data_FMF
# 
_chem_comp.id                                    FMF 
_chem_comp.name                                  "2-DEOXY-2-FLUOROHEXOPYRANOSYL FLUORIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 F2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-DEOXY-2-FLUORO-ALPHA-D-MANNOSYL FLUORIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-08 
_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                        184.138 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FMF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1QX1 
_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 
FMF C5  C5  C 0 1 N N R 30.387 66.462 7.234 -1.159 -1.831 -0.214 C5  FMF 1  
FMF C2  C2  C 0 1 N N S 32.291 65.904 9.036 1.675  -2.289 -0.050 C2  FMF 2  
FMF F2  F2  F 0 1 N N N 33.352 65.369 9.652 2.120  -1.339 -0.926 F2  FMF 3  
FMF C3  C3  C 0 1 N N S 32.701 66.633 7.663 0.975  -1.584 1.103  C3  FMF 4  
FMF O3  O3  O 0 1 N N N 33.965 66.010 7.223 1.884  -0.653 1.680  O3  FMF 5  
FMF C4  C4  C 0 1 N N S 31.679 66.665 6.476 -0.284 -0.870 0.606  C4  FMF 6  
FMF O4  O4  O 0 1 N N N 31.796 67.842 5.833 -1.036 -0.396 1.719  O4  FMF 7  
FMF C6  C6  C 0 1 N N N 29.322 66.462 6.229 -2.347 -1.110 -0.843 C6  FMF 8  
FMF O6  O6  O 0 1 N N N 28.057 66.586 6.941 -3.100 -2.049 -1.589 O6  FMF 9  
FMF O   O   O 0 1 N N N 30.367 65.195 7.850 -0.406 -2.427 -1.276 O   FMF 10 
FMF C1  C1  C 0 1 N N S 31.196 64.882 8.897 0.703  -3.181 -0.796 C1  FMF 11 
FMF F1  F1  F 0 1 N N N ?      ?      ?     1.333  -3.707 -1.880 F1  FMF 12 
FMF H5  H5  H 0 1 N N N 30.269 67.253 8.010 -1.561 -2.624 0.428  H5  FMF 13 
FMF H2  H2  H 0 1 N N N 31.873 66.720 9.670 2.558  -2.842 0.285  H2  FMF 14 
FMF H3  H3  H 0 1 N N N 32.765 67.716 7.918 0.713  -2.304 1.888  H3  FMF 15 
FMF HO3 HO3 H 0 1 N N N 34.207 66.440 6.411 2.517  -0.415 0.984  HO3 FMF 16 
FMF H4  H4  H 0 1 N N N 31.799 65.914 5.660 0.002  0.003  0.006  H4  FMF 17 
FMF HO4 HO4 H 0 1 N N N 32.608 67.969 5.356 -1.362 0.485  1.478  HO4 FMF 18 
FMF H61 1H6 H 0 1 N N N 29.460 67.243 5.446 -1.995 -0.322 -1.508 H61 FMF 19 
FMF H62 2H6 H 0 1 N N N 29.358 65.574 5.554 -2.977 -0.681 -0.064 H62 FMF 20 
FMF HO6 HO6 H 0 1 N N N 27.366 66.586 6.289 -2.586 -2.258 -2.388 HO6 FMF 21 
FMF H1  H1  H 0 1 N N N 31.597 64.864 9.937 0.350  -4.013 -0.178 H1  FMF 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 
FMF C5 C4  SING N N 1  
FMF C5 C6  SING N N 2  
FMF C5 O   SING N N 3  
FMF C5 H5  SING N N 4  
FMF C2 F2  SING N N 5  
FMF C2 C3  SING N N 6  
FMF C2 C1  SING N N 7  
FMF C2 H2  SING N N 8  
FMF C3 O3  SING N N 9  
FMF C3 C4  SING N N 10 
FMF C3 H3  SING N N 11 
FMF O3 HO3 SING N N 12 
FMF C4 O4  SING N N 13 
FMF C4 H4  SING N N 14 
FMF O4 HO4 SING N N 15 
FMF C6 O6  SING N N 16 
FMF C6 H61 SING N N 17 
FMF C6 H62 SING N N 18 
FMF O6 HO6 SING N N 19 
FMF O  C1  SING N N 20 
FMF C1 F1  SING N N 21 
FMF C1 H1  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 
FMF SMILES           ACDLabs              10.04 FC1C(O)C(O)C(OC1F)CO                                                                 
FMF InChI            InChI                1.02b InChI=1/C6H10F2O4/c7-3-5(11)4(10)2(1-9)12-6(3)8/h2-6,9-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 
FMF InChIKey         InChI                1.02b YZRDPODBASCWCK-CBPJZXOFBW                                                            
FMF SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](F)[C@@H](F)[C@@H](O)[C@@H]1O                                         
FMF SMILES           CACTVS               3.341 OC[CH]1O[CH](F)[CH](F)[CH](O)[CH]1O                                                  
FMF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)F)F)O)O)O                                     
FMF SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)F)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 
FMF "SYSTEMATIC NAME" ACDLabs              10.04 "2-deoxy-2-fluoro-beta-D-mannopyranosyl fluoride"             
FMF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5S,6S)-5,6-difluoro-2-(hydroxymethyl)oxane-3,4-diol 
# 
