data_DSU
# 
_chem_comp.id                                    DSU 
_chem_comp.name                                  "((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PYRAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H40 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-29 
_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                        496.546 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DSU 
_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        2FCT 
_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 
DSU O1N    O1N  O 0 1 N N N -5.932  46.716 22.128 3.402  -2.281 -0.408 O1N    DSU 1  
DSU C1N    C1N  C 0 1 N N N -6.305  47.203 21.079 3.103  -1.274 0.190  C1N    DSU 2  
DSU C2N    C2N  C 0 1 N N N -7.767  47.405 20.814 4.157  -0.243 0.502  C2N    DSU 3  
DSU C3N    C3N  C 0 1 N N N -8.369  46.213 20.101 5.507  -0.712 -0.044 C3N    DSU 4  
DSU C4N    C4N  C 0 1 N N N -9.841  46.527 19.857 6.577  0.335  0.273  C4N    DSU 5  
DSU C5N    C5N  C 0 1 N N N -10.609 45.320 19.373 7.927  -0.135 -0.273 C5N    DSU 6  
DSU C6N    C6N  C 0 1 N N N -12.094 45.620 19.180 8.997  0.912  0.044  C6N    DSU 7  
DSU C7N    C7N  C 0 1 N N N -12.891 45.188 20.402 10.347 0.443  -0.502 C7N    DSU 8  
DSU C8N    C8N  C 0 1 N N N -14.375 45.397 20.202 11.417 1.490  -0.185 C8N    DSU 9  
DSU C9N    C9N  C 0 1 N N N -15.156 44.966 21.441 12.767 1.021  -0.731 C9N    DSU 10 
DSU C10    C10  C 0 1 N N N -16.630 45.272 21.265 13.837 2.068  -0.414 C10    DSU 11 
DSU "O6'"  O6*  O 0 1 N N N -5.323  47.596 20.087 1.833  -1.074 0.576  "O6'"  DSU 12 
DSU "C6'"  C6*  C 0 1 N N N -3.937  47.436 20.396 0.818  -2.068 0.275  "C6'"  DSU 13 
DSU "C5'"  C5*  C 0 1 N N R -3.180  47.588 19.094 -0.532 -1.599 0.821  "C5'"  DSU 14 
DSU "O2'"  O2*  O 0 1 N N N -2.937  48.969 18.901 -1.010 -0.455 0.082  "O2'"  DSU 15 
DSU "C4'"  C4*  C 0 1 N N S -1.817  46.931 19.120 -1.623 -2.673 0.577  "C4'"  DSU 16 
DSU "O4'"  O4*  O 0 1 N N N -1.246  46.822 17.833 -1.645 -3.635 1.634  "O4'"  DSU 17 
DSU "C3'"  C3*  C 0 1 N N S -1.008  47.926 19.873 -2.918 -1.823 0.576  "C3'"  DSU 18 
DSU "O3'"  O3*  O 0 1 N N N -1.182  47.675 21.269 -3.813 -2.268 -0.446 "O3'"  DSU 19 
DSU "C2'"  C2*  C 0 1 N N S -1.614  49.248 19.385 -2.432 -0.391 0.280  "C2'"  DSU 20 
DSU "C1'"  C1*  C 0 1 N N N -0.830  49.932 18.250 -2.751 0.523  1.465  "C1'"  DSU 21 
DSU "O1'"  O1*  O 0 1 N N N 0.385   50.510 18.690 -2.259 1.838  1.200  "O1'"  DSU 22 
DSU O1     O1   O 0 1 N N N -1.743  49.977 20.600 -3.065 0.107  -0.900 O1     DSU 23 
DSU C1     C1   C 0 1 N N R -2.258  51.281 20.601 -4.450 0.271  -0.588 C1     DSU 24 
DSU O5     O5   O 0 1 N N N -3.479  51.173 21.346 -4.636 1.499  0.112  O5     DSU 25 
DSU C5     C5   C 0 1 N N R -3.592  51.669 22.685 -5.990 1.539  0.561  C5     DSU 26 
