data_BGL
# 
_chem_comp.id                                    BGL 
_chem_comp.name                                  B-2-OCTYLGLUCOSIDE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C14 H28 O6" 
_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                         ? 
_chem_comp.formula_weight                        292.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BGL 
_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        1TAQ 
_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 
BGL C1     C1     C 0 1 N N R -22.890 57.557 56.678 0.992  -0.437 -2.112 C1     BGL 1  
BGL O1     O1     O 0 1 N Y N -21.870 57.866 55.837 1.984  -0.195 -1.113 O1     BGL 2  
BGL C2     C2     C 0 1 N N R -23.796 58.758 56.963 -0.368 0.046  -1.605 C2     BGL 3  
BGL O2     O2     O 0 1 N N N -22.986 59.817 57.464 -0.700 -0.641 -0.398 O2     BGL 4  
BGL C3     C3     C 0 1 N N S -24.850 58.239 57.975 -1.431 -0.243 -2.670 C3     BGL 5  
BGL O3     O3     O 0 1 N N N -25.733 59.155 58.534 -2.679 0.335  -2.281 O3     BGL 6  
BGL C4     C4     C 0 1 N N S -25.589 57.085 57.249 -0.973 0.366  -4.000 C4     BGL 7  
BGL O4     O4     O 0 1 N N N -26.769 56.627 57.806 -1.874 -0.018 -5.041 O4     BGL 8  
BGL C5     C5     C 0 1 N N R -24.495 55.934 57.056 0.432  -0.141 -4.326 C5     BGL 9  
BGL O5     O5     O 0 1 N N N -23.627 56.498 56.044 1.341  0.264  -3.304 O5     BGL 10 
BGL C6     C6     C 0 1 N N N -24.762 54.414 56.771 0.883  0.439  -5.668 C6     BGL 11 
BGL O6     O6     O 0 1 N N N -25.420 53.981 55.590 2.193  -0.038 -5.977 O6     BGL 12 
BGL "C1'"  "C1'"  C 0 1 N N N -22.136 60.484 56.505 -0.181 0.141  0.679  "C1'"  BGL 13 
BGL "C2'"  "C2'"  C 0 1 N N N -21.415 61.664 56.990 -0.504 -0.543 2.008  "C2'"  BGL 14 
BGL "C3'"  "C3'"  C 0 1 N N N -20.163 61.961 56.171 0.051  0.294  3.161  "C3'"  BGL 15 
BGL "C4'"  "C4'"  C 0 1 N N N -19.343 63.075 56.790 -0.271 -0.389 4.491  "C4'"  BGL 16 
BGL "C5'"  "C5'"  C 0 1 N N N -18.165 63.421 55.922 0.284  0.448  5.644  "C5'"  BGL 17 
BGL "C6'"  "C6'"  C 0 1 N N N -17.329 62.228 55.507 -0.038 -0.236 6.974  "C6'"  BGL 18 
BGL "C7'"  "C7'"  C 0 1 N N N -15.926 62.690 55.179 0.517  0.601  8.127  "C7'"  BGL 19 
BGL "C8'"  "C8'"  C 0 1 N N N -15.200 61.606 54.531 0.193  -0.082 9.457  "C8'"  BGL 20 
BGL H1     H1     H 0 1 N N N -22.489 57.244 57.670 0.942  -1.505 -2.323 H1     BGL 21 
BGL HO1    HO1    H 0 1 N N N -21.307 57.120 55.660 2.825  -0.514 -1.471 HO1    BGL 22 
BGL H2     H2     H 0 1 N N N -24.321 59.168 56.069 -0.326 1.118  -1.415 H2     BGL 23 
BGL H3     H3     H 0 1 N N N -24.299 57.920 58.890 -1.548 -1.321 -2.784 H3     BGL 24 
BGL HO3    HO3    H 0 1 N N N -26.378 58.837 59.154 -3.311 0.135  -2.985 HO3    BGL 25 
BGL H4     H4     H 0 1 N N N -25.984 57.479 56.283 -0.958 1.453  -3.915 H4     BGL 26 
BGL HO4    HO4    H 0 1 N N N -27.221 55.920 57.361 -1.545 0.382  -5.857 HO4    BGL 27 
BGL H5     H5     H 0 1 N N N -24.146 55.741 58.097 0.419  -1.229 -4.388 H5     BGL 28 
BGL H61    H61    H 0 1 N N N -23.786 53.877 56.835 0.189  0.129  -6.449 H61    BGL 29 
BGL H62    H62    H 0 1 N N N -25.314 53.994 57.643 0.898  1.527  -5.606 H62    BGL 30 
BGL HO6    HO6    H 0 1 N N N -25.581 53.060 55.417 2.439  0.349  -6.828 HO6    BGL 31 
BGL "H1'1" "1H1'" H 0 0 N N N -21.414 59.754 56.068 -0.635 1.132  0.660  "H1'1" BGL 32 
BGL "H1'2" "2H1'" H 0 0 N N N -22.727 60.749 55.597 0.899  0.235  0.571  "H1'2" BGL 33 
BGL "H2'1" "1H2'" H 0 0 N N N -22.085 62.553 57.034 -0.050 -1.533 2.027  "H2'1" BGL 34 
BGL "H2'2" "2H2'" H 0 0 N N N -21.172 61.568 58.074 -1.585 -0.636 2.115  "H2'2" BGL 35 
BGL "H3'1" "1H3'" H 0 0 N N N -19.550 61.042 56.015 -0.402 1.285  3.143  "H3'1" BGL 36 
BGL "H3'2" "2H3'" H 0 0 N N N -20.415 62.183 55.107 1.132  0.388  3.054  "H3'2" BGL 37 
