                3.385  "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](F)[C@@H]1O"  
TUP  SMILES            CACTVS                3.385  "OC[CH]1O[CH](O)[CH](O)[CH](F)[CH]1O"  
TUP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)F)O)O"  
TUP  SMILES            "OpenEye OEToolkits"  2.0.7  "C(C1C(C(C(C(O1)O)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
TUP  "SYSTEMATIC NAME"  ACDLabs               12.01  3-deoxy-3-fluoro-alpha-D-glucopyranose  
TUP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S},3~{S},4~{S},5~{R},6~{R})-4-fluoranyl-6-(hydroxymethyl)oxane-2,3,5-triol"  
#   #
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
TUP  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
TUP  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
TUP  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
TUP  "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
TUP  "Create component"  2020-03-31  RCSB  
TUP  "Initial release"   2020-07-29  RCSB  
##
