data_BNG
# 
_chem_comp.id                                    BNG 
_chem_comp.name                                  B-NONYLGLUCOSIDE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C15 H30 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                        306.395 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BNG 
_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        1EHK 
_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 
BNG C1     C1     C 0 1 N N R 97.483  10.394 31.666 0.640  0.198  -2.260 C1     BNG 1  
BNG C2     C2     C 0 1 N N R 98.660  9.470  32.079 1.506  -0.211 -3.454 C2     BNG 2  
BNG C3     C3     C 0 1 N N S 98.820  8.402  31.007 0.844  0.284  -4.744 C3     BNG 3  
BNG C4     C4     C 0 1 N N S 97.513  7.623  30.951 -0.600 -0.227 -4.781 C4     BNG 4  
BNG C5     C5     C 0 1 N N R 96.361  8.595  30.594 -1.307 0.182  -3.487 C5     BNG 5  
BNG C6     C6     C 0 1 N N N 95.040  7.818  30.534 -2.759 -0.296 -3.529 C6     BNG 6  
BNG "C1'"  "C1'"  C 0 1 N N N 98.148  12.569 32.183 0.418  0.181  0.023  "C1'"  BNG 7  
BNG "C2'"  "C2'"  C 0 1 N N N 97.914  13.818 33.044 1.034  -0.249 1.355  "C2'"  BNG 8  
BNG "C3'"  "C3'"  C 0 1 N N N 96.526  14.391 32.841 0.125  0.191  2.504  "C3'"  BNG 9  
BNG "C4'"  "C4'"  C 0 1 N N N 96.446  15.844 33.292 0.741  -0.240 3.836  "C4'"  BNG 10 
BNG "C5'"  "C5'"  C 0 1 N N N 95.085  16.439 32.952 -0.167 0.200  4.985  "C5'"  BNG 11 
BNG "C6'"  "C6'"  C 0 1 N N N 95.058  17.949 33.134 0.448  -0.230 6.318  "C6'"  BNG 12 
BNG "C7'"  "C7'"  C 0 1 N N N 93.750  18.535 32.608 -0.460 0.210  7.466  "C7'"  BNG 13 
BNG "C8'"  "C8'"  C 0 1 N N N 93.747  20.058 32.642 0.155  -0.220 8.799  "C8'"  BNG 14 
BNG "C9'"  "C9'"  C 0 1 N N N 92.474  20.575 31.993 -0.753 0.220  9.948  "C9'"  BNG 15 
BNG O1     O1     O 0 1 N N N 97.356  11.452 32.609 1.267  -0.230 -1.049 O1     BNG 16 
BNG O2     O2     O 0 1 N N N 99.871  10.230 32.177 2.803  0.374  -3.327 O2     BNG 17 
BNG O3     O3     O 0 1 N N N 99.903  7.525  31.341 1.558  -0.215 -5.876 O3     BNG 18 
BNG O4     O4     O 0 1 N N N 97.609  6.590  29.961 -1.283 0.342  -5.899 O4     BNG 19 
BNG O5     O5     O 0 1 N N N 96.271  9.649  31.552 -0.646 -0.406 -2.368 O5     BNG 20 
BNG O6     O6     O 0 1 N N N 93.956  8.644  30.152 -3.424 0.091  -2.324 O6     BNG 21 
BNG H1     H1     H 0 1 N N N 97.695  10.835 30.664 0.531  1.283  -2.247 H1     BNG 22 
BNG H2     H2     H 0 1 N N N 98.449  9.004  33.070 1.597  -1.296 -3.484 H2     BNG 23 
BNG H3     H3     H 0 1 N N N 99.048  8.864  30.018 0.846  1.374  -4.762 H3     BNG 24 
BNG H4     H4     H 0 1 N N N 97.309  7.153  31.941 -0.600 -1.313 -4.868 H4     BNG 25 
BNG H5     H5     H 0 1 N N N 96.569  9.051  29.598 -1.286 1.268  -3.390 H5     BNG 26 
BNG H61    1H6    H 0 1 N N N 95.124  6.927  29.868 -3.265 0.153  -4.383 H61    BNG 27 
BNG H62    2H6    H 0 1 N N N 94.832  7.298  31.498 -2.782 -1.381 -3.623 H62    BNG 28 
BNG "H1'1" "1H1'" H 0 0 N N N 97.982  12.789 31.102 -0.562 -0.282 -0.090 "H1'1" BNG 29 
BNG "H1'2" "2H1'" H 0 0 N N N 99.230  12.303 32.147 0.311  1.265  0.006  "H1'2" BNG 30 
BNG "H2'1" "1H2'" H 0 0 N N N 98.113  13.611 34.121 2.014  0.213  1.469  "H2'1" BNG 31 
BNG "H2'2" "2H2'" H 0 0 N N N 98.700  14.587 32.864 1.141  -1.334 1.372  "H2'2" BNG 32 
BNG "H3'1" "1H3'" H 0 0 N N N 96.187  14.273 31.785 -0.854 -0.272 2.390  "H3'1" BNG 33 
BNG "H3'2" "2H3'" H 0 0 N N N 95.750  13.766 33.342 0.018  1.275  2.487  "H3'2" BNG 34 
BNG "H4'1" "1H4'" H 0 0 N N N 96.686  15.954 34.375 1.721  0.223  3.950  "H4'1" BNG 35 
BNG "H4'2" "2H4'" H 0 0 N N N 97.280  16.453 32.872 0.848  -1.324 3.853  "H4'2" BNG 36 
BNG "H5'1" "1H5'" H 0 0 N N N 94.763  16.150 31.924 -1.147 -0.262 4.871  "H5'1" BNG 37 
BNG "H5'2" "2H5'" H 0 0 N N N 94.272  15.947 33.535 -0.274 1.285  4.968  "H5'2" BNG 38 
BNG "H6'1" "1H6'" H 0 0 N N N 95.243  18.240 34.194 1.428  0.232  6.431  "H6'1" BNG 39 