BGL "H4'1" "1H4'" H 0 0 N N N -19.967 63.971 57.012 0.182  -1.380 4.510  "H4'1" BGL 38 
BGL "H4'2" "2H4'" H 0 0 N N N -19.028 62.825 57.830 -1.352 -0.483 4.598  "H4'2" BGL 39 
BGL "H5'1" "1H5'" H 0 0 N N N -18.495 63.996 55.026 -0.170 1.439  5.626  "H5'1" BGL 40 
BGL "H5'2" "2H5'" H 0 0 N N N -17.528 64.190 56.417 1.365  0.542  5.537  "H5'2" BGL 41 
BGL "H6'1" "1H6'" H 0 0 N N N -17.338 61.418 56.273 0.415  -1.226 6.993  "H6'1" BGL 42 
BGL "H6'2" "2H6'" H 0 0 N N N -17.793 61.658 54.668 -1.119 -0.329 7.081  "H6'2" BGL 43 
BGL "H7'1" "1H7'" H 0 0 N N N -15.920 63.624 54.570 0.062  1.592  8.108  "H7'1" BGL 44 
BGL "H7'2" "2H7'" H 0 0 N N N -15.389 63.080 56.075 1.597  0.695  8.020  "H7'2" BGL 45 
BGL "H8'1" "1H8'" H 0 0 N N N -14.166 61.946 54.289 0.589  0.514  10.278 "H8'1" BGL 46 
BGL "H8'2" "2H8'" H 0 0 N N N -15.205 60.671 55.139 -0.886 -0.176 9.564  "H8'2" BGL 47 
BGL "H8'3" "3H8'" H 0 0 N N N -15.736 61.215 53.634 0.648  -1.073 9.476  "H8'3" BGL 48 
# 
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 
BGL C1    O1     SING N N 1  
BGL C1    C2     SING N N 2  
BGL C1    O5     SING N N 3  
BGL C1    H1     SING N N 4  
BGL O1    HO1    SING N N 5  
BGL C2    O2     SING N N 6  
BGL C2    C3     SING N N 7  
BGL C2    H2     SING N N 8  
BGL O2    "C1'"  SING N N 9  
BGL C3    O3     SING N N 10 
BGL C3    C4     SING N N 11 
BGL C3    H3     SING N N 12 
BGL O3    HO3    SING N N 13 
BGL C4    O4     SING N N 14 
BGL C4    C5     SING N N 15 
BGL C4    H4     SING N N 16 
BGL O4    HO4    SING N N 17 
BGL C5    O5     SING N N 18 
BGL C5    C6     SING N N 19 
BGL C5    H5     SING N N 20 
BGL C6    O6     SING N N 21 
BGL C6    H61    SING N N 22 
BGL C6    H62    SING N N 23 
BGL O6    HO6    SING N N 24 
BGL "C1'" "C2'"  SING N N 25 
BGL "C1'" "H1'1" SING N N 26 
BGL "C1'" "H1'2" SING N N 27 
BGL "C2'" "C3'"  SING N N 28 
BGL "C2'" "H2'1" SING N N 29 
BGL "C2'" "H2'2" SING N N 30 
BGL "C3'" "C4'"  SING N N 31 
BGL "C3'" "H3'1" SING N N 32 
BGL "C3'" "H3'2" SING N N 33 
BGL "C4'" "C5'"  SING N N 34 
BGL "C4'" "H4'1" SING N N 35 
BGL "C4'" "H4'2" SING N N 36 
BGL "C5'" "C6'"  SING N N 37 
BGL "C5'" "H5'1" SING N N 38 
BGL "C5'" "H5'2" SING N N 39 
BGL "C6'" "C7'"  SING N N 40 
BGL "C6'" "H6'1" SING N N 41 
BGL "C6'" "H6'2" SING N N 42 
BGL "C7'" "C8'"  SING N N 43 
BGL "C7'" "H7'1" SING N N 44 
BGL "C7'" "H7'2" SING N N 45 
BGL "C8'" "H8'1" SING N N 46 
BGL "C8'" "H8'2" SING N N 47 
BGL "C8'" "H8'3" SING N N 48 
# 
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 
BGL SMILES           ACDLabs              10.04 O(CCCCCCCC)C1C(O)C(O)C(OC1O)CO                                                                                       
BGL InChI            InChI                1.02b InChI=1/C14H28O6/c1-2-3-4-5-6-7-8-19-13-12(17)11(16)10(9-15)20-14(13)18/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1 
BGL InChIKey         InChI                1.02b BVHPDIWLWHHJPD-RKQHYHRCBZ                                                                                            
BGL SMILES_CANONICAL CACTVS               3.341 CCCCCCCCO[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O                                                                   
BGL SMILES           CACTVS               3.341 CCCCCCCCO[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O                                                                          
BGL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O                                                                   
BGL SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCOC1C(C(C(OC1O)CO)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 
BGL "SYSTEMATIC NAME" ACDLabs              10.04 2-O-octyl-beta-D-glucopyranose                                
BGL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-octoxy-oxane-2,4,5-triol 
# 
