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                   2021-03-13
_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  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"  
DA8  InChI             InChI                 1.03   "InChI=1S/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                 1.03   FBVFDKBCZLMLQT-PPCMOIRNSA-N  
#   #
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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
DA8  "Create component"   2008-01-07  RCSB  
DA8  "Modify descriptor"  2011-06-04  RCSB  
DA8  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     DA8
_pdbx_chem_comp_synonyms.name        "Alpha-L-Fucp-(1,2)-Beta-D-3-deoxy-Galp-O(CH2)7CH3"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
