data_DH9
# 
_chem_comp.id                                    DH9 
_chem_comp.name                                  "(2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXYHEXADECANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H55 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-06 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        513.750 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DH9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
DH9 C22    C22  C 0 1 N N N -18.332 -1.883  9.605  10.839  -3.149 0.816  C22    DH9 1  
DH9 C21    C21  C 0 1 N N N -18.229 -2.009  8.082  9.663   -2.257 1.215  C21    DH9 2  
DH9 C20    C20  C 0 1 N N N -17.215 -3.075  7.651  8.410   -2.692 0.452  C20    DH9 3  
DH9 C19    C19  C 0 1 N N N -16.390 -2.564  6.464  7.233   -1.800 0.851  C19    DH9 4  
DH9 C18    C18  C 0 1 N N N -16.151 -3.646  5.410  5.981   -2.235 0.088  C18    DH9 5  
DH9 C17    C17  C 0 1 N N N -16.823 -3.270  4.088  4.804   -1.342 0.488  C17    DH9 6  
DH9 "C2'"  C2*  C 0 1 N N S -16.220 -4.042  2.901  3.552   -1.778 -0.276 "C2'"  DH9 7  
DH9 "C1'"  C1*  C 0 1 N N N -15.140 -3.208  2.163  3.753   -1.536 -1.750 "C1'"  DH9 8  
DH9 "O1'"  O1*  O 0 1 N N N -14.884 -3.519  0.979  4.791   -1.064 -2.149 "O1'"  DH9 9  
DH9 "O2'"  O2*  O 0 1 N Y N -14.581 -2.281  2.799  2.778   -1.844 -2.620 "O2'"  DH9 10 
DH9 "C3'"  C3*  C 0 1 N N S -17.333 -4.480  1.934  2.349   -0.969 0.214  "C3'"  DH9 11 
DH9 "O3'"  O3*  O 0 1 N N N -17.510 -3.488  0.913  2.534   0.409  -0.117 "O3'"  DH9 12 
DH9 "C4'"  C4*  C 0 1 N N N -17.011 -5.851  1.312  1.077   -1.488 -0.459 "C4'"  DH9 13 
DH9 "C5'"  C5*  C 0 1 N N S -18.080 -6.291  0.290  -0.140  -0.765 0.123  "C5'"  DH9 14 
DH9 "O4'"  O4*  O 0 1 N N N -17.584 -7.456  -0.458 -0.073  0.645  -0.218 "O4'"  DH9 15 
DH9 C23    C23  C 0 1 N N N -16.831 -7.258  -1.598 0.564   1.451  0.645  C23    DH9 16 
DH9 "O5'"  O5*  O 0 1 N N N -16.642 -6.116  -2.030 1.050   0.994  1.653  "O5'"  DH9 17 
DH9 C24    C24  C 0 1 N N S -16.229 -8.490  -2.337 0.673   2.927  0.358  C24    DH9 18 
DH9 C26    C26  C 0 1 N N N -15.351 -9.325  -1.380 1.804   3.169  -0.643 C26    DH9 19 
DH9 C27    C27  C 0 1 N N N -14.698 -10.546 -2.058 1.864   4.657  -0.995 C27    DH9 20 
DH9 C28    C28  C 0 1 N N N -15.499 -11.822 -1.815 3.082   4.923  -1.881 C28    DH9 21 
DH9 C29    C29  C 0 1 N N N -13.261 -10.743 -1.569 0.591   5.055  -1.745 C29    DH9 22 
DH9 "N1'"  N1*  N 0 1 N N N -15.438 -8.060  -3.513 0.959   3.646  1.602  "N1'"  DH9 23 
DH9 C25    C25  C 0 1 N N N -15.838 -8.228  -4.779 2.078   3.367  2.300  C25    DH9 24 
