data_FFC
# 
_chem_comp.id                                    FFC 
_chem_comp.name                                  2-DEOXY-2-FLUORO-B-D-CELLOBIOSIDE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H21 F O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        344.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FFC 
_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        1E0V 
_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 
FFC O1A  O1A  O 0 1 N Y N 12.377 15.901 14.866 4.306  -0.514 -1.282 O1A  FFC 1  
FFC C1A  C1A  C 0 1 N N S 11.202 16.846 14.815 3.990  -0.734 0.094  C1A  FFC 2  
FFC C2A  C2A  C 0 1 N N R 10.738 17.081 16.234 2.781  -1.667 0.197  C2A  FFC 3  
FFC C3A  C3A  C 0 1 N N S 10.136 15.805 16.767 1.570  -0.995 -0.457 C3A  FFC 4  
FFC C4A  C4A  C 0 1 N N S 9.020  15.385 15.799 1.321  0.356  0.222  C4A  FFC 5  
FFC C5A  C5A  C 0 1 N N R 9.623  15.132 14.418 2.587  1.211  0.118  C5A  FFC 6  
FFC C6A  C6A  C 0 1 N N N 8.564  14.781 13.366 2.367  2.539  0.846  C6A  FFC 7  
FFC F2A  F2A  F 0 1 N N N 11.767 17.522 17.054 3.061  -2.869 -0.462 F2A  FFC 8  
FFC O3A  O3A  O 0 1 N N N 9.687  16.021 18.094 0.419  -1.827 -0.300 O3A  FFC 9  
FFC O4A  O4A  O 0 1 N N N 8.405  14.202 16.271 0.238  1.025  -0.428 O4A  FFC 10 
FFC O5A  O5A  O 0 1 N N N 10.210 16.349 13.968 3.681  0.515  0.717  O5A  FFC 11 
FFC O6A  O6A  O 0 1 N N N 7.655  15.879 13.289 3.503  3.383  0.650  O6A  FFC 12 
FFC C1B  C1B  C 0 1 N N S 6.986  14.217 16.156 -1.044 0.729  0.129  C1B  FFC 13 
FFC C2B  C2B  C 0 1 N N R 6.510  12.793 16.480 -2.109 1.589  -0.558 C2B  FFC 14 
FFC C3B  C3B  C 0 1 N N S 4.978  12.797 16.498 -3.487 1.224  0.001  C3B  FFC 15 
FFC C4B  C4B  C 0 1 N N S 4.425  13.872 17.420 -3.730 -0.274 -0.205 C4B  FFC 16 
FFC C5B  C5B  C 0 1 N N R 5.091  15.241 17.204 -2.602 -1.062 0.468  C5B  FFC 17 
FFC C6B  C6B  C 0 1 N N N 4.749  16.306 18.244 -2.805 -2.557 0.216  C6B  FFC 18 
FFC O2B  O2B  O 0 1 N N N 6.991  11.906 15.473 -1.842 2.971  -0.306 O2B  FFC 19 
FFC O3B  O3B  O 0 1 N N N 4.528  11.505 16.898 -4.495 1.970  -0.686 O3B  FFC 20 
FFC O4B  O4B  O 0 1 N N N 3.016  13.880 17.224 -4.982 -0.640 0.378  O4B  FFC 21 
FFC O5B  O5B  O 0 1 N N N 6.497  15.073 17.179 -1.346 -0.652 -0.076 O5B  FFC 22 
FFC O6B  O6B  O 0 1 N N N 5.265  15.987 19.513 -1.821 -3.300 0.939  O6B  FFC 23 
FFC H1A  H1A  H 0 1 N N N 11.483 17.819 14.385 4.845  -1.189 0.595  H1A  FFC 24 
FFC H2A  H2A  H 0 1 N N N 9.980  17.879 16.228 2.564  -1.867 1.246  H2A  FFC 25 
FFC H3A  H3A  H 0 1 N N N 10.866 14.984 16.821 1.767  -0.839 -1.517 H3A  FFC 26 
FFC H4A  H4A  H 0 1 N N N 8.267  16.184 15.733 1.075  0.196  1.272  H4A  FFC 27 
FFC H5A  H5A  H 0 1 N N N 10.333 14.298 14.522 2.809  1.404  -0.932 H5A  FFC 28 
FFC H6A  H6A  H 0 1 N N N 9.041  14.615 12.389 1.478  3.028  0.448  H6A  FFC 29 
FFC H6AA H6AA H 0 0 N N N 8.033  13.859 13.645 2.233  2.351  1.911  H6AA FFC 30 
FFC HO3A HO3A H 0 0 N N N 10.435 16.069 18.678 0.509  -2.703 -0.701 HO3A FFC 31 
FFC HO6A HO6A H 0 0 N N N 7.453  16.186 14.165 3.433  4.244  1.085  HO6A FFC 32 
FFC H1B  H1B  H 0 1 N N N 6.649  14.546 15.162 -1.036 0.946  1.197  H1B  FFC 33 
FFC H2B  H2B  H 0 1 N N N 6.891  12.461 17.457 -2.090 1.404  -1.632 H2B  FFC 34 
FFC H3B  H3B  H 0 1 N N N 4.608  13.030 15.488 -3.523 1.457  1.066  H3B  FFC 35 
FFC H4B  H4B  H 0 1 N N N 4.655  13.647 18.472 -3.744 -0.497 -1.271 H4B  FFC 36 
