data_BOG
# 
_chem_comp.id                                    BOG 
_chem_comp.name                                  B-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                     BOG 
_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        3BIF 
_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 
BOG C1     C1     C 0 1 N N R -22.384 -89.769 58.441 -0.643 -0.195 -1.766 C1     BOG 1  
BOG O1     O1     O 0 1 N N N -22.896 -88.914 57.431 -1.239 0.229  -0.538 O1     BOG 2  
BOG C2     C2     C 0 1 N N R -21.602 -88.949 59.453 -1.534 0.226  -2.936 C2     BOG 3  
BOG O2     O2     O 0 1 N N N -20.557 -88.251 58.818 -2.831 -0.352 -2.783 O2     BOG 4  
BOG C3     C3     C 0 1 N N S -21.022 -89.890 60.480 -0.904 -0.264 -4.245 C3     BOG 5  
BOG O3     O3     O 0 1 N N N -20.242 -89.153 61.430 -1.642 0.246  -5.357 O3     BOG 6  
BOG C4     C4     C 0 1 N N S -22.180 -90.578 61.181 0.541  0.239  -4.312 C4     BOG 7  
BOG O4     O4     O 0 1 N N N -21.674 -91.502 62.133 1.195  -0.327 -5.449 O4     BOG 8  
BOG C5     C5     C 0 1 N N R -23.036 -91.320 60.146 1.275  -0.182 -3.037 C5     BOG 9  
BOG O5     O5     O 0 1 N N N -23.463 -90.426 59.115 0.644  0.402  -1.900 O5     BOG 10 
BOG C6     C6     C 0 1 N N N -24.240 -91.914 60.840 2.729  0.287  -3.110 C6     BOG 11 
BOG O6     O6     O 0 1 N N N -23.851 -93.111 61.490 3.419  -0.111 -1.923 O6     BOG 12 
BOG "C1'"  "C1'"  C 0 1 N N N -22.123 -88.891 56.237 -0.368 -0.194 0.511  "C1'"  BOG 13 
BOG "C2'"  "C2'"  C 0 1 N N N -21.748 -87.454 55.914 -0.951 0.231  1.860  "C2'"  BOG 14 
BOG "C3'"  "C3'"  C 0 1 N N N -20.235 -87.325 55.968 -0.018 -0.221 2.985  "C3'"  BOG 15 
BOG "C4'"  "C4'"  C 0 1 N N N -19.852 -85.911 56.349 -0.601 0.204  4.334  "C4'"  BOG 16 
BOG "C5'"  "C5'"  C 0 1 N N N -18.352 -85.778 56.233 0.331  -0.249 5.459  "C5'"  BOG 17 
BOG "C6'"  "C6'"  C 0 1 N N N -17.911 -84.459 56.821 -0.251 0.176  6.808  "C6'"  BOG 18 
BOG "C7'"  "C7'"  C 0 1 N N N -16.411 -84.301 56.609 0.681  -0.276 7.932  "C7'"  BOG 19 
BOG "C8'"  "C8'"  C 0 1 N N N -15.984 -82.949 57.149 0.098  0.149  9.281  "C8'"  BOG 20 
BOG H1     H1     H 0 1 N N N -21.717 -90.528 57.968 -0.540 -1.281 -1.762 H1     BOG 21 
BOG H2     H2     H 0 1 N N N -22.280 -88.208 59.937 -1.619 1.312  -2.958 H2     BOG 22 
BOG HO2    HO2    H 0 1 N N N -20.068 -87.738 59.450 -3.190 -0.017 -1.950 HO2    BOG 23 
BOG H3     H3     H 0 1 N N N -20.359 -90.642 59.992 -0.913 -1.354 -4.270 H3     BOG 24 
BOG HO3    HO3    H 0 1 N N N -19.876 -89.745 62.076 -2.543 -0.094 -5.275 HO3    BOG 25 
BOG H4     H4     H 0 1 N N N -22.807 -89.816 61.701 0.545  1.326  -4.392 H4     BOG 26 
BOG HO4    HO4    H 0 1 N N N -22.398 -91.932 62.571 0.701  -0.036 -6.228 HO4    BOG 27 
BOG H5     H5     H 0 1 N N N -22.428 -92.129 59.679 1.250  -1.268 -2.947 H5     BOG 28 
BOG H61    H61    H 0 1 N N N -24.729 -91.192 61.535 3.213  -0.158 -3.978 H61    BOG 29 
BOG H62    H62    H 0 1 N N N -25.098 -92.067 60.145 2.756  1.373  -3.197 H62    BOG 30 
BOG HO6    HO6    H 0 1 N N N -24.607 -93.484 61.926 4.329  0.204  -2.010 HO6    BOG 31 
BOG "H1'1" "1H1'" H 0 0 N N N -21.231 -89.558 56.296 0.611  0.264  0.378  "H1'1" BOG 32 
BOG "H1'2" "2H1'" H 0 0 N N N -22.640 -89.395 55.387 -0.268 -1.279 0.485  "H1'2" BOG 33 
BOG "H2'1" "1H2'" H 0 0 N N N -22.172 -87.109 54.941 -1.930 -0.226 1.994  "H2'1" BOG 34 
BOG "H2'2" "2H2'" H 0 0 N N N -22.263 -86.718 56.574 -1.051 1.316  1.886  "H2'2" BOG 35 
BOG "H3'1" "1H3'" H 0 0 N N N -19.774 -88.080 56.646 0.961  0.236  2.852  "H3'1" BOG 36 
BOG "H3'2" "2H3'" H 0 0 N N N -19.753 -87.647 55.015 0.081  -1.307 2.959  "H3'2" BOG 37 
