data_0BD
# 
_chem_comp.id                                    0BD 
_chem_comp.name                                  "3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranosyl-beta-D-glucopyranoside" 
_chem_comp.type                                  D-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C21 H40 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2,6-dimethyl-4-heptyl 4-O-methyl-beta-D-glucopyranoside" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-20 
_chem_comp.pdbx_modified_date                    2009-03-20 
_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                        468.536 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0BD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3FQQ 
_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 
0BD C1   C1   C 0 1 N N R 32.917 7.120  8.420  1.229  1.081  -1.383 C1   DMU 1  
0BD C2   C2   C 0 1 N N R 33.406 8.410  9.093  -0.048 1.514  -0.656 C2   DMU 2  
0BD C3   C3   C 0 1 N N S 34.857 8.736  8.700  -0.612 0.319  0.118  C3   DMU 3  
0BD C4   C4   C 0 1 N N R 34.948 8.747  7.157  0.456  -0.205 1.081  C4   DMU 4  
0BD O5   O5   O 0 1 N N N 34.449 7.518  6.583  1.627  -0.561 0.344  O5   DMU 5  
0BD C6   C6   C 0 1 N N R 33.084 7.247  6.892  2.226  0.528  -0.362 C6   DMU 6  
0BD O7   O7   O 0 1 N N N 35.226 10.003 9.283  -1.763 0.729  0.859  O7   DMU 7  
0BD O16  O16  O 0 1 N N N 32.742 5.991  6.299  3.397  0.070  -1.040 O16  DMU 8  
0BD C18  C18  C 0 1 N N N 32.386 5.896  4.916  4.492  -0.230 -0.171 C18  DMU 9  
0BD C19  C19  C 0 1 N N N 32.948 4.540  4.458  5.202  -1.493 -0.663 C19  DMU 10 
0BD C22  C22  C 0 1 N N N 34.472 4.438  4.610  4.251  -2.687 -0.559 C22  DMU 11 
0BD O49  O49  O 0 1 N N N 31.554 6.841  8.784  1.804  2.207  -2.050 O49  DMU 12 
0BD O55  O55  O 0 1 N N N 33.366 8.248  10.504 -1.012 1.964  -1.610 O55  DMU 13 
0BD C57  C57  C 0 1 N N N 36.384 8.920  6.680  -0.079 -1.437 1.815  C57  DMU 14 
0BD O61  O61  O 0 1 N N N 36.279 9.493  5.378  0.871  -1.857 2.796  O61  DMU 15 
0BD C10  C10  C 0 1 N N R 36.367 9.337  9.410  -2.993 0.597  0.142  C10  DMU 16 
0BD C14  C14  C 0 1 N N N 35.191 5.316  3.569  4.910  -3.920 -1.179 C14  DMU 17 
0BD C13  C13  C 0 1 N N N 34.884 2.966  4.443  3.936  -2.962 0.913  C13  DMU 18 
0BD C    C    C 0 1 N N N 30.861 5.834  4.765  5.476  0.941  -0.168 C    DMU 19 
0BD C12  C12  C 0 1 N N N 30.144 6.766  3.767  4.809  2.167  0.459  C12  DMU 20 
0BD C16  C16  C 0 1 N N N 28.809 6.101  3.424  4.530  1.895  1.938  C16  DMU 21 
0BD C15  C15  C 0 1 N N N 30.877 7.128  2.467  5.738  3.375  0.329  C15  DMU 22 
0BD O71  O71  O 0 1 N N N 37.588 10.048 8.796  -3.306 -0.788 -0.014 O71  0BD 23 
0BD C17  C17  C 0 1 N N S 36.174 9.319  10.937 -4.115 1.288  0.923  C17  0BD 24 
0BD C181 C181 C 0 0 N N S 37.709 11.457 9.406  -4.510 -1.035 -0.743 C181 0BD 25 
0BD C191 C191 C 0 0 N N S 36.295 10.728 11.547 -5.439 1.090  0.179  C191 0BD 26 
0BD C20  C20  C 0 1 N N S 37.673 11.411 10.945 -5.693 -0.410 0.001  C20  0BD 27 
0BD H1   H1   H 0 1 N N N 33.524 6.271  8.768  0.988  0.308  -2.113 H1   DMU 28 
0BD H2   H2   H 0 1 N N N 32.749 9.228  8.763  0.184  2.322  0.038  H2   DMU 29 
0BD H3   H3   H 0 1 N N N 35.562 7.981  9.080  -0.890 -0.470 -0.582 H3   DMU 30 
0BD H4   H4   H 0 1 N N N 34.332 9.597  6.828  0.704  0.570  1.806  H4   DMU 31 
0BD H6   H6   H 0 1 N N N 32.443 8.057  6.514  2.497  1.313  0.343  H6   DMU 32 