FFC H5B  H5B  H 0 1 N N N 4.692  15.612 16.248 -2.615 -0.870 1.541  H5B  FFC 37 
FFC H6B  H6B  H 0 1 N N N 5.180  17.265 17.920 -3.800 -2.851 0.550  H6B  FFC 38 
FFC H6BA H6BA H 0 0 N N N 3.654  16.364 18.326 -2.704 -2.763 -0.850 H6BA FFC 39 
FFC HO2B HO2B H 0 0 N N N 7.098  12.381 14.657 -0.981 3.270  -0.630 HO2B FFC 40 
FFC HO3B HO3B H 0 0 N N N 4.428  10.953 16.132 -4.399 2.929  -0.604 HO3B FFC 41 
FFC HO4B HO4B H 0 0 N N N 2.579  13.882 18.067 -5.742 -0.175 0.002  HO4B FFC 42 
FFC HO6B HO6B H 0 0 N N N 6.211  15.915 19.462 -1.889 -4.258 0.826  HO6B FFC 43 
FFC H1   H1   H 0 1 N Y N 12.663 15.702 13.982 5.064  0.070  -1.423 H1   FFC 44 
# 
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 
FFC O1A C1A  SING N N 1  
FFC C1A C2A  SING N N 2  
FFC C1A O5A  SING N N 3  
FFC C2A C3A  SING N N 4  
FFC C2A F2A  SING N N 5  
FFC C3A C4A  SING N N 6  
FFC C3A O3A  SING N N 7  
FFC C4A C5A  SING N N 8  
FFC C4A O4A  SING N N 9  
FFC C5A C6A  SING N N 10 
FFC C5A O5A  SING N N 11 
FFC C6A O6A  SING N N 12 
FFC O4A C1B  SING N N 13 
FFC C1B C2B  SING N N 14 
FFC C1B O5B  SING N N 15 
FFC C2B C3B  SING N N 16 
FFC C2B O2B  SING N N 17 
FFC C3B C4B  SING N N 18 
FFC C3B O3B  SING N N 19 
FFC C4B C5B  SING N N 20 
FFC C4B O4B  SING N N 21 
FFC C5B C6B  SING N N 22 
FFC C5B O5B  SING N N 23 
FFC C6B O6B  SING N N 24 
FFC C1A H1A  SING N N 25 
FFC C2A H2A  SING N N 26 
FFC C3A H3A  SING N N 27 
FFC C4A H4A  SING N N 28 
FFC C5A H5A  SING N N 29 
FFC C6A H6A  SING N N 30 
FFC C6A H6AA SING N N 31 
FFC O3A HO3A SING N N 32 
FFC O6A HO6A SING N N 33 
FFC C1B H1B  SING N N 34 
FFC C2B H2B  SING N N 35 
FFC C3B H3B  SING N N 36 
FFC C4B H4B  SING N N 37 
FFC C5B H5B  SING N N 38 
FFC C6B H6B  SING N N 39 
FFC C6B H6BA SING N N 40 
FFC O2B HO2B SING N N 41 
FFC O3B HO3B SING N N 42 
FFC O4B HO4B SING N N 43 
FFC O6B HO6B SING N N 44 
FFC O1A H1   SING N N 45 
# 
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 
FFC SMILES           ACDLabs              10.04 FC2C(O)C(OC1OC(C(O)C(O)C1O)CO)C(OC2O)CO                                                                                                         
FFC InChI            InChI                1.02b InChI=1/C12H21FO10/c13-5-7(17)10(4(2-15)21-11(5)20)23-12-9(19)8(18)6(16)3(1-14)22-12/h3-12,14-20H,1-2H2/t3-,4-,5-,6-,7-,8+,9-,10-,11+,12+/m1/s1 
FFC InChIKey         InChI                1.02b CHZBROHNUFSPPZ-FINXQLPQBV                                                                                                                       
FFC SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O                                                           
FFC SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](F)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O                                                                           
FFC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)F)O)CO)O)O)O)O                                                       
FFC SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)F)O)CO)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 
FFC "SYSTEMATIC NAME" ACDLabs              10.04 2-deoxy-2-fluoro-4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose                                                              
FFC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-fluoro-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