BOG "H4'1" "1H4'" H 0 0 N N N -20.398 -85.143 55.753 -1.581 -0.254 4.467  "H4'1" BOG 38 
BOG "H4'2" "2H4'" H 0 0 N N N -20.232 -85.619 57.356 -0.701 1.289  4.360  "H4'2" BOG 39 
BOG "H5'1" "1H5'" H 0 0 N N N -17.817 -86.642 56.691 1.311  0.209  5.325  "H5'1" BOG 40 
BOG "H5'2" "2H5'" H 0 0 N N N -17.998 -85.909 55.183 0.431  -1.334 5.433  "H5'2" BOG 41 
BOG "H6'1" "1H6'" H 0 0 N N N -18.490 -83.597 56.415 -1.231 -0.281 6.941  "H6'1" BOG 42 
BOG "H6'2" "2H6'" H 0 0 N N N -18.202 -84.352 57.891 -0.351 1.261  6.834  "H6'2" BOG 43 
BOG "H7'1" "1H7'" H 0 0 N N N -15.826 -85.141 57.051 1.661  0.181  7.799  "H7'1" BOG 44 
BOG "H7'2" "2H7'" H 0 0 N N N -16.112 -84.449 55.545 0.781  -1.361 7.906  "H7'2" BOG 45 
BOG "H8'1" "1H8'" H 0 0 N N N -14.885 -82.833 56.993 0.763  -0.173 10.083 "H8'1" BOG 46 
BOG "H8'2" "2H8'" H 0 0 N N N -16.568 -82.108 56.706 -0.001 1.234  9.308  "H8'2" BOG 47 
BOG "H8'3" "3H8'" H 0 0 N N N -16.282 -82.800 58.213 -0.881 -0.309 9.415  "H8'3" BOG 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 
BOG C1    O1     SING N N 1  
BOG C1    C2     SING N N 2  
BOG C1    O5     SING N N 3  
BOG C1    H1     SING N N 4  
BOG O1    "C1'"  SING N N 5  
BOG C2    O2     SING N N 6  
BOG C2    C3     SING N N 7  
BOG C2    H2     SING N N 8  
BOG O2    HO2    SING N N 9  
BOG C3    O3     SING N N 10 
BOG C3    C4     SING N N 11 
BOG C3    H3     SING N N 12 
BOG O3    HO3    SING N N 13 
BOG C4    O4     SING N N 14 
BOG C4    C5     SING N N 15 
BOG C4    H4     SING N N 16 
BOG O4    HO4    SING N N 17 
BOG C5    O5     SING N N 18 
BOG C5    C6     SING N N 19 
BOG C5    H5     SING N N 20 
BOG C6    O6     SING N N 21 
BOG C6    H61    SING N N 22 
BOG C6    H62    SING N N 23 
BOG O6    HO6    SING N N 24 
BOG "C1'" "C2'"  SING N N 25 
BOG "C1'" "H1'1" SING N N 26 
BOG "C1'" "H1'2" SING N N 27 
BOG "C2'" "C3'"  SING N N 28 
BOG "C2'" "H2'1" SING N N 29 
BOG "C2'" "H2'2" SING N N 30 
BOG "C3'" "C4'"  SING N N 31 
BOG "C3'" "H3'1" SING N N 32 
BOG "C3'" "H3'2" SING N N 33 
BOG "C4'" "C5'"  SING N N 34 
BOG "C4'" "H4'1" SING N N 35 
BOG "C4'" "H4'2" SING N N 36 
BOG "C5'" "C6'"  SING N N 37 
BOG "C5'" "H5'1" SING N N 38 
BOG "C5'" "H5'2" SING N N 39 
BOG "C6'" "C7'"  SING N N 40 
BOG "C6'" "H6'1" SING N N 41 
BOG "C6'" "H6'2" SING N N 42 
BOG "C7'" "C8'"  SING N N 43 
BOG "C7'" "H7'1" SING N N 44 
BOG "C7'" "H7'2" SING N N 45 
BOG "C8'" "H8'1" SING N N 46 
BOG "C8'" "H8'2" SING N N 47 
BOG "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 
BOG SMILES           ACDLabs              10.04 O(CCCCCCCC)C1OC(C(O)C(O)C1O)CO                                                                                       
BOG InChI            InChI                1.02b InChI=1/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1 
BOG InChIKey         InChI                1.02b HEGSGKPQLMEBJL-RKQHYHRCBI                                                                                            
BOG SMILES_CANONICAL CACTVS               3.341 CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O                                                                   
BOG SMILES           CACTVS               3.341 CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                          
BOG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O                                                                 
BOG SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCOC1C(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 
BOG "SYSTEMATIC NAME" ACDLabs              10.04 "octyl beta-D-glucopyranoside"                                
BOG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxy-oxane-3,4,5-triol 
# 
