data_BHG
# 
_chem_comp.id                                    BHG 
_chem_comp.name                                  2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C12 H24 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-10-11 
_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                        264.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BHG 
_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        1LZJ 
_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 
BHG C1     C1     C 0 1 N N R 17.907 63.700 46.176 -0.866 0.564  0.287  C1     BHG 1  
BHG O1     O1     O 0 1 N N N 17.463 64.844 45.461 0.355  1.094  -0.232 O1     BHG 2  
BHG C2     C2     C 0 1 N N R 17.023 62.505 45.843 -2.024 1.492  -0.090 C2     BHG 3  
BHG O2     O2     O 0 1 N N N 15.687 62.763 46.319 -1.781 2.798  0.436  O2     BHG 4  
BHG C3     C3     C 0 1 N N S 17.583 61.243 46.516 -3.324 0.934  0.502  C3     BHG 5  
BHG O3     O3     O 0 1 N N N 16.850 60.099 46.104 -4.435 1.703  0.037  O3     BHG 6  
BHG C4     C4     C 0 1 N N R 19.059 61.053 46.160 -3.481 -0.522 0.050  C4     BHG 7  
BHG O4     O4     O 0 1 N N N 19.174 60.798 44.767 -3.678 -0.567 -1.365 O4     BHG 8  
BHG C5     C5     C 0 1 N N R 19.819 62.324 46.521 -2.214 -1.298 0.415  C5     BHG 9  
BHG O5     O5     O 0 1 N N N 19.272 63.431 45.796 -1.091 -0.733 -0.260 O5     BHG 10 
BHG C6     C6     C 0 1 N N N 21.295 62.261 46.190 -2.376 -2.761 -0.004 C6     BHG 11 
BHG O6     O6     O 0 1 N N N 21.974 63.400 46.704 -1.247 -3.513 0.446  O6     BHG 12 
BHG "C1'"  "C1'"  C 0 1 N N N 18.180 66.067 45.840 1.407  0.257  0.251  "C1'"  BHG 13 
BHG "C2'"  "C2'"  C 0 1 N N N 17.000 66.970 46.238 2.750  0.772  -0.271 "C2'"  BHG 14 
BHG "C3'"  "C3'"  C 0 1 N N N 16.147 66.504 47.489 3.876  -0.124 0.247  "C3'"  BHG 15 
BHG "C4'"  "C4'"  C 0 1 N N N 15.283 67.671 48.183 5.219  0.391  -0.275 "C4'"  BHG 16 
BHG "C5'"  "C5'"  C 0 1 N N N 14.103 67.310 49.154 6.345  -0.505 0.243  "C5'"  BHG 17 
BHG "C6'"  "C6'"  C 0 1 N N N 13.055 68.393 49.314 7.688  0.010  -0.280 "C6'"  BHG 18 
BHG H1     H1     H 0 1 N N N 17.848 63.882 47.259 -0.798 0.493  1.373  H1     BHG 19 
BHG H2     H2     H 0 1 N N N 17.003 62.349 44.754 -2.111 1.546  -1.175 H2     BHG 20 
BHG HO2    HO2    H 0 1 N N N 15.694 62.820 47.267 -0.957 3.110  0.039  HO2    BHG 21 
BHG H3     H3     H 0 1 N N N 17.488 61.366 47.605 -3.279 0.976  1.590  H3     BHG 22 
BHG HO3    HO3    H 0 1 N N N 16.686 60.147 45.169 -4.294 2.610  0.343  HO3    BHG 23 
BHG H4     H4     H 0 1 N N N 19.479 60.203 46.718 -4.340 -0.969 0.552  H4     BHG 24 
BHG HO4    HO4    H 0 1 N N N 19.200 61.622 44.295 -4.485 -0.068 -1.551 HO4    BHG 25 
BHG H5     H5     H 0 1 N N N 19.712 62.440 47.610 -2.054 -1.245 1.491  H5     BHG 26 
BHG H61    H61    H 0 1 N N N 21.413 62.242 45.096 -3.284 -3.167 0.442  H61    BHG 27 
BHG H62    H62    H 0 1 N N N 21.725 61.353 46.638 -2.444 -2.823 -1.090 H62    BHG 28 
BHG HO6    HO6    H 0 1 N N N 22.125 63.286 47.635 -1.388 -4.426 0.162  HO6    BHG 29 
BHG "H1'1" "1H1'" H 0 0 N N N 18.824 66.481 45.050 1.249  -0.763 -0.097 "H1'1" BHG 30 
BHG "H1'2" "2H1'" H 0 0 N N N 18.886 65.904 46.668 1.411  0.272  1.341  "H1'2" BHG 31 
BHG "H2'1" "1H2'" H 0 0 N N N 16.308 66.948 45.383 2.908  1.793  0.078  "H2'1" BHG 32 
BHG "H2'2" "2H2'" H 0 0 N N N 17.414 67.961 46.477 2.745  0.757  -1.361 "H2'2" BHG 33 