DSU O6     O6   O 0 1 N N N -4.356  50.729 23.455 -6.173 2.668  1.418  O6     DSU 27 
DSU C6     C6   C 0 1 N N N -5.409  51.386 24.173 -5.471 2.384  2.630  C6     DSU 28 
DSU C4     C4   C 0 1 N N S -2.329  52.158 23.445 -6.931 1.656  -0.640 C4     DSU 29 
DSU O4     O4   O 0 1 N N N -2.100  51.431 24.666 -6.618 2.838  -1.379 O4     DSU 30 
DSU C3     C3   C 0 1 N N S -0.993  52.182 22.704 -6.752 0.426  -1.537 C3     DSU 31 
DSU O3     O3   O 0 1 N N N -0.334  53.419 22.961 -7.199 -0.741 -0.844 O3     DSU 32 
DSU C2     C2   C 0 1 N N S -0.978  51.868 21.203 -5.265 0.285  -1.884 C2     DSU 33 
DSU O2     O2   O 0 1 N N N -0.493  52.875 20.330 -5.054 -0.935 -2.596 O2     DSU 34 
DSU H2N1   1H2N H 0 0 N N N -7.884  48.290 20.171 4.228  -0.111 1.582  H2N1   DSU 35 
DSU H2N2   2H2N H 0 0 N N N -8.286  47.544 21.774 3.887  0.705  0.037  H2N2   DSU 36 
DSU H3N1   1H3N H 0 0 N N N -8.261  45.302 20.708 5.436  -0.845 -1.123 H3N1   DSU 37 
DSU H3N2   2H3N H 0 0 N N N -7.853  46.042 19.144 5.777  -1.660 0.421  H3N2   DSU 38 
DSU H4N1   1H4N H 0 0 N N N -9.898  47.301 19.077 6.648  0.467  1.353  H4N1   DSU 39 
DSU H4N2   2H4N H 0 0 N N N -10.287 46.871 20.802 6.307  1.283  -0.192 H4N2   DSU 40 
DSU H5N1   1H5N H 0 0 N N N -10.519 44.532 20.136 7.856  -0.267 -1.352 H5N1   DSU 41 
DSU H5N2   2H5N H 0 0 N N N -10.188 45.001 18.408 8.197  -1.083 0.192  H5N2   DSU 42 
DSU H6N1   1H6N H 0 0 N N N -12.458 45.063 18.304 9.067  1.044  1.124  H6N1   DSU 43 
DSU H6N2   2H6N H 0 0 N N N -12.226 46.701 19.028 8.726  1.860  -0.421 H6N2   DSU 44 
DSU H7N1   1H7N H 0 0 N N N -12.569 45.800 21.258 10.276 0.311  -1.582 H7N1   DSU 45 
DSU H7N2   2H7N H 0 0 N N N -12.706 44.119 20.585 10.617 -0.505 -0.037 H7N2   DSU 46 
DSU H8N1   1H8N H 0 0 N N N -14.705 44.788 19.347 11.487 1.622  0.895  H8N1   DSU 47 
DSU H8N2   2H8N H 0 0 N N N -14.564 46.464 20.012 11.146 2.438  -0.650 H8N2   DSU 48 
DSU H9N1   1H9N H 0 0 N N N -14.777 45.518 22.314 12.696 0.889  -1.811 H9N1   DSU 49 
DSU H9N2   2H9N H 0 0 N N N -15.026 43.884 21.592 13.037 0.073  -0.266 H9N2   DSU 50 
DSU H101   1H10 H 0 0 N N N -17.105 44.466 20.686 14.799 1.734  -0.803 H101   DSU 51 
DSU H102   2H10 H 0 0 N N N -16.745 46.226 20.729 13.566 3.016  -0.879 H102   DSU 52 
DSU H103   3H10 H 0 0 N N N -17.110 45.346 22.252 13.907 2.200  0.665  H103   DSU 53 
DSU "H6'1" 1H6* H 0 0 N N N -3.746  46.453 20.851 0.747  -2.200 -0.804 "H6'1" DSU 54 
DSU "H6'2" 2H6* H 0 0 N N N -3.615  48.200 21.118 1.088  -3.016 0.741  "H6'2" DSU 55 
DSU "H5'"  H5*  H 0 1 N N N -3.788  47.119 18.306 -0.455 -1.365 1.883  "H5'"  DSU 56 
DSU "H4'"  H4*  H 0 1 N N N -1.864  45.915 19.538 -1.476 -3.160 -0.387 "H4'"  DSU 57 
DSU H7     H7   H 0 1 N N N -1.936  46.798 17.181 -0.815 -4.129 1.580  H7     DSU 58 
