data_DA8
# 
_chem_comp.id                                    DA8 
_chem_comp.name                                  "octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H38 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Alpha-L-Fucp-(1,2)-Beta-D-3-deoxy-Galp-O(CH2)7CH3 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-07 
_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                        422.510 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DA8 
_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        2RJ7 
_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 
DA8 C16  C16  C 0 1 N N N -4.673  -4.332  5.858 -7.409  0.505  0.133  C16  DA8 1  
DA8 C15  C15  C 0 1 N N N -6.202  -4.289  5.799 -6.298  -0.383 -0.430 C15  DA8 2  
DA8 C14  C14  C 0 1 N N N -6.758  -5.745  5.850 -4.956  0.034  0.175  C14  DA8 3  
DA8 C13  C13  C 0 1 N N N -7.979  -5.961  4.963 -3.844  -0.854 -0.388 C13  DA8 4  
DA8 C12  C12  C 0 1 N N N -8.654  -7.353  4.890 -2.503  -0.437 0.217  C12  DA8 5  
DA8 C11  C11  C 0 1 N N N -8.122  -8.507  5.744 -1.391  -1.325 -0.346 C11  DA8 6  
DA8 O1   O1   O 0 1 N N N -8.847  -9.661  5.547 -0.126  -0.870 0.139  O1   DA8 7  
DA8 C1   C1   C 0 1 N N R -8.385  -10.737 6.365 0.993   -1.565 -0.416 C1   DA8 8  
DA8 O5   O5   O 0 1 N N N -7.030  -11.068 5.984 1.034   -2.895 0.106  O5   DA8 9  
DA8 C5   C5   C 0 1 N N R -6.524  -12.189 6.722 2.106   -3.689 -0.405 C5   DA8 10 
DA8 C6   C6   C 0 1 N N N -5.005  -12.382 6.446 2.034   -5.093 0.199  C6   DA8 11 
DA8 O6   O6   O 0 1 N N N -4.317  -11.166 6.847 0.840   -5.741 -0.243 O6   DA8 12 
DA8 C4   C4   C 0 1 N N R -7.355  -13.461 6.436 3.443   -3.041 -0.033 C4   DA8 13 
DA8 O4   O4   O 0 1 N N N -7.333  -13.790 5.032 3.575   -3.002 1.389  O4   DA8 14 
DA8 C3   C3   C 0 1 N N N -8.789  -13.199 6.862 3.482   -1.615 -0.590 C3   DA8 15 
DA8 C2   C2   C 0 1 N N R -9.302  -11.945 6.115 2.284   -0.832 -0.044 C2   DA8 16 
DA8 O2   O2   O 0 1 N N N -10.609 -11.637 6.559 2.270   0.479  -0.614 O2   DA8 17 
DA8 C1F  C1F  C 0 1 N N S -11.621 -12.245 5.732 3.100   1.419  0.071  C1F  DA8 18 
DA8 O5F  O5F  O 0 1 N N N -11.679 -11.722 4.393 2.514   1.740  1.335  O5F  DA8 19 
DA8 C5F  C5F  C 0 1 N N S -11.997 -10.281 4.338 1.199   2.292  1.245  C5F  DA8 20 
DA8 C6F  C6F  C 0 1 N N N -11.955 -9.795  2.898 0.664   2.568  2.652  C6F  DA8 21 
DA8 C4F  C4F  C 0 1 N N S -13.368 -10.006 5.005 1.251   3.602  0.453  C4F  DA8 22 
DA8 O4F  O4F  O 0 1 N N N -14.434 -10.551 4.223 2.070   4.546  1.145  O4F  DA8 23 
DA8 C3F  C3F  C 0 1 N N R -13.372 -10.569 6.463 1.843   3.328  -0.933 C3F  DA8 24 
DA8 O3F  O3F  O 0 1 N N N -14.655 -10.364 7.122 1.963   4.557  -1.653 O3F  DA8 25 
DA8 C2F  C2F  C 0 1 N N S -13.015 -12.066 6.437 3.227   2.693  -0.768 C2F  DA8 26 
DA8 O2F  O2F  O 0 1 N N N -12.947 -12.516 7.770 3.759   2.367  -2.054 O2F  DA8 27 
DA8 H16  H16  H 0 1 N N N -4.352  -5.240  6.390 -7.205  1.546  -0.118 H16  DA8 28 
DA8 C19  C19  C 0 1 N N N -4.154  -3.089  6.604 -8.751  0.088  -0.472 C19  DA8 29 
DA8 H16A H16A H 0 0 N N N -4.266  -4.343  4.836 -7.449  0.394  1.217  H16A DA8 30 
DA8 H15  H15  H 0 1 N N N -6.588  -3.717  6.656 -6.502  -1.424 -0.179 H15  DA8 31 