BHG "H3'1" "1H3'" H 0 0 N N N 16.864 66.151 48.245 3.718  -1.145 -0.102 "H3'1" BHG 34 
BHG "H3'2" "2H3'" H 0 0 N N N 15.448 65.726 47.148 3.881  -0.109 1.337  "H3'2" BHG 35 
BHG "H4'1" "1H4'" H 0 0 N N N 14.779 68.157 47.335 5.377  1.411  0.073  "H4'1" BHG 36 
BHG "H4'2" "2H4'" H 0 0 N N N 15.995 68.264 48.777 5.215  0.376  -1.365 "H4'2" BHG 37 
BHG "H5'1" "1H5'" H 0 0 N N N 14.551 67.160 50.147 6.187  -1.526 -0.106 "H5'1" BHG 38 
BHG "H5'2" "2H5'" H 0 0 N N N 13.602 66.416 48.754 6.350  -0.490 1.333  "H5'2" BHG 39 
BHG "H6'1" "1H6'" H 0 0 N N N 12.153 68.116 48.749 7.846  1.030  0.069  "H6'1" BHG 40 
BHG "H6'2" "2H6'" H 0 0 N N N 13.450 69.345 48.930 8.491  -0.629 0.089  "H6'2" BHG 41 
BHG "H6'3" "3H6'" H 0 0 N N N 12.801 68.504 50.379 7.684  -0.006 -1.370 "H6'3" BHG 42 
# 
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 
BHG C1    O1     SING N N 1  
BHG C1    C2     SING N N 2  
BHG C1    O5     SING N N 3  
BHG C1    H1     SING N N 4  
BHG O1    "C1'"  SING N N 5  
BHG C2    O2     SING N N 6  
BHG C2    C3     SING N N 7  
BHG C2    H2     SING N N 8  
BHG O2    HO2    SING N N 9  
BHG C3    O3     SING N N 10 
BHG C3    C4     SING N N 11 
BHG C3    H3     SING N N 12 
BHG O3    HO3    SING N N 13 
BHG C4    O4     SING N N 14 
BHG C4    C5     SING N N 15 
BHG C4    H4     SING N N 16 
BHG O4    HO4    SING N N 17 
BHG C5    O5     SING N N 18 
BHG C5    C6     SING N N 19 
BHG C5    H5     SING N N 20 
BHG C6    O6     SING N N 21 
BHG C6    H61    SING N N 22 
BHG C6    H62    SING N N 23 
BHG O6    HO6    SING N N 24 
BHG "C1'" "C2'"  SING N N 25 
BHG "C1'" "H1'1" SING N N 26 
BHG "C1'" "H1'2" SING N N 27 
BHG "C2'" "C3'"  SING N N 28 
BHG "C2'" "H2'1" SING N N 29 
BHG "C2'" "H2'2" SING N N 30 
BHG "C3'" "C4'"  SING N N 31 
BHG "C3'" "H3'1" SING N N 32 
BHG "C3'" "H3'2" SING N N 33 
BHG "C4'" "C5'"  SING N N 34 
BHG "C4'" "H4'1" SING N N 35 
BHG "C4'" "H4'2" SING N N 36 
BHG "C5'" "C6'"  SING N N 37 
BHG "C5'" "H5'1" SING N N 38 
BHG "C5'" "H5'2" SING N N 39 
BHG "C6'" "H6'1" SING N N 40 
BHG "C6'" "H6'2" SING N N 41 
BHG "C6'" "H6'3" SING N N 42 
# 
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 
BHG SMILES           ACDLabs              10.04 O(CCCCCC)C1OC(C(O)C(O)C1O)CO                                                                                
BHG InChI            InChI                1.02b InChI=1/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9+,10+,11-,12-/m1/s1 
BHG InChIKey         InChI                1.02b JVAZJLFFSJARQM-YBXAARCKBC                                                                                   
BHG SMILES_CANONICAL CACTVS               3.341 CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O                                                             
BHG SMILES           CACTVS               3.341 CCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                   
BHG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O                                                           
BHG SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCOC1C(C(C(C(O1)CO)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 
BHG "SYSTEMATIC NAME" ACDLabs              10.04 "hexyl beta-D-galactopyranoside"                             
BHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