DH9 "O6'"  O6*  O 0 1 N N N -16.896 -8.752  -5.136 2.847   2.520  1.898  "O6'"  DH9 25 
DH9 "C6'"  C6*  C 0 1 N N N -19.443 -6.603  0.982  -1.419  -1.370 -0.458 "C6'"  DH9 26 
DH9 "C7'"  C7*  C 0 1 N N N -19.319 -7.697  2.057  -2.636  -0.733 0.215  "C7'"  DH9 27 
DH9 "C8'"  C8*  C 0 1 N N N -20.308 -7.524  3.213  -3.915  -1.339 -0.366 "C8'"  DH9 28 
DH9 "C9'"  C9*  C 0 1 N N N -20.836 -8.888  3.680  -5.133  -0.702 0.307  "C9'"  DH9 29 
DH9 C10    C10  C 0 1 N N N -20.030 -9.467  4.846  -6.412  -1.307 -0.273 C10    DH9 30 
DH9 C11    C11  C 0 1 N N N -20.878 -9.538  6.121  -7.629  -0.670 0.400  C11    DH9 31 
DH9 C12    C12  C 0 1 N N N -20.255 -10.448 7.186  -8.909  -1.276 -0.181 C12    DH9 32 
DH9 C13    C13  C 0 1 N N N -19.480 -9.637  8.235  -10.126 -0.638 0.492  C13    DH9 33 
DH9 C14    C14  C 0 1 N N N -19.381 -10.370 9.578  -11.405 -1.244 -0.089 C14    DH9 34 
DH9 C15    C15  C 0 1 N N N -17.929 -10.754 9.885  -12.622 -0.607 0.584  C15    DH9 35 
DH9 C16    C16  C 0 1 N N N -17.383 -10.014 11.109 -13.902 -1.212 0.003  C16    DH9 36 
DH9 H221   1H22 H 0 0 N N N -18.357 -2.886  10.056 11.731  -2.839 1.360  H221   DH9 37 
DH9 H222   2H22 H 0 0 N N N -17.460 -1.331  9.987  10.608  -4.187 1.058  H222   DH9 38 
DH9 H223   3H22 H 0 0 N N N -19.253 -1.341  9.866  11.017  -3.058 -0.256 H223   DH9 39 
DH9 H211   1H21 H 0 0 N N N -19.217 -2.287  7.687  9.485   -2.349 2.287  H211   DH9 40 
DH9 H212   2H21 H 0 0 N N N -17.889 -1.041  7.686  9.894   -1.220 0.973  H212   DH9 41 
DH9 H201   1H20 H 0 0 N N N -16.542 -3.298  8.492  8.588   -2.601 -0.620 H201   DH9 42 
DH9 H202   2H20 H 0 0 N N N -17.754 -3.986  7.351  8.179   -3.729 0.694  H202   DH9 43 
DH9 H191   1H19 H 0 0 N N N -16.935 -1.732  5.993  7.056   -1.891 1.923  H191   DH9 44 
DH9 H192   2H19 H 0 0 N N N -15.410 -2.246  6.848  7.465   -0.763 0.609  H192   DH9 45 
DH9 H181   1H18 H 0 0 N N N -15.069 -3.754  5.245  6.159   -2.143 -0.984 H181   DH9 46 
DH9 H182   2H18 H 0 0 N N N -16.581 -4.592  5.770  5.749   -3.272 0.330  H182   DH9 47 
DH9 H171   1H17 H 0 0 N N N -17.895 -3.509  4.156  4.626   -1.434 1.559  H171   DH9 48 
DH9 H172   2H17 H 0 0 N N N -16.664 -2.195  3.915  5.036   -0.305 0.245  H172   DH9 49 
DH9 "H2'"  H2*  H 0 1 N N N -15.722 -4.939  3.297  3.371   -2.838 -0.103 "H2'"  DH9 50 
DH9 "HO2'" HO2* H 0 0 N N N -13.938 -1.857  2.242  2.954   -1.671 -3.555 "HO2'" DH9 51 
DH9 "H3'"  H3*  H 0 1 N N N -18.272 -4.579  2.499  2.257   -1.073 1.295  "H3'"  DH9 52 
DH9 "HO3'" HO3* H 0 0 N N N -17.549 -2.626  1.311  2.624   0.577  -1.065 "HO3'" DH9 53 
DH9 "H4'1" 1H4* H 0 0 N N N -16.041 -5.784  0.798  1.131   -1.303 -1.531 "H4'1" DH9 54 
