data_FU4
# 
_chem_comp.id                                    FU4 
_chem_comp.name                                  2,6-ANHYDRO-1-DEOXY-D-GALACTITOL 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H12 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-30 
_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                        148.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FU4 
_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                  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 
FU4 C1   C1   C 0 1 N N N -51.269 -47.669 -7.769  -0.322 1.710  0.034  C1   FU4 1  
FU4 C2   C2   C 0 1 N N R -51.584 -47.879 -6.236  -1.258 0.529  0.306  C2   FU4 2  
FU4 C3   C3   C 0 1 N N S -53.017 -48.322 -5.811  -0.825 -0.660 -0.559 C3   FU4 3  
FU4 C4   C4   C 0 1 N N S -53.697 -49.256 -6.841  0.662  -0.934 -0.305 C4   FU4 4  
FU4 C5   C5   C 0 1 N N S -53.481 -48.604 -8.246  1.453  0.356  -0.532 C5   FU4 5  
FU4 C6   C6   C 0 1 N N N -54.453 -49.031 -9.402  2.943  0.085  -0.315 C6   FU4 6  
FU4 O2   O2   O 0 1 N N N -51.250 -46.718 -5.462  -2.599 0.898  -0.022 O2   FU4 7  
FU4 O3   O3   O 0 1 N N N -52.876 -48.945 -4.535  -1.594 -1.812 -0.209 O3   FU4 8  
FU4 O4   O4   O 0 1 N N N -53.140 -50.581 -6.726  0.843  -1.380 1.041  O4   FU4 9  
FU4 O5   O5   O 0 1 N N N -52.040 -48.577 -8.591  1.015  1.357  0.386  O5   FU4 10 
FU4 H1C1 1H1C H 0 0 N N N -50.200 -47.868 -7.936  -0.638 2.567  0.628  H1C1 FU4 11 
FU4 H1C2 2H1C H 0 0 N N N -51.522 -46.635 -8.046  -0.362 1.968  -1.024 H1C2 FU4 12 
FU4 H2   H2   H 0 1 N N N -50.942 -48.747 -6.027  -1.201 0.254  1.359  H2   FU4 13 
FU4 H3   H3   H 0 1 N N N -53.685 -47.449 -5.760  -0.979 -0.423 -1.611 H3   FU4 14 
FU4 H4   H4   H 0 1 N N N -54.778 -49.370 -6.669  1.014  -1.702 -0.994 H4   FU4 15 
FU4 H5   H5   H 0 1 N N N -53.815 -47.562 -8.136  1.292  0.705  -1.552 H5   FU4 16 
FU4 H6C1 1H6C H 0 0 N N N -54.126 -49.995 -9.818  3.104  -0.264 0.705  H6C1 FU4 17 
FU4 H6C2 2H6C H 0 0 N N N -54.440 -48.266 -10.193 3.279  -0.678 -1.017 H6C2 FU4 18 
FU4 H6C3 3H6C H 0 0 N N N -55.474 -49.131 -9.005  3.507  1.003  -0.479 H6C3 FU4 19 
FU4 HA   HA   H 0 1 N N N -51.176 -46.958 -4.546  -2.827 1.652  0.539  HA   FU4 20 
FU4 HB   HB   H 0 1 N N N -52.845 -49.888 -4.644  -2.521 -1.590 -0.372 HB   FU4 21 
FU4 HC   HC   H 0 1 N N N -53.017 -50.950 -7.593  1.789  -1.540 1.157  HC   FU4 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 
FU4 C1 C2   SING N N 1  
FU4 C1 O5   SING N N 2  
FU4 C1 H1C1 SING N N 3  
FU4 C1 H1C2 SING N N 4  
FU4 C2 C3   SING N N 5  
FU4 C2 O2   SING N N 6  
FU4 C2 H2   SING N N 7  
FU4 C3 C4   SING N N 8  
FU4 C3 O3   SING N N 9  
FU4 C3 H3   SING N N 10 
FU4 C4 C5   SING N N 11 
FU4 C4 O4   SING N N 12 
FU4 C4 H4   SING N N 13 
FU4 C5 C6   SING N N 14 
FU4 C5 O5   SING N N 15 
FU4 C5 H5   SING N N 16 
FU4 C6 H6C1 SING N N 17 
FU4 C6 H6C2 SING N N 18 
FU4 C6 H6C3 SING N N 19 
FU4 O2 HA   SING N N 20 
FU4 O3 HB   SING N N 21 
FU4 O4 HC   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 
FU4 SMILES           ACDLabs              10.04 OC1C(OCC(O)C1O)C                                                         
FU4 InChI            InChI                1.02b InChI=1/C6H12O4/c1-3-5(8)6(9)4(7)2-10-3/h3-9H,2H2,1H3/t3-,4+,5+,6-/m0/s1 
FU4 InChIKey         InChI                1.02b KBVSUNBCTPQWJL-KCDKBNATBE                                                
FU4 SMILES_CANONICAL CACTVS               3.341 C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O                                      
FU4 SMILES           CACTVS               3.341 C[CH]1OC[CH](O)[CH](O)[CH]1O                                             
FU4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1[C@H]([C@H]([C@@H](CO1)O)O)O                                      
FU4 SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(CO1)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 
FU4 "SYSTEMATIC NAME" ACDLabs              10.04 2,6-anhydro-1-deoxy-D-galactitol        
FU4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S,4S,5R)-2-methyloxane-3,4,5-triol 
# 
