data_MFA
# 
_chem_comp.id                                    MFA 
_chem_comp.name                                  ALPHA-L-1-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                     2002-02-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      MFU 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        178.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MFA 
_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        ? 
_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 
MFA C1  C1  C 0 1 N N R 45.739 -5.212 21.867 -0.873 -0.638 0.792  C1  MFA 1  
MFA CM  CM  C 0 1 N N N 47.369 -6.950 22.055 -1.110 0.447  2.799  CM  MFA 2  
MFA O1  O1  O 0 1 N N N 46.125 -6.391 22.519 -1.294 0.589  1.389  O1  MFA 3  
MFA C2  C2  C 0 1 N N S 44.256 -4.919 22.156 -1.048 -0.552 -0.725 C2  MFA 4  
MFA O2  O2  O 0 1 N N N 43.468 -6.061 21.847 -2.427 -0.345 -1.036 O2  MFA 5  
MFA C3  C3  C 0 1 N N R 44.074 -4.549 23.631 -0.221 0.620  -1.259 C3  MFA 6  
MFA O3  O3  O 0 1 N N N 42.716 -4.195 23.877 -0.254 0.624  -2.688 O3  MFA 7  
MFA C4  C4  C 0 1 N N S 44.993 -3.380 23.993 1.225  0.458  -0.779 C4  MFA 8  
MFA O4  O4  O 0 1 N N N 44.595 -2.220 23.274 1.805  -0.698 -1.385 O4  MFA 9  
MFA C5  C5  C 0 1 N N S 46.445 -3.734 23.641 1.230  0.296  0.742  C5  MFA 10 
MFA O5  O5  O 0 1 N N N 46.544 -4.098 22.250 0.498  -0.872 1.106  O5  MFA 11 
MFA C6  C6  C 0 1 N N N 47.404 -2.583 23.862 2.672  0.167  1.234  C6  MFA 12 
MFA H1  H1  H 0 1 N N N 45.886 -5.366 20.772 -1.478 -1.457 1.181  H1  MFA 13 
MFA HM1 1HM H 0 1 N N N 47.676 -7.888 22.573 -1.420 1.364  3.300  HM1 MFA 14 
MFA HM2 2HM H 0 1 N N N 47.335 -7.109 20.952 -1.713 -0.385 3.161  HM2 MFA 15 
MFA HM3 3HM H 0 1 N N N 48.182 -6.189 22.114 -0.059 0.255  3.011  HM3 MFA 16 
MFA H2  H2  H 0 1 N N N 43.925 -4.063 21.521 -0.705 -1.479 -1.185 H2  MFA 17 
MFA HO2 HO2 H 0 1 N N N 42.552 -5.880 22.025 -2.910 -1.105 -0.683 HO2 MFA 18 
MFA H3  H3  H 0 1 N N N 44.340 -5.428 24.262 -0.629 1.558  -0.882 H3  MFA 19 
MFA HO3 HO3 H 0 1 N N N 42.603 -3.965 24.791 -1.180 0.728  -2.946 HO3 MFA 20 
MFA H4  H4  H 0 1 N N N 44.919 -3.179 25.087 1.801  1.341  -1.054 H4  MFA 21 
MFA HO4 HO4 H 0 1 N N N 45.165 -1.494 23.498 2.710  -0.765 -1.050 HO4 MFA 22 
MFA H5  H5  H 0 1 N N N 46.723 -4.577 24.315 0.767  1.170  1.201  H5  MFA 23 
MFA H61 1H6 H 0 1 N N N 48.458 -2.840 23.606 2.678  0.057  2.318  H61 MFA 24 
MFA H62 2H6 H 0 1 N N N 47.070 -1.674 23.308 3.135  -0.708 0.777  H62 MFA 25 
MFA H63 3H6 H 0 1 N N N 47.329 -2.197 24.905 3.232  1.060  0.956  H63 MFA 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 
MFA C1 O1  SING N N 1  
MFA C1 C2  SING N N 2  
MFA C1 O5  SING N N 3  
MFA C1 H1  SING N N 4  
MFA CM O1  SING N N 5  
MFA CM HM1 SING N N 6  
MFA CM HM2 SING N N 7  
MFA CM HM3 SING N N 8  
MFA C2 O2  SING N N 9  
MFA C2 C3  SING N N 10 
MFA C2 H2  SING N N 11 
MFA O2 HO2 SING N N 12 
MFA C3 O3  SING N N 13 
MFA C3 C4  SING N N 14 
MFA C3 H3  SING N N 15 
MFA O3 HO3 SING N N 16 
MFA C4 O4  SING N N 17 
MFA C4 C5  SING N N 18 
MFA C4 H4  SING N N 19 
MFA O4 HO4 SING N N 20 
MFA C5 O5  SING N N 21 
MFA C5 C6  SING N N 22 
MFA C5 H5  SING N N 23 
MFA C6 H61 SING N N 24 
MFA C6 H62 SING N N 25 
MFA C6 H63 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 
MFA SMILES           ACDLabs              10.04 OC1C(O)C(O)C(OC1OC)C                                                             
MFA 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 
MFA InChIKey         InChI                1.02b OHWCAVRRXKJCRB-CXNFULCWBA                                                        
MFA SMILES_CANONICAL CACTVS               3.341 CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O                                    
MFA SMILES           CACTVS               3.341 CO[CH]1O[CH](C)[CH](O)[CH](O)[CH]1O                                              
MFA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O                                     
MFA 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 
MFA "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 6-deoxy-alpha-L-galactopyranoside"            
MFA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4R,5S,6S)-2-methoxy-6-methyl-oxane-3,4,5-triol 
# 
