data_GUZ
#

_chem_comp.id                                   GUZ
_chem_comp.name                                 "2-deoxy-2-fluoro-alpha-D-glucopyranuronic acid"
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H9 F O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;2-deoxy-2-fluoro-alpha-glucuronide; 2-deoxy-2-fluoro-alpha-D-glucuronic acid; 2-deoxy-2-fluoro-D-glucuronic acid;
2-deoxy-2-fluoro-glucuronic acid
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-02-08
_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                       196.130
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GUZ
_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       3VO0
_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  GUZ  2-deoxy-2-fluoro-alpha-glucuronide          PDB  ?  
2  GUZ  "2-deoxy-2-fluoro-alpha-D-glucuronic acid"  PDB  ?  
3  GUZ  "2-deoxy-2-fluoro-D-glucuronic acid"        PDB  ?  
4  GUZ  "2-deoxy-2-fluoro-glucuronic acid"          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
GUZ  C1    C1   C  0  1  N  N  S  33.968   1.133  34.190  -1.112   1.511  -0.103  C1    GUZ   1  
GUZ  C2    C2   C  0  1  N  N  R  34.714   0.494  33.022  -1.825   0.237  -0.562  C2    GUZ   2  
GUZ  F2    F2   F  0  1  N  N  N  33.755   0.161  32.085  -3.180   0.311  -0.222  F2    GUZ   3  
GUZ  C3    C3   C  0  1  N  N  S  35.399  -0.753  33.528  -1.189  -0.973   0.129  C3    GUZ   4  
GUZ  O3    O3   O  0  1  N  N  N  36.094  -1.381  32.459  -1.800  -2.173  -0.350  O3    GUZ   5  
GUZ  C4    C4   C  0  1  N  N  S  36.357  -0.320  34.637   0.310  -0.999  -0.188  C4    GUZ   6  
GUZ  O4    O4   O  0  1  N  N  N  36.920  -1.441  35.300   0.927  -2.082   0.511  O4    GUZ   7  
GUZ  C5    C5   C  0  1  N  N  S  35.681   0.581  35.684   0.941   0.323   0.257  C5    GUZ   8  
GUZ  C6    C6   C  0  1  N  N  N  36.722   1.194  36.617   2.403   0.329  -0.105  C6    GUZ   9  
GUZ  O6A   O6A  O  0  1  N  N  N  37.255   2.267  36.266   2.821   1.119  -0.918  O6A   GUZ  10  
GUZ  O6B   O6B  O  0  1  N  N  N  37.013   0.601  37.686   3.242  -0.544   0.475  O6B   GUZ  11  
GUZ  O5    O5   O  0  1  N  N  N  34.944   1.627  35.063   0.283   1.408  -0.399  O5    GUZ  12  
GUZ  O1    O1   O  0  1  N  Y  N  32.934   0.549  35.006  -1.288   1.674   1.306  O1    GUZ  13  
GUZ  H1    H1   H  0  1  N  N  N  33.502   2.026  33.747  -1.532   2.371  -0.624  H1    GUZ  14  
GUZ  H2    H2   H  0  1  N  N  N  35.457   1.199  32.621  -1.725   0.133  -1.643  H2    GUZ  15  
GUZ  H3    H3   H  0  1  N  N  N  34.646  -1.434  33.951  -1.332  -0.894   1.207  H3    GUZ  16  
GUZ  HO3   H4   H  0  1  N  Y  N  36.525  -2.165  32.778  -2.752  -2.221  -0.188  HO3   GUZ  17  
GUZ  H4    H5   H  0  1  N  N  N  37.164   0.263  34.170   0.453  -1.129  -1.261  H4    GUZ  18  
GUZ  HO4   H6   H  0  1  N  Y  N  37.510  -1.143  35.982   1.878  -2.158   0.356  HO4   GUZ  19  
GUZ  H5    H7   H  0  1  N  N  N  35.003  -0.042  36.286   0.833   0.432   1.337  H5    GUZ  20  
GUZ  HO6B  H8   H  0  0  N  N  N  37.678   1.095  38.152   4.171  -0.502   0.211  HO6B  GUZ  21  
GUZ  HO1   H9   H  0  1  N  Y  N  32.652   1.178  35.659  -0.861   2.463   1.667  HO1   GUZ  22  
#   #
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
GUZ  F2   C2    SING  N  N   1  
GUZ  O3   C3    SING  N  N   2  
GUZ  C2   C3    SING  N  N   3  
GUZ  C2   C1    SING  N  N   4  
GUZ  C3   C4    SING  N  N   5  
GUZ  C1   O1    SING  N  N   6  
GUZ  C1   O5    SING  N  N   7  
GUZ  C4   O4    SING  N  N   8  
GUZ  C4   C5    SING  N  N   9  
GUZ  O5   C5    SING  N  N  10  
GUZ  C5   C6    SING  N  N  11  
GUZ  O6A  C6    DOUB  N  N  12  
GUZ  C6   O6B   SING  N  N  13  
GUZ  C1   H1    SING  N  N  14  
GUZ  C2   H2    SING  N  N  15  
GUZ  C3   H3    SING  N  N  16  
GUZ  O3   HO3   SING  N  N  17  
GUZ  C4   H4    SING  N  N  18  
GUZ  O4   HO4   SING  N  N  19  
GUZ  C5   H5    SING  N  N  20  
GUZ  O6B  HO6B  SING  N  N  21  
GUZ  O1   HO1   SING  N  N  22  
#   #
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
GUZ  SMILES            ACDLabs               12.01  "FC1C(O)C(O)C(OC1O)C(=O)O"  
GUZ  InChI             InChI                 1.03   "InChI=1S/C6H9FO6/c7-1-2(8)3(9)4(5(10)11)13-6(1)12/h1-4,6,8-9,12H,(H,10,11)/t1-,2-,3+,4+,6+/m1/s1"  
GUZ  InChIKey          InChI                 1.03   LDVYRSUUUDDWHG-CLQWQSTFSA-N  
GUZ  SMILES_CANONICAL  CACTVS                3.370  "O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1F)C(O)=O"  
GUZ  SMILES            CACTVS                3.370  "O[CH]1O[CH]([CH](O)[CH](O)[CH]1F)C(O)=O"  
GUZ  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "[C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1F)O)C(=O)O)O)O"  
GUZ  SMILES            "OpenEye OEToolkits"  1.7.6  "C1(C(C(OC(C1F)O)C(=O)O)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
GUZ  "SYSTEMATIC NAME"            ACDLabs               12.01  "2-deoxy-2-fluoro-alpha-D-glucopyranuronic acid"  
GUZ  "SYSTEMATIC NAME"            "OpenEye OEToolkits"  1.7.6  "(2S,3S,4S,5R,6S)-5-fluoranyl-3,4,6-tris(oxidanyl)oxane-2-carboxylic acid"  
GUZ  "IUPAC CARBOHYDRATE SYMBOL"  PDB-CARE              1.0    a-D-GlcpA2fluoro  
#   #
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
GUZ  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
GUZ  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
GUZ  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
GUZ  "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
GUZ  "Create component"          2012-02-08  PDBJ  
GUZ  "Other modification"        2020-07-03  RCSB  
GUZ  "Modify synonyms"           2020-07-17  RCSB  
GUZ  "Modify linking type"       2020-07-17  RCSB  
GUZ  "Modify atom id"            2020-07-17  RCSB  
GUZ  "Modify component atom id"  2020-07-17  RCSB  
GUZ  "Modify leaving atom flag"  2020-07-17  RCSB  
##
