data_2FG
# 
_chem_comp.id                                    2FG 
_chem_comp.name                                  2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE 
_chem_comp.type                                  SACCHARIDE 
_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                     2001-10-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                     2FG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1JZ2 
_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 
2FG C1  C1  C 0 1 N N S 12.842 20.674 19.695 2.309  0.161  -3.119 C1  2FG 1  
2FG C2  C2  C 0 1 N N R 12.604 21.984 18.984 2.194  1.428  -2.275 C2  2FG 2  
2FG C3  C3  C 0 1 N N S 13.874 22.833 19.157 1.630  1.118  -0.894 C3  2FG 3  
2FG C4  C4  C 0 1 N N R 14.090 23.142 20.647 0.353  0.284  -0.998 C4  2FG 4  
2FG C5  C5  C 0 1 N N R 14.134 21.825 21.417 0.614  -0.956 -1.860 C5  2FG 5  
2FG C6  C6  C 0 1 N N N 13.965 22.187 22.888 -0.642 -1.795 -2.063 C6  2FG 6  
2FG O1  O1  O 0 1 N Y N ?      ?      ?      2.715  0.500  -4.444 O1  2FG 7  
2FG F2  F2  F 0 1 N N N 12.342 21.786 17.615 3.445  1.948  -2.112 F2  2FG 8  
2FG O3  O3  O 0 1 N N N 13.737 24.073 18.488 1.346  2.329  -0.202 O3  2FG 9  
2FG O4  O4  O 0 1 N N N 12.922 23.848 21.102 -0.681 1.063  -1.603 O4  2FG 10 
2FG O5  O5  O 0 1 N N N 12.971 21.004 21.059 1.079  -0.563 -3.157 O5  2FG 11 
2FG O6  O6  O 0 1 N N N 15.113 22.914 23.402 -0.316 -2.909 -2.875 O6  2FG 12 
2FG H1  H1  H 0 1 N N N 13.632 19.941 19.914 3.092  -0.492 -2.716 H1  2FG 13 
2FG H2  H2  H 0 1 N N N 11.712 22.493 19.418 1.598  2.194  -2.785 H2  2FG 14 
2FG H3  H3  H 0 1 N N N 14.731 22.257 18.735 2.382  0.581  -0.305 H3  2FG 15 
2FG H4  H4  H 0 1 N N N 15.028 23.724 20.798 -0.002 0.005  0.000  H4  2FG 16 
2FG H5  H5  H 0 1 N N N 15.079 21.276 21.197 1.377  -1.590 -1.392 H5  2FG 17 
2FG H61 1H6 H 0 1 N N N 13.018 22.749 23.060 -1.411 -1.202 -2.558 H61 2FG 18 
2FG H62 2H6 H 0 1 N N N 13.747 21.284 23.505 -1.014 -2.149 -1.101 H62 2FG 19 
2FG HO1 HO1 H 0 1 N N N 14.076 19.035 19.628 3.336  -0.189 -4.726 HO1 2FG 20 
2FG HO3 HO3 H 0 1 N N N 14.521 24.597 18.594 1.567  3.054  -0.808 HO3 2FG 21 
2FG HO4 HO4 H 0 1 N N N 13.055 24.039 22.023 -0.422 1.187  -2.528 HO4 2FG 22 
2FG HO6 HO6 H 0 1 N N N 15.007 23.139 24.318 -0.929 -3.624 -2.637 HO6 2FG 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 
2FG C1 C2  SING N N 1  
2FG C1 O1  SING N N 2  
2FG C1 O5  SING N N 3  
2FG C1 H1  SING N N 4  
2FG C2 C3  SING N N 5  
2FG C2 F2  SING N N 6  
2FG C2 H2  SING N N 7  
2FG C3 C4  SING N N 8  
2FG C3 O3  SING N N 9  
2FG C3 H3  SING N N 10 
2FG C4 C5  SING N N 11 
2FG C4 O4  SING N N 12 
2FG C4 H4  SING N N 13 
2FG C5 C6  SING N N 14 
2FG C5 O5  SING N N 15 
2FG C5 H5  SING N N 16 
2FG C6 O6  SING N N 17 
2FG C6 H61 SING N N 18 
2FG C6 H62 SING N N 19 
2FG O1 HO1 SING N N 20 
2FG O3 HO3 SING N N 21 
2FG O4 HO4 SING N N 22 
2FG 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 
2FG SMILES           ACDLabs              10.04 FC1C(O)C(O)C(OC1O)CO                                                                
2FG InChI            InChI                1.02b InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 
2FG InChIKey         InChI                1.02b ZCXUVYAZINUVJD-VFUOTHLCBN                                                           
2FG SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O                                          
2FG SMILES           CACTVS               3.341 OC[CH]1O[CH](O)[CH](F)[CH](O)[CH]1O                                                 
2FG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)F)O)O)O                                    
2FG SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)F)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 
2FG "SYSTEMATIC NAME" ACDLabs              10.04 2-deoxy-2-fluoro-beta-D-galactopyranose                      
2FG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5R,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol 
# 
