data_MFU
# 
_chem_comp.id                                    MFU 
_chem_comp.name                                  ALPHA-L-METHYL-FUCOSE 
_chem_comp.type                                  L-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C7 H14 O5" 
_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                         MFA 
_chem_comp.formula_weight                        178.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MFU 
_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        1RDI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
MFU C1  C1  C 0 1 N N R 4.235 -10.410 6.587 -0.873 -0.638 0.792  C1  MFU 1  
MFU C2  C2  C 0 1 N N S 4.659 -9.283  5.642 -1.048 -0.552 -0.725 C2  MFU 2  
MFU C3  C3  C 0 1 N N R 3.437 -8.526  5.147 -0.221 0.620  -1.259 C3  MFU 3  
MFU C4  C4  C 0 1 N N S 2.619 -8.010  6.336 1.225  0.458  -0.779 C4  MFU 4  
MFU C5  C5  C 0 1 N N S 2.260 -9.174  7.274 1.230  0.296  0.742  C5  MFU 5  
MFU C6  C6  C 0 1 N N N 1.583 -8.697  8.552 2.672  0.167  1.234  C6  MFU 6  
MFU O1  O1  O 0 1 N N N 3.556 -11.390 5.864 -1.294 0.589  1.389  O1  MFU 7  
MFU O2  O2  O 0 1 N N N 5.337 -9.841  4.530 -2.427 -0.345 -1.036 O2  MFU 8  
MFU O3  O3  O 0 1 N N N 3.852 -7.439  4.332 -0.254 0.624  -2.688 O3  MFU 9  
MFU O4  O4  O 0 1 N N N 3.352 -7.021  7.047 1.805  -0.698 -1.385 O4  MFU 10 
MFU O5  O5  O 0 1 N N N 3.453 -9.897  7.670 0.498  -0.872 1.106  O5  MFU 11 
MFU CM  CM  C 0 1 N N N 3.309 -12.607 6.602 -1.110 0.447  2.799  CM  MFU 12 
MFU H1  H1  H 0 1 N N N 5.139 -10.878 7.040 -1.478 -1.457 1.181  H1  MFU 13 
MFU H2  H2  H 0 1 N N N 5.328 -8.580  6.190 -0.705 -1.479 -1.185 H2  MFU 14 
MFU H3  H3  H 0 1 N N N 2.796 -9.213  4.546 -0.629 1.558  -0.882 H3  MFU 15 
MFU H4  H4  H 0 1 N N N 1.678 -7.551  5.950 1.801  1.341  -1.054 H4  MFU 16 
MFU H5  H5  H 0 1 N N N 1.561 -9.827  6.700 0.767  1.170  1.201  H5  MFU 17 
MFU H61 1H6 H 0 1 N N N 1.322 -9.541  9.232 2.678  0.057  2.318  H61 MFU 18 
MFU H62 2H6 H 0 1 N N N 2.204 -7.933  9.076 3.135  -0.708 0.777  H62 MFU 19 
MFU H63 3H6 H 0 1 N N N 0.688 -8.071  8.324 3.232  1.060  0.956  H63 MFU 20 
MFU HO2 HO2 H 0 1 N N N 5.600 -9.141  3.943 -2.910 -1.105 -0.683 HO2 MFU 21 
MFU HO3 HO3 H 0 1 N N N 3.088 -6.966  4.022 -1.180 0.728  -2.946 HO3 MFU 22 
MFU HO4 HO4 H 0 1 N N N 2.845 -6.701  7.784 2.710  -0.765 -1.050 HO4 MFU 23 
MFU HM1 1HM H 0 1 N N N 2.766 -13.390 6.023 -1.420 1.364  3.300  HM1 MFU 24 
MFU HM2 2HM H 0 1 N N N 4.262 -13.015 7.011 -1.713 -0.385 3.161  HM2 MFU 25 
MFU HM3 3HM H 0 1 N N N 2.773 -12.383 7.554 -0.059 0.255  3.011  HM3 MFU 26 
# 
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 
MFU C1 C2  SING N N 1  
MFU C1 O1  SING N N 2  
MFU C1 O5  SING N N 3  
MFU C1 H1  SING N N 4  
MFU C2 C3  SING N N 5  
MFU C2 O2  SING N N 6  
MFU C2 H2  SING N N 7  
MFU C3 C4  SING N N 8  
MFU C3 O3  SING N N 9  
MFU C3 H3  SING N N 10 
MFU C4 C5  SING N N 11 
MFU C4 O4  SING N N 12 
MFU C4 H4  SING N N 13 
MFU C5 C6  SING N N 14 
MFU C5 O5  SING N N 15 
MFU C5 H5  SING N N 16 
MFU C6 H61 SING N N 17 
MFU C6 H62 SING N N 18 
MFU C6 H63 SING N N 19 
MFU O1 CM  SING N N 20 
MFU O2 HO2 SING N N 21 
MFU O3 HO3 SING N N 22 
MFU O4 HO4 SING N N 23 
MFU CM HM1 SING N N 24 
MFU CM HM2 SING N N 25 
MFU CM HM3 SING N N 26 
# 
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 
MFU SMILES           ACDLabs              10.04 OC1C(O)C(O)C(OC1OC)C                                                             
MFU InChI            InChI                1.02b InChI=1/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1 
MFU InChIKey         InChI                1.02b OHWCAVRRXKJCRB-CXNFULCWBA                                                        
MFU SMILES_CANONICAL CACTVS               3.341 CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O                                    
MFU SMILES           CACTVS               3.341 CO[CH]1O[CH](C)[CH](O)[CH](O)[CH]1O                                              
MFU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O                                     
MFU SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)OC)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 
MFU "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 6-deoxy-alpha-L-galactopyranoside"            
MFU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4R,5S,6S)-2-methoxy-6-methyl-oxane-3,4,5-triol 
# 