0BD H18  H18  H 0 1 N N N 32.767 6.755  4.344  4.118  -0.394 0.840  H18  DMU 33 
0BD H19  H19  H 0 1 N N N 32.487 3.751  5.070  5.505  -1.358 -1.701 H19  DMU 34 
0BD H19A H19A H 0 0 N N N 32.715 4.430  3.389  6.083  -1.676 -0.048 H19A DMU 35 
0BD H22  H22  H 0 1 N N N 34.763 4.800  5.607  3.327  -2.462 -1.092 H22  DMU 36 
0BD HO49 HO49 H 0 0 N N N 31.484 6.779  9.729  2.617  2.005  -2.533 HO49 DMU 37 
0BD HO55 HO55 H 0 0 N N N 33.357 7.322  10.717 -0.718 2.717  -2.141 HO55 DMU 38 
0BD H57  H57  H 0 1 N N N 36.946 9.581  7.356  -1.020 -1.188 2.304  H57  DMU 39 
0BD H57A H57A H 0 0 N N N 36.928 7.964  6.664  -0.243 -2.243 1.100  H57A DMU 40 
0BD HO61 HO61 H 0 0 N N N 36.256 10.440 5.449  0.598  -2.635 3.301  HO61 DMU 41 
0BD H10  H10  H 0 1 N N N 36.561 8.378  8.908  -2.894 1.061  -0.839 H10  DMU 42 
0BD H14  H14  H 0 1 N N N 35.362 6.318  3.989  4.201  -4.747 -1.185 H14  DMU 43 
0BD H14A H14A H 0 0 N N N 36.156 4.858  3.307  5.213  -3.694 -2.202 H14A DMU 44 
0BD H14B H14B H 0 0 N N N 34.568 5.399  2.666  5.787  -4.196 -0.593 H14B DMU 45 
0BD H13  H13  H 0 1 N N N 34.982 2.731  3.373  3.466  -2.083 1.354  H13  DMU 46 
0BD H13A H13A H 0 0 N N N 35.848 2.796  4.946  3.258  -3.812 0.986  H13A DMU 47 
0BD H13B H13B H 0 0 N N N 34.117 2.318  4.891  4.860  -3.187 1.446  H13B DMU 48 
0BD H    H    H 0 1 N N N 30.628 4.808  4.445  6.359  0.672  0.412  H    DMU 49 
0BD HA   HA   H 0 1 N N N 30.490 6.170  5.745  5.770  1.171  -1.192 HA   DMU 50 
0BD H12  H12  H 0 1 N N N 30.060 7.736  4.279  3.871  2.373  -0.056 H12  DMU 51 
0BD H16  H16  H 0 1 N N N 28.231 5.941  4.346  5.468  1.689  2.453  H16  DMU 52 
0BD H16A H16A H 0 0 N N N 28.240 6.751  2.742  4.054  2.768  2.385  H16A DMU 53 
0BD H16B H16B H 0 0 N N N 28.996 5.133  2.937  3.868  1.034  2.031  H16B DMU 54 
0BD H15  H15  H 0 1 N N N 30.149 7.215  1.647  5.938  3.569  -0.725 H15  DMU 55 
0BD H15A H15A H 0 0 N N N 31.400 8.087  2.596  5.263  4.249  0.775  H15A DMU 56 
0BD H15B H15B H 0 0 N N N 31.607 6.341  2.227  6.677  3.169  0.844  H15B DMU 57 
0BD O8   O8   O 0 1 N N N 37.261 8.557  11.469 -3.832 2.684  1.031  O8   0BD 58 
0BD H31  H31  H 0 1 N N N 35.178 8.912  11.168 -4.187 0.851  1.919  H31  0BD 59 
0BD C21  C21  C 0 1 N N N 36.451 12.229 8.966  -4.728 -2.544 -0.873 C21  0BD 60 
0BD H32  H32  H 0 1 N N N 38.655 11.914 9.079  -4.431 -0.592 -1.737 H32  0BD 61 
0BD O9   O9   O 0 1 N N N 36.464 10.536 12.954 -5.367 1.718  -1.102 O9   0BD 62 
0BD H33  H33  H 0 1 N N N 35.424 11.362 11.324 -6.251 1.532  0.757  H33  0BD 63 
0BD O10  O10  O 0 1 N N N 37.677 12.783 11.347 -5.830 -1.027 1.283  O10  0BD 64 
0BD H34  H34  H 0 1 N N N 38.517 10.810 11.314 -6.606 -0.559 -0.575 H34  0BD 65 
0BD H35  H35  H 0 1 N N N 35.808 11.570 8.364  -5.690 -2.733 -1.350 H35  0BD 66 
0BD O11  O11  O 0 1 N N N 36.836 13.363 8.184  -3.683 -3.110 -1.666 O11  0BD 67 
0BD H36  H36  H 0 1 N N N 35.899 12.567 9.855  -4.719 -2.999 0.118  H36  0BD 68 
0BD H37  H37  H 0 1 N N N 37.896 8.388  10.783 -3.003 2.883  1.488  H37  0BD 69 
0BD H38  H38  H 0 1 N N N 36.501 9.606  13.145 -5.201 2.670  -1.064 H38  0BD 70 
0BD H39  H39  H 0 1 N N N 37.678 12.836 12.296 -6.562 -0.679 1.810  H39  0BD 71 
0BD H40  H40  H 0 1 N N N 36.921 14.123 8.748  -3.757 -4.066 -1.791 H40  0BD 72 
# 
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 
0BD C1   C2   SING N N 1  
0BD C1   C6   SING N N 2  
0BD C1   O49  SING N N 3  