BNG "H6'2" "2H6'" H 0 0 N N N 95.945  18.436 32.667 0.555  -1.315 6.334  "H6'2" BNG 40 
BNG "H7'1" "1H7'" H 0 0 N N N 93.519  18.153 31.585 -1.440 -0.252 7.353  "H7'1" BNG 41 
BNG "H7'2" "2H7'" H 0 0 N N N 92.872  18.117 33.154 -0.567 1.295  7.450  "H7'2" BNG 42 
BNG "H8'1" "1H8'" H 0 0 N N N 93.886  20.457 33.673 1.135  0.242  8.913  "H8'1" BNG 43 
BNG "H8'2" "2H8'" H 0 0 N N N 94.663  20.492 32.178 0.262  -1.305 8.816  "H8'2" BNG 44 
BNG "H9'1" "1H9'" H 0 0 N N N 92.471  21.689 32.017 -0.314 -0.086 10.897 "H9'1" BNG 45 
BNG "H9'2" "2H9'" H 0 0 N N N 92.334  20.175 30.961 -0.860 1.305  9.931  "H9'2" BNG 46 
BNG "H9'3" "3H9'" H 0 0 N N N 91.557  20.140 32.456 -1.733 -0.242 9.834  "H9'3" BNG 47 
BNG HO2    HO2    H 0 1 N N N 100.591 9.664  32.429 3.183  0.036  -2.504 HO2    BNG 48 
BNG HO3    HO3    H 0 1 N N N 100.002 6.858  30.671 2.459  0.130  -5.813 HO3    BNG 49 
BNG HO4    HO4    H 0 1 N N N 96.793  6.103  29.926 -0.805 0.060  -6.692 HO4    BNG 50 
BNG HO6    HO6    H 0 1 N N N 93.137  8.162  30.114 -4.334 -0.228 -2.392 HO6    BNG 51 
# 
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 
BNG C1    C2     SING N N 1  
BNG C1    O1     SING N N 2  
BNG C1    O5     SING N N 3  
BNG C1    H1     SING N N 4  
BNG C2    C3     SING N N 5  
BNG C2    O2     SING N N 6  
BNG C2    H2     SING N N 7  
BNG C3    C4     SING N N 8  
BNG C3    O3     SING N N 9  
BNG C3    H3     SING N N 10 
BNG C4    C5     SING N N 11 
BNG C4    O4     SING N N 12 
BNG C4    H4     SING N N 13 
BNG C5    C6     SING N N 14 
BNG C5    O5     SING N N 15 
BNG C5    H5     SING N N 16 
BNG C6    O6     SING N N 17 
BNG C6    H61    SING N N 18 
BNG C6    H62    SING N N 19 
BNG "C1'" "C2'"  SING N N 20 
BNG "C1'" O1     SING N N 21 
BNG "C1'" "H1'1" SING N N 22 
BNG "C1'" "H1'2" SING N N 23 
BNG "C2'" "C3'"  SING N N 24 
BNG "C2'" "H2'1" SING N N 25 
BNG "C2'" "H2'2" SING N N 26 
BNG "C3'" "C4'"  SING N N 27 
BNG "C3'" "H3'1" SING N N 28 
BNG "C3'" "H3'2" SING N N 29 
BNG "C4'" "C5'"  SING N N 30 
BNG "C4'" "H4'1" SING N N 31 
BNG "C4'" "H4'2" SING N N 32 
BNG "C5'" "C6'"  SING N N 33 
BNG "C5'" "H5'1" SING N N 34 
BNG "C5'" "H5'2" SING N N 35 
BNG "C6'" "C7'"  SING N N 36 
BNG "C6'" "H6'1" SING N N 37 
BNG "C6'" "H6'2" SING N N 38 
BNG "C7'" "C8'"  SING N N 39 
BNG "C7'" "H7'1" SING N N 40 
BNG "C7'" "H7'2" SING N N 41 
BNG "C8'" "C9'"  SING N N 42 
BNG "C8'" "H8'1" SING N N 43 
BNG "C8'" "H8'2" SING N N 44 
BNG "C9'" "H9'1" SING N N 45 
BNG "C9'" "H9'2" SING N N 46 
BNG "C9'" "H9'3" SING N N 47 
BNG O2    HO2    SING N N 48 
BNG O3    HO3    SING N N 49 
BNG O4    HO4    SING N N 50 
BNG O6    HO6    SING N N 51 
# 
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 
BNG SMILES           ACDLabs              10.04 O(CCCCCCCCC)C1OC(C(O)C(O)C1O)CO                                                                                          
BNG InChI            InChI                1.02b InChI=1/C15H30O6/c1-2-3-4-5-6-7-8-9-20-15-14(19)13(18)12(17)11(10-16)21-15/h11-19H,2-10H2,1H3/t11-,12-,13+,14-,15-/m1/s1 
BNG InChIKey         InChI                1.02b QFAPUKLCALRPLH-UXXRCYHCBU                                                                                                
BNG SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O                                                                      
BNG SMILES           CACTVS               3.341 CCCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                             
BNG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O                                                                    
BNG SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCOC1C(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 
BNG "SYSTEMATIC NAME" ACDLabs              10.04 "nonyl beta-D-glucopyranoside"                                
BNG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-nonoxy-oxane-3,4,5-triol 
# 