DH9 "H4'2" 2H4* H 0 0 N N N -16.989 -6.595  2.122  0.983   -2.559 -0.280 "H4'2" DH9 55 
DH9 "H5'"  H5*  H 0 1 N N N -18.263 -5.462  -0.410 -0.145  -0.877 1.207  "H5'"  DH9 56 
DH9 H24    H24  H 0 1 N N N -17.062 -9.118  -2.686 -0.267  3.286  -0.061 H24    DH9 57 
DH9 H261   1H26 H 0 0 N N N -14.550 -8.677  -0.995 2.752   2.862  -0.202 H261   DH9 58 
DH9 H262   2H26 H 0 0 N N N -16.006 -9.705  -0.582 1.619   2.589  -1.548 H262   DH9 59 
DH9 H27    H27  H 0 1 N N N -14.687 -10.343 -3.139 1.945   5.244  -0.080 H27    DH9 60 
DH9 H281   1H28 H 0 0 N N N -15.692 -12.323 -2.775 3.021   4.306  -2.778 H281   DH9 61 
DH9 H282   2H28 H 0 0 N N N -14.927 -12.495 -1.159 3.102   5.975  -2.165 H282   DH9 62 
DH9 H283   3H28 H 0 0 N N N -16.456 -11.568 -1.336 3.991   4.678  -1.332 H283   DH9 63 
DH9 H291   1H29 H 0 0 N N N -12.582 -10.790 -2.433 -0.277  4.865  -1.114 H291   DH9 64 
DH9 H292   2H29 H 0 0 N N N -12.975 -9.899  -0.924 0.633   6.115  -1.996 H292   DH9 65 
DH9 H293   3H29 H 0 0 N N N -13.194 -11.681 -0.998 0.510   4.468  -2.660 H293   DH9 66 
DH9 "HN1'" HN1* H 0 0 N N N -14.555 -7.619  -3.352 0.344   4.324  1.923  "HN1'" DH9 67 
DH9 H25    H25  H 0 1 N N N -15.177 -7.874  -5.556 2.289   3.897  3.217  H25    DH9 68 
DH9 "H6'1" 1H6* H 0 0 N N N -19.810 -5.683  1.461  -1.456  -1.181 -1.531 "H6'1" DH9 69 
DH9 "H6'2" 2H6* H 0 0 N N N -20.137 -6.967  0.210  -1.426  -2.446 -0.279 "H6'2" DH9 70 
DH9 "H7'1" 1H7* H 0 0 N N N -19.512 -8.670  1.582  -2.599  -0.923 1.288  "H7'1" DH9 71 
DH9 "H7'2" 2H7* H 0 0 N N N -18.306 -7.629  2.479  -2.629  0.342  0.036  "H7'2" DH9 72 
DH9 "H8'1" 1H8* H 0 0 N N N -19.798 -7.029  4.052  -3.953  -1.149 -1.439 "H8'1" DH9 73 
DH9 "H8'2" 2H8* H 0 0 N N N -21.156 -6.914  2.867  -3.922  -2.414 -0.187 "H8'2" DH9 74 
DH9 "H9'1" 1H9* H 0 0 N N N -21.879 -8.763  4.007  -5.095  -0.892 1.380  "H9'1" DH9 75 
DH9 "H9'2" 2H9* H 0 0 N N N -20.749 -9.587  2.835  -5.126  0.373  0.128  "H9'2" DH9 76 
DH9 H101   1H10 H 0 0 N N N -19.698 -10.482 4.581  -6.449  -1.117 -1.346 H101   DH9 77 
DH9 H102   2H10 H 0 0 N N N -19.167 -8.812  5.035  -6.419  -2.382 -0.094 H102   DH9 78 
DH9 H111   1H11 H 0 0 N N N -20.968 -8.524  6.537  -7.592  -0.860 1.472  H111   DH9 79 
DH9 H112   2H11 H 0 0 N N N -21.859 -9.957  5.851  -7.622  0.405  0.221  H112   DH9 80 
DH9 H121   1H12 H 0 0 N N N -21.058 -11.005 7.691  -8.946  -1.086 -1.254 H121   DH9 81 
DH9 H122   2H12 H 0 0 N N N -19.552 -11.133 6.689  -8.916  -2.351 -0.002 H122   DH9 82 
DH9 H131   1H13 H 0 0 N N N -18.462 -9.458  7.858  -10.089 -0.828 1.565  H131   DH9 83 
DH9 H132   2H13 H 0 0 N N N -20.022 -8.695  8.403  -10.119 0.437  0.313  H132   DH9 84 
