data_BRI
# 
_chem_comp.id                                    BRI 
_chem_comp.name                                  (O4)-METHYL-2-DEOXYFUCOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C7 H14 O4" 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      1GL 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        162.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BRI 
_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        1D83 
_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 
BRI OGL OGL O 0 1 N Y N -3.567 -1.754 11.633 0.746  -0.584 -2.456 OGL BRI 1  
BRI C1  C1  C 0 1 N N S -4.404 -0.920 12.470 0.568  0.646  -1.751 C1  BRI 2  
BRI C2  C2  C 0 1 N N N -5.763 -1.609 12.702 1.490  0.669  -0.530 C2  BRI 3  
BRI C3  C3  C 0 1 N N R -6.512 -1.495 11.384 1.157  -0.526 0.372  C3  BRI 4  
BRI O3  O3  O 0 1 N N N -7.818 -1.993 11.650 1.907  -0.434 1.585  O3  BRI 5  
BRI C4  C4  C 0 1 N N R -6.703 -0.087 10.795 -0.342 -0.498 0.685  C4  BRI 6  
BRI O4  O4  O 0 1 N N N -7.635 0.676  11.574 -0.643 0.650  1.479  O4  BRI 7  
BRI CME CME C 0 1 N N N -8.956 0.911  11.036 -0.511 0.254  2.845  CME BRI 8  
BRI C5  C5  C 0 1 N N R -5.298 0.550  10.659 -1.126 -0.433 -0.627 C5  BRI 9  
BRI O1  O1  O 0 1 N N N -4.627 0.407  11.930 -0.790 0.760  -1.332 O1  BRI 10 
BRI C6  C6  C 0 1 N N N -5.589 2.022  10.223 -2.626 -0.438 -0.325 C6  BRI 11 
BRI HOG HOG H 0 1 N N N -2.729 -1.329 11.490 0.152  -0.557 -3.219 HOG BRI 12 
BRI H1  H1  H 0 1 N N N -3.854 -0.790 13.431 0.815  1.479  -2.409 H1  BRI 13 
BRI H21 1H2 H 0 1 N N N -5.675 -2.655 13.077 2.528  0.602  -0.856 H21 BRI 14 
BRI H22 2H2 H 0 1 N N N -6.327 -1.202 13.573 1.340  1.596  0.022  H22 BRI 15 
BRI H3  H3  H 0 1 N N N -5.897 -2.043 10.633 1.407  -1.454 -0.142 H3  BRI 16 
BRI HO3 HO3 H 0 1 N N N -8.286 -1.921 10.826 2.842  -0.442 1.336  HO3 BRI 17 
BRI H4  H4  H 0 1 N N N -7.164 -0.120 9.780  -0.618 -1.400 1.230  H4  BRI 18 
BRI H41 1H4 H 0 1 N N N -9.680 1.504  11.641 -0.733 1.103  3.493  H41 BRI 19 
BRI H42 2H4 H 0 1 N N N -8.858 1.378  10.028 -1.208 -0.555 3.058  H42 BRI 20 
BRI H43 3H4 H 0 1 N N N -9.419 -0.068 10.774 0.507  -0.085 3.028  H43 BRI 21 
BRI H5  H5  H 0 1 N N N -4.615 0.081  9.911  -0.877 -1.299 -1.241 H5  BRI 22 
BRI H61 1H6 H 0 1 N N N -4.577 2.480  10.125 -3.185 -0.392 -1.259 H61 BRI 23 
BRI H62 2H6 H 0 1 N N N -6.223 2.112  9.310  -2.886 -1.352 0.209  H62 BRI 24 
BRI H63 3H6 H 0 1 N N N -6.278 2.573  10.904 -2.875 0.425  0.290  H63 BRI 25 
# 
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 
BRI OGL C1  SING N N 1  
BRI OGL HOG SING N N 2  
BRI C1  C2  SING N N 3  
BRI C1  O1  SING N N 4  
BRI C1  H1  SING N N 5  
BRI C2  C3  SING N N 6  
BRI C2  H21 SING N N 7  
BRI C2  H22 SING N N 8  
BRI C3  O3  SING N N 9  
BRI C3  C4  SING N N 10 
BRI C3  H3  SING N N 11 
BRI O3  HO3 SING N N 12 
BRI C4  O4  SING N N 13 
BRI C4  C5  SING N N 14 
BRI C4  H4  SING N N 15 
BRI O4  CME SING N N 16 
BRI CME H41 SING N N 17 
BRI CME H42 SING N N 18 
BRI CME H43 SING N N 19 
BRI C5  O1  SING N N 20 
BRI C5  C6  SING N N 21 
BRI C5  H5  SING N N 22 
BRI C6  H61 SING N N 23 
BRI C6  H62 SING N N 24 
BRI C6  H63 SING N N 25 
# 
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 
BRI SMILES           ACDLabs              10.04 O(C1C(OC(O)CC1O)C)C                                                           
BRI InChI            InChI                1.02b InChI=1/C7H14O4/c1-4-7(10-2)5(8)3-6(9)11-4/h4-9H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1 
BRI InChIKey         InChI                1.02b CDRBUGSWTNDUSM-JWXFUTCRBV                                                     
BRI SMILES_CANONICAL CACTVS               3.341 CO[C@H]1[C@@H](C)O[C@H](O)C[C@H]1O                                            
BRI SMILES           CACTVS               3.341 CO[CH]1[CH](C)O[CH](O)C[CH]1O                                                 
BRI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O)O)OC                                        
BRI SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(CC(O1)O)O)OC                                                           
# 
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 
BRI "SYSTEMATIC NAME" ACDLabs              10.04 2,6-dideoxy-4-O-methyl-alpha-D-lyxo-hexopyranose 
BRI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,4R,5R,6R)-5-methoxy-6-methyl-oxane-2,4-diol  
# 