DSU "H3'"  H3*  H 0 1 N N N 0.081   47.908 19.717 -3.402 -1.867 1.552  "H3'"  DSU 59 
DSU H6     H6   H 0 1 N N N -1.221  46.738 21.420 -4.083 -3.165 -0.208 H6     DSU 60 
DSU "H1'1" 1H1* H 0 0 N N N -1.459  50.743 17.854 -3.830 0.561  1.614  "H1'1" DSU 61 
DSU "H1'2" 2H1* H 0 0 N N N -0.597  49.176 17.486 -2.275 0.131  2.364  "H1'2" DSU 62 
DSU "H1'"  H1*  H 0 1 N N N 0.962   50.639 17.947 -2.481 2.380  1.969  "H1'"  DSU 63 
DSU H1     H1   H 0 1 N N N -2.592  51.872 19.735 -4.781 -0.558 0.038  H1     DSU 64 
DSU H5     H5   H 0 1 N N N -4.099  52.637 22.557 -6.216 0.626  1.111  H5     DSU 65 
DSU H61    1H6  H 0 1 N N N -6.310  50.755 24.160 -4.402 2.324  2.426  H61    DSU 66 
DSU H62    2H6  H 0 1 N N N -5.630  52.352 23.696 -5.659 3.178  3.353  H62    DSU 67 
DSU H63    3H6  H 0 1 N N N -5.095  51.554 25.214 -5.818 1.433  3.036  H63    DSU 68 
DSU H4     H4   H 0 1 N N N -2.616  53.207 23.609 -7.962 1.706  -0.291 H4     DSU 69 
DSU HO4    HO4  H 0 1 N N N -2.050  50.501 24.477 -6.737 3.585  -0.777 HO4    DSU 70 
DSU H3     H3   H 0 1 N N N -0.456  51.318 23.122 -7.330 0.552  -2.452 H3     DSU 71 
DSU HO3    HO3  H 0 1 N N N -0.187  53.512 23.895 -8.134 -0.602 -0.637 HO3    DSU 72 
DSU H2     H2   H 0 1 N N N -0.222  51.070 21.248 -4.954 1.127  -2.502 H2     DSU 73 
DSU HO2    HO2  H 0 1 N N N -0.385  53.687 20.811 -4.108 -0.983 -2.793 HO2    DSU 74 
# 
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 
DSU O1N   C1N    DOUB N N 1  
DSU C1N   C2N    SING N N 2  
DSU C1N   "O6'"  SING N N 3  
DSU C2N   C3N    SING N N 4  
DSU C2N   H2N1   SING N N 5  
DSU C2N   H2N2   SING N N 6  
DSU C3N   C4N    SING N N 7  
DSU C3N   H3N1   SING N N 8  
DSU C3N   H3N2   SING N N 9  
DSU C4N   C5N    SING N N 10 
DSU C4N   H4N1   SING N N 11 
DSU C4N   H4N2   SING N N 12 
DSU C5N   C6N    SING N N 13 
DSU C5N   H5N1   SING N N 14 
DSU C5N   H5N2   SING N N 15 
DSU C6N   C7N    SING N N 16 
DSU C6N   H6N1   SING N N 17 
DSU C6N   H6N2   SING N N 18 
DSU C7N   C8N    SING N N 19 
DSU C7N   H7N1   SING N N 20 
DSU C7N   H7N2   SING N N 21 
DSU C8N   C9N    SING N N 22 
DSU C8N   H8N1   SING N N 23 
DSU C8N   H8N2   SING N N 24 
DSU C9N   C10    SING N N 25 
DSU C9N   H9N1   SING N N 26 
DSU C9N   H9N2   SING N N 27 
DSU C10   H101   SING N N 28 
DSU C10   H102   SING N N 29 
DSU C10   H103   SING N N 30 
DSU "O6'" "C6'"  SING N N 31 
DSU "C6'" "C5'"  SING N N 32 
DSU "C6'" "H6'1" SING N N 33 
DSU "C6'" "H6'2" SING N N 34 
DSU "C5'" "O2'"  SING N N 35 
DSU "C5'" "C4'"  SING N N 36 
DSU "C5'" "H5'"  SING N N 37 
DSU "O2'" "C2'"  SING N N 38 
DSU "C4'" "O4'"  SING N N 39 
DSU "C4'" "C3'"  SING N N 40 
DSU "C4'" "H4'"  SING N N 41 
DSU "O4'" H7     SING N N 42 
DSU "C3'" "O3'"  SING N N 43 
DSU "C3'" "C2'"  SING N N 44 
DSU "C3'" "H3'"  SING N N 45 
DSU "O3'" H6     SING N N 46 