DH9 H141   1H14 H 0 0 N N N -19.753 -9.709  10.375 -11.442 -1.054 -1.162 H141   DH9 85 
DH9 H142   2H14 H 0 0 N N N -19.985 -11.288 9.524  -11.412 -2.319 0.090  H142   DH9 86 
DH9 H151   1H15 H 0 0 N N N -17.886 -11.836 10.081 -12.585 -0.797 1.657  H151   DH9 87 
DH9 H152   2H15 H 0 0 N N N -17.313 -10.476 9.017  -12.615 0.469  0.405  H152   DH9 88 
DH9 H161   1H16 H 0 0 N N N -17.252 -10.724 11.939 -13.939 -1.022 -1.069 H161   DH9 89 
DH9 H162   2H16 H 0 0 N N N -16.413 -9.559  10.860 -13.909 -2.287 0.183  H162   DH9 90 
DH9 H163   3H16 H 0 0 N N N -18.092 -9.228  11.408 -14.769 -0.758 0.483  H163   DH9 91 
# 
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 
DH9 C22   C21    SING N N 1  
DH9 C22   H221   SING N N 2  
DH9 C22   H222   SING N N 3  
DH9 C22   H223   SING N N 4  
DH9 C21   C20    SING N N 5  
DH9 C21   H211   SING N N 6  
DH9 C21   H212   SING N N 7  
DH9 C20   C19    SING N N 8  
DH9 C20   H201   SING N N 9  
DH9 C20   H202   SING N N 10 
DH9 C19   C18    SING N N 11 
DH9 C19   H191   SING N N 12 
DH9 C19   H192   SING N N 13 
DH9 C18   C17    SING N N 14 
DH9 C18   H181   SING N N 15 
DH9 C18   H182   SING N N 16 
DH9 C17   "C2'"  SING N N 17 
DH9 C17   H171   SING N N 18 
DH9 C17   H172   SING N N 19 
DH9 "C2'" "C3'"  SING N N 20 
DH9 "C2'" "C1'"  SING N N 21 
DH9 "C2'" "H2'"  SING N N 22 
DH9 "C1'" "O1'"  DOUB N N 23 
DH9 "C1'" "O2'"  SING N N 24 
DH9 "O2'" "HO2'" SING N N 25 
DH9 "C3'" "O3'"  SING N N 26 
DH9 "C3'" "C4'"  SING N N 27 
DH9 "C3'" "H3'"  SING N N 28 
DH9 "O3'" "HO3'" SING N N 29 
DH9 "C4'" "C5'"  SING N N 30 
DH9 "C4'" "H4'1" SING N N 31 
DH9 "C4'" "H4'2" SING N N 32 
DH9 "C5'" "O4'"  SING N N 33 
DH9 "C5'" "C6'"  SING N N 34 
DH9 "C5'" "H5'"  SING N N 35 
DH9 "O4'" C23    SING N N 36 
DH9 C23   C24    SING N N 37 
DH9 C23   "O5'"  DOUB N N 38 
DH9 C24   "N1'"  SING N N 39 
DH9 C24   C26    SING N N 40 
DH9 C24   H24    SING N N 41 
DH9 C26   C27    SING N N 42 
DH9 C26   H261   SING N N 43 
DH9 C26   H262   SING N N 44 
DH9 C27   C28    SING N N 45 
DH9 C27   C29    SING N N 46 
DH9 C27   H27    SING N N 47 
DH9 C28   H281   SING N N 48 
DH9 C28   H282   SING N N 49 
DH9 C28   H283   SING N N 50 
DH9 C29   H291   SING N N 51 
DH9 C29   H292   SING N N 52 
DH9 C29   H293   SING N N 53 
DH9 "N1'" C25    SING N N 54 
DH9 "N1'" "HN1'" SING N N 55 
DH9 C25   "O6'"  DOUB N N 56 
DH9 C25   H25    SING N N 57 
DH9 "C6'" "C7'"  SING N N 58 
DH9 "C6'" "H6'1" SING N N 59 
DH9 "C6'" "H6'2" SING N N 60 
DH9 "C7'" "C8'"  SING N N 61 
DH9 "C7'" "H7'1" SING N N 62 
DH9 "C7'" "H7'2" SING N N 63 
DH9 "C8'" "C9'"  SING N N 64 
DH9 "C8'" "H8'1" SING N N 65 
DH9 "C8'" "H8'2" SING N N 66 