0BD C2   C3   SING N N 4  
0BD C2   O55  SING N N 5  
0BD C3   C4   SING N N 6  
0BD C3   O7   SING N N 7  
0BD C4   O5   SING N N 8  
0BD C4   C57  SING N N 9  
0BD O5   C6   SING N N 10 
0BD C6   O16  SING N N 11 
0BD O7   C10  SING N N 12 
0BD O16  C18  SING N N 13 
0BD C18  C19  SING N N 14 
0BD C18  C    SING N N 15 
0BD C19  C22  SING N N 16 
0BD C22  C14  SING N N 17 
0BD C22  C13  SING N N 18 
0BD C57  O61  SING N N 19 
0BD C    C12  SING N N 20 
0BD C12  C16  SING N N 21 
0BD C12  C15  SING N N 22 
0BD C10  O71  SING N N 23 
0BD C10  C17  SING N N 24 
0BD O71  C181 SING N N 25 
0BD C17  C191 SING N N 26 
0BD C181 C20  SING N N 27 
0BD C20  C191 SING N N 28 
0BD C1   H1   SING N N 29 
0BD C2   H2   SING N N 30 
0BD C3   H3   SING N N 31 
0BD C4   H4   SING N N 32 
0BD C6   H6   SING N N 33 
0BD C18  H18  SING N N 34 
0BD C19  H19  SING N N 35 
0BD C19  H19A SING N N 36 
0BD C22  H22  SING N N 37 
0BD O49  HO49 SING N N 38 
0BD O55  HO55 SING N N 39 
0BD C57  H57  SING N N 40 
0BD C57  H57A SING N N 41 
0BD O61  HO61 SING N N 42 
0BD C10  H10  SING N N 43 
0BD C14  H14  SING N N 44 
0BD C14  H14A SING N N 45 
0BD C14  H14B SING N N 46 
0BD C13  H13  SING N N 47 
0BD C13  H13A SING N N 48 
0BD C13  H13B SING N N 49 
0BD C    H    SING N N 50 
0BD C    HA   SING N N 51 
0BD C12  H12  SING N N 52 
0BD C16  H16  SING N N 53 
0BD C16  H16A SING N N 54 
0BD C16  H16B SING N N 55 
0BD C15  H15  SING N N 56 
0BD C15  H15A SING N N 57 
0BD C15  H15B SING N N 58 
0BD C17  O8   SING N N 59 
0BD C17  H31  SING N N 60 
0BD C181 C21  SING N N 61 
0BD C181 H32  SING N N 62 
0BD C191 O9   SING N N 63 
0BD C191 H33  SING N N 64 
0BD C20  O10  SING N N 65 
0BD C20  H34  SING N N 66 
0BD C21  H35  SING N N 67 
0BD C21  O11  SING N N 68 
0BD C21  H36  SING N N 69 
0BD O8   H37  SING N N 70 
0BD O9   H38  SING N N 71 
0BD O10  H39  SING N N 72 
0BD O11  H40  SING N N 73 
# 
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 
0BD InChI            InChI                1.02b InChI=1/C21H40O11/c1-9(2)5-11(6-10(3)4)29-20-18(28)16(26)19(13(8-23)31-20)32-21-17(27)15(25)14(24)12(7-22)30-21/h9-28H,5-8H2,1-4H3/t12-,13+,14+,15-,16+,17-,18+,19+,20+,21+/m0/s1 
0BD InChIKey         InChI                1.02b RCXNRCWFTSDLDY-RDEKNSNJBE                                                                                                                                                         
0BD SMILES_CANONICAL CACTVS               3.352 CC(C)CC(CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O                                                                               
0BD SMILES           CACTVS               3.352 CC(C)CC(CC(C)C)O[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O                                                                                              
0BD SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 CC(C)CC(CC(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O                                                                           
0BD SMILES           "OpenEye OEToolkits" 1.6.1 CC(C)CC(CC(C)C)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           0BD 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.6.1 
_pdbx_chem_comp_identifier.identifier        (2R,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-(2,6-dimethylheptan-4-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