DSU "C2'" "C1'"  SING N N 47 
DSU "C2'" O1     SING N N 48 
DSU "C1'" "O1'"  SING N N 49 
DSU "C1'" "H1'1" SING N N 50 
DSU "C1'" "H1'2" SING N N 51 
DSU "O1'" "H1'"  SING N N 52 
DSU O1    C1     SING N N 53 
DSU C1    O5     SING N N 54 
DSU C1    C2     SING N N 55 
DSU C1    H1     SING N N 56 
DSU O5    C5     SING N N 57 
DSU C5    O6     SING N N 58 
DSU C5    C4     SING N N 59 
DSU C5    H5     SING N N 60 
DSU O6    C6     SING N N 61 
DSU C6    H61    SING N N 62 
DSU C6    H62    SING N N 63 
DSU C6    H63    SING N N 64 
DSU C4    O4     SING N N 65 
DSU C4    C3     SING N N 66 
DSU C4    H4     SING N N 67 
DSU O4    HO4    SING N N 68 
DSU C3    O3     SING N N 69 
DSU C3    C2     SING N N 70 
DSU C3    H3     SING N N 71 
DSU O3    HO3    SING N N 72 
DSU C2    O2     SING N N 73 
DSU C2    H2     SING N N 74 
DSU O2    HO2    SING N N 75 
# 
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 
DSU SMILES           ACDLabs              10.04 O=C(OCC2OC(OC1OC(OC)C(O)C(O)C1O)(CO)C(O)C2O)CCCCCCCCC                                                                                                                                             
DSU InChI            InChI                1.02b InChI=1/C22H40O12/c1-3-4-5-6-7-8-9-10-14(24)31-11-13-15(25)19(29)22(12-23,33-13)34-21-18(28)16(26)17(27)20(30-2)32-21/h13,15-21,23,25-29H,3-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,20-,21-,22+/m1/s1 
DSU InChIKey         InChI                1.02b GCKKEFVHVGTJPT-PZOSHJPSBP                                                                                                                                                                         
DSU SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@@H](OC)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O                                                                                                    
DSU SMILES           CACTVS               3.341 CCCCCCCCCC(=O)OC[CH]1O[C](CO)(O[CH]2O[CH](OC)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O                                                                                                                   
DSU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)OC)O)O)O)O)O                                                                                                 
DSU SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)OC)O)O)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 
DSU "SYSTEMATIC NAME" ACDLabs              10.04 "[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]oxy}tetrahydrofuran-2-yl]methyl decanoate (non-preferred name)" 
DSU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxy-oxan-2-yl]oxy-oxolan-2-yl]methyl decanoate"                                              
# 
