data_MBF
# 
_chem_comp.id                                    MBF 
_chem_comp.name                                  2-DEOXY-2-FLUORO-BETA-D-MANNOSE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_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                     2002-02-28 
_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                     MBF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1GVY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
MBF O1   O1   O 0 1 N Y N 82.856 33.135 9.486  -2.788 -0.322 -0.879 O1   MBF 1  
MBF C1   C1   C 0 1 N N R 82.291 32.490 8.334  -1.441 -0.589 -0.482 C1   MBF 2  
MBF C2   C2   C 0 1 N N S 82.671 33.375 7.119  -0.492 -0.212 -1.622 C2   MBF 3  
MBF F2   F2   F 0 1 N N N 82.020 34.603 7.374  -0.609 1.154  -1.896 F2   MBF 4  
MBF C3   C3   C 0 1 N N S 84.173 33.602 6.972  0.946  -0.531 -1.201 C3   MBF 5  
MBF O3   O3   O 0 1 N N N 84.636 34.761 7.685  1.854  -0.050 -2.194 O3   MBF 6  
MBF C4   C4   C 0 1 N N S 84.886 32.364 7.550  1.228  0.158  0.137  C4   MBF 7  
MBF O4   O4   O 0 1 N N N 86.022 32.049 6.774  2.511  -0.243 0.621  O4   MBF 8  
MBF C5   C5   C 0 1 N N R 83.996 31.138 7.359  0.150  -0.247 1.144  C5   MBF 9  
MBF O5   O5   O 0 1 N N N 82.889 31.223 8.212  -1.128 0.177  0.679  O5   MBF 10 
MBF C6   C6   C 0 1 N N N 84.750 29.834 7.685  0.443  0.408  2.495  C6   MBF 11 
MBF O6   O6   O 0 1 N N N 85.064 29.885 9.091  -0.560 0.028  3.438  O6   MBF 12 
MBF H1   H1   H 0 1 N N N 82.623 32.593 10.231 -3.353 -0.577 -0.137 H1   MBF 13 
MBF HA   HA   H 0 1 N N N 81.184 32.400 8.431  -1.333 -1.650 -0.256 HA   MBF 14 
MBF H2   H2   H 0 1 N N N 82.266 32.923 6.184  -0.747 -0.785 -2.514 H2   MBF 15 
MBF H3   H3   H 0 1 N N N 84.428 33.706 5.891  1.064  -1.609 -1.090 H3   MBF 16 
MBF HB   HB   H 0 1 N N N 85.571 34.902 7.594  1.631  -0.501 -3.019 HB   MBF 17 
MBF H4   H4   H 0 1 N N N 85.153 32.511 8.623  1.213  1.239  0.000  H4   MBF 18 
MBF HC   HC   H 0 1 N N N 86.462 31.286 7.130  3.158  0.023  -0.044 HC   MBF 19 
MBF H5   H5   H 0 1 N N N 83.643 31.103 6.302  0.152  -1.331 1.260  H5   MBF 20 
MBF H6C1 1H6C H 0 0 N N N 85.643 29.667 7.039  0.441  1.492  2.380  H6C1 MBF 21 
MBF H6C2 2H6C H 0 0 N N N 84.192 28.915 7.390  1.420  0.083  2.853  H6C2 MBF 22 
MBF H6   H6   H 0 1 N N N 85.529 29.081 9.292  -0.339 0.462  4.273  H6   MBF 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 
MBF O1 C1   SING N N 1  
MBF O1 H1   SING N N 2  
MBF C1 C2   SING N N 3  
MBF C1 O5   SING N N 4  
MBF C1 HA   SING N N 5  
MBF C2 F2   SING N N 6  
MBF C2 C3   SING N N 7  
MBF C2 H2   SING N N 8  
MBF C3 O3   SING N N 9  
MBF C3 C4   SING N N 10 
MBF C3 H3   SING N N 11 
MBF O3 HB   SING N N 12 
MBF C4 O4   SING N N 13 
MBF C4 C5   SING N N 14 
MBF C4 H4   SING N N 15 
MBF O4 HC   SING N N 16 
MBF C5 O5   SING N N 17 
MBF C5 C6   SING N N 18 
MBF C5 H5   SING N N 19 
MBF C6 O6   SING N N 20 
MBF C6 H6C1 SING N N 21 
MBF C6 H6C2 SING N N 22 
MBF O6 H6   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 
MBF SMILES           ACDLabs              10.04 FC1C(O)C(O)C(OC1O)CO                                                                
MBF 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 
MBF InChIKey         InChI                1.02b ZCXUVYAZINUVJD-AIECOIEWBM                                                           
MBF SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O                                        
MBF SMILES           CACTVS               3.341 OC[CH]1O[CH](O)[CH](F)[CH](O)[CH]1O                                                 
MBF 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                                    
MBF 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 
MBF "SYSTEMATIC NAME" ACDLabs              10.04 2-deoxy-2-fluoro-beta-D-mannopyranose                        
MBF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol 
# 