DH9 "C9'" C10    SING N N 67 
DH9 "C9'" "H9'1" SING N N 68 
DH9 "C9'" "H9'2" SING N N 69 
DH9 C10   C11    SING N N 70 
DH9 C10   H101   SING N N 71 
DH9 C10   H102   SING N N 72 
DH9 C11   C12    SING N N 73 
DH9 C11   H111   SING N N 74 
DH9 C11   H112   SING N N 75 
DH9 C12   C13    SING N N 76 
DH9 C12   H121   SING N N 77 
DH9 C12   H122   SING N N 78 
DH9 C13   C14    SING N N 79 
DH9 C13   H131   SING N N 80 
DH9 C13   H132   SING N N 81 
DH9 C14   C15    SING N N 82 
DH9 C14   H141   SING N N 83 
DH9 C14   H142   SING N N 84 
DH9 C15   C16    SING N N 85 
DH9 C15   H151   SING N N 86 
DH9 C15   H152   SING N N 87 
DH9 C16   H161   SING N N 88 
DH9 C16   H162   SING N N 89 
DH9 C16   H163   SING N N 90 
# 
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 
DH9 SMILES           ACDLabs              10.04 O=C(OC(CC(O)C(C(=O)O)CCCCCC)CCCCCCCCCCC)C(NC=O)CC(C)C                                                                                                                                             
DH9 InChI            InChI                1.02b InChI=1/C29H55NO6/c1-5-7-9-11-12-13-14-15-16-18-24(36-29(35)26(30-22-31)20-23(3)4)21-27(32)25(28(33)34)19-17-10-8-6-2/h22-27,32H,5-21H2,1-4H3,(H,30,31)(H,33,34)/t24-,25-,26-,27-/m0/s1/f/h30,33H 
DH9 InChIKey         InChI                1.02b FKUNIADJSAJLGB-UWGBYNIDDE                                                                                                                                                                         
DH9 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCC[C@@H](C[C@H](O)[C@H](CCCCCC)C(O)=O)OC(=O)[C@H](CC(C)C)NC=O                                                                                                                            
DH9 SMILES           CACTVS               3.341 CCCCCCCCCCC[CH](C[CH](O)[CH](CCCCCC)C(O)=O)OC(=O)[CH](CC(C)C)NC=O                                                                                                                                 
DH9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)O)O)OC(=O)[C@H](CC(C)C)NC=O                                                                                                                           
DH9 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)O)O)OC(=O)C(CC(C)C)NC=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 
DH9 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3S,5S)-5-[(N-formyl-L-leucyl)oxy]-2-hexyl-3-hydroxyhexadecanoic acid"                  
DH9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,5S)-5-[(2S)-2-formamido-4-methyl-pentanoyl]oxy-2-hexyl-3-hydroxy-hexadecanoic acid" 
# 