DA8 H15A H15A H 0 0 N N N -6.522  -3.804  4.865 -6.258  -0.272 -1.514 H15A DA8 32 
DA8 H14  H14  H 0 1 N N N -5.964  -6.427  5.512 -4.752  1.075  -0.076 H14  DA8 33 
DA8 H14A H14A H 0 0 N N N -7.070  -5.938  6.887 -4.996  -0.077 1.259  H14A DA8 34 
DA8 H13  H13  H 0 1 N N N -8.750  -5.269  5.333 -4.049  -1.895 -0.137 H13  DA8 35 
DA8 H13A H13A H 0 0 N N N -7.587  -5.812  3.946 -3.805  -0.743 -1.472 H13A DA8 36 
DA8 H12  H12  H 0 1 N N N -9.699  -7.202  5.198 -2.298  0.604  -0.034 H12  DA8 37 
DA8 H12A H12A H 0 0 N N N -8.460  -7.682  3.859 -2.542  -0.549 1.301  H12A DA8 38 
DA8 H11  H11  H 0 1 N N N -7.074  -8.697  5.469 -1.553  -2.355 -0.029 H11  DA8 39 
DA8 H11A H11A H 0 0 N N N -8.210  -8.221  6.803 -1.402  -1.274 -1.435 H11A DA8 40 
DA8 H1   H1   H 0 1 N N N -8.403  -10.458 7.429 0.896   -1.603 -1.501 H1   DA8 41 
DA8 H5   H5   H 0 1 N N N -6.630  -11.986 7.798 2.024   -3.755 -1.490 H5   DA8 42 
DA8 H6   H6   H 0 1 N N N -4.624  -13.237 7.024 2.901   -5.671 -0.122 H6   DA8 43 
DA8 H6A  H6A  H 0 1 N N N -4.834  -12.582 5.378 2.028   -5.021 1.286  H6A  DA8 44 
DA8 HO6  HO6  H 0 1 N N N -4.167  -11.181 7.785 0.728   -6.637 0.102  HO6  DA8 45 
DA8 H4   H4   H 0 1 N N N -6.924  -14.305 6.995 4.260   -3.622 -0.459 H4   DA8 46 
DA8 HO4  HO4  H 0 1 N N N -7.328  -12.990 4.519 4.400   -2.603 1.697  HO4  DA8 47 
DA8 H3   H3   H 0 1 N N N -9.417  -14.066 6.609 4.407   -1.128 -0.282 H3   DA8 48 
DA8 H3A  H3A  H 0 1 N N N -8.835  -13.035 7.949 3.431   -1.647 -1.679 H3A  DA8 49 
DA8 H2   H2   H 0 1 N N N -9.307  -12.162 5.037 2.362   -0.757 1.041  H2   DA8 50 
DA8 H1F  H1F  H 0 1 N N N -11.355 -13.307 5.624 4.088   0.986  0.228  H1F  DA8 51 
DA8 H5F  H5F  H 0 1 N N N -11.240 -9.717  4.903 0.542   1.586  0.738  H5F  DA8 52 
DA8 H6F  H6F  H 0 1 N N N -11.945 -8.695  2.882 1.339   3.249  3.170  H6F  DA8 53 
DA8 H6FA H6FA H 0 0 N N N -11.047 -10.177 2.409 -0.325  3.019  2.582  H6FA DA8 54 
DA8 H6FB H6FB H 0 0 N N N -12.843 -10.161 2.362 0.599   1.631  3.205  H6FB DA8 55 
DA8 H4F  H4F  H 0 1 N N N -13.530 -8.919  5.058 0.243   4.003  0.347  H4F  DA8 56 
DA8 HO4F HO4F H 0 0 N N N -15.200 -10.672 4.772 1.756   4.763  2.033  HO4F DA8 57 
DA8 H3F  H3F  H 0 1 N N N -12.617 -10.018 7.044 1.191   2.647  -1.480 H3F  DA8 58 
DA8 HO3F HO3F H 0 0 N N N -14.525 -10.319 8.062 2.332   4.458  -2.541 HO3F DA8 59 
DA8 H2F  H2F  H 0 1 N N N -13.770 -12.645 5.884 3.892   3.396  -0.265 H2F  DA8 60 
DA8 HO2F HO2F H 0 0 N N N -12.932 -13.466 7.784 4.634   1.956  -2.025 HO2F DA8 61 
DA8 H34  H34  H 0 1 N N N -4.762  -2.215  6.328 -8.955  -0.953 -0.221 H34  DA8 62 
DA8 C20  C20  C 0 1 N N N -2.685  -2.835  6.218 -9.862  0.976  0.091  C20  DA8 63 
DA8 H35  H35  H 0 1 N N N -4.224  -3.256  7.689 -8.711  0.199  -1.556 H35  DA8 64 
DA8 H36  H36  H 0 1 N N N -2.598  -2.774  5.123 -9.658  2.017  -0.160 H36  DA8 65 
DA8 H37  H37  H 0 1 N N N -2.347  -1.889  6.665 -10.818 0.679  -0.340 H37  DA8 66 
DA8 H38  H38  H 0 1 N N N -2.060  -3.661  6.590 -9.902  0.865  1.175  H38  DA8 67 
# 
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 
DA8 C16 C15  SING N N 1  
DA8 C16 H16  SING N N 2  
DA8 C16 C19  SING N N 3  
DA8 C16 H16A SING N N 4  
DA8 C15 C14  SING N N 5  
DA8 C15 H15  SING N N 6  
DA8 C15 H15A SING N N 7  
DA8 C14 C13  SING N N 8  
DA8 C14 H14  SING N N 9  
DA8 C14 H14A SING N N 10 
DA8 C13 C12  SING N N 11 
DA8 C13 H13  SING N N 12 
DA8 C13 H13A SING N N 13 
DA8 C12 C11  SING N N 14 
DA8 C12 H12  SING N N 15 
DA8 C12 H12A SING N N 16 
DA8 C11 O1   SING N N 17 
DA8 C11 H11  SING N N 18 
DA8 C11 H11A SING N N 19 
DA8 O1  C1   SING N N 20 
DA8 C1  O5   SING N N 21 
DA8 C1  C2   SING N N 22 
DA8 C1  H1   SING N N 23 
DA8 O5  C5   SING N N 24 
DA8 C5  C6   SING N N 25 
DA8 C5  C4   SING N N 26 
DA8 C5  H5   SING N N 27 
DA8 C6  O6   SING N N 28 
DA8 C6  H6   SING N N 29 
DA8 C6  H6A  SING N N 30 
DA8 O6  HO6  SING N N 31 
DA8 C4  O4   SING N N 32 
DA8 C4  C3   SING N N 33 
DA8 C4  H4   SING N N 34 
DA8 O4  HO4  SING N N 35 
DA8 C3  C2   SING N N 36 
DA8 C3  H3   SING N N 37 
DA8 C3  H3A  SING N N 38 
DA8 C2  O2   SING N N 39 
DA8 C2  H2   SING N N 40 
DA8 O2  C1F  SING N N 41 
DA8 C1F O5F  SING N N 42 
DA8 C1F C2F  SING N N 43 
DA8 C1F H1F  SING N N 44 
DA8 O5F C5F  SING N N 45 
DA8 C5F C6F  SING N N 46 
DA8 C5F C4F  SING N N 47 
DA8 C5F H5F  SING N N 48 
DA8 C6F H6F  SING N N 49 
DA8 C6F H6FA SING N N 50 
DA8 C6F H6FB SING N N 51 
DA8 C4F O4F  SING N N 52 
DA8 C4F C3F  SING N N 53 
DA8 C4F H4F  SING N N 54 
DA8 O4F HO4F SING N N 55 
DA8 C3F O3F  SING N N 56 
DA8 C3F C2F  SING N N 57 
DA8 C3F H3F  SING N N 58 
DA8 O3F HO3F SING N N 59 
DA8 C2F O2F  SING N N 60 
DA8 C2F H2F  SING N N 61 
DA8 O2F HO2F SING N N 62 
DA8 C19 H34  SING N N 63 
DA8 C19 C20  SING N N 64 
DA8 C19 H35  SING N N 65 
DA8 C20 H36  SING N N 66 
DA8 C20 H37  SING N N 67 
DA8 C20 H38  SING N N 68 
# 
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 
DA8 SMILES           ACDLabs              10.04 O(CCCCCCCC)C2OC(C(O)CC2OC1OC(C)C(O)C(O)C1O)CO                                                                                                                         
DA8 InChI            InChI                1.02b InChI=1/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1 
DA8 InChIKey         InChI                1.02b FBVFDKBCZLMLQT-PPCMOIRNBI                                                                                                                                             
DA8 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O                                                                                 
DA8 SMILES           CACTVS               3.341 CCCCCCCCO[CH]1O[CH](CO)[CH](O)C[CH]1O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O                                                                                                
DA8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCO[C@H]1[C@@H](C[C@H]([C@H](O1)CO)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O                                                                               
DA8 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCOC1C(CC(C(O1)CO)O)OC2C(C(C(C(O2)C)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 
DA8 "SYSTEMATIC NAME" ACDLabs              10.04 "octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside"                               
DA8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol 
# 
