data_CLL
# 
_chem_comp.id                                    CLL 
_chem_comp.name                                  "CHOLESTERYL LINOLEATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C45 H76 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        649.084 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CLL 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
CLL C1   C1   C 0 1 N N N -2.022  12.777 1.408  -2.458 -1.221 2.819   C1   CLL 1   
CLL C2   C2   C 0 1 N N N -3.361  13.290 1.705  -2.287 -1.845 1.433   C2   CLL 2   
CLL C3   C3   C 0 1 N N S -3.750  13.140 3.079  -1.770 -0.790 0.453   C3   CLL 3   
CLL C4   C4   C 0 1 N N N -2.767  13.795 4.099  -0.377 -0.326 0.890   C4   CLL 4   
CLL C5   C5   C 0 1 N N N -1.336  13.178 4.008  -0.462 0.156  2.328   C5   CLL 5   
CLL C6   C6   C 0 1 N N N -0.744  12.738 4.975  0.070  1.296  2.599   C6   CLL 6   
CLL C7   C7   C 0 1 N N N 0.610   12.151 4.849  0.023  1.905  3.970   C7   CLL 7   
CLL C8   C8   C 0 1 N N S 1.298   12.352 3.499  -0.043 0.786  5.016   C8   CLL 8   
CLL C9   C9   C 0 1 N N S 0.253   12.308 2.307  -1.253 -0.103 4.702   C9   CLL 9   
CLL C10  C10  C 0 1 N N R -0.830  13.236 2.496  -1.095 -0.754 3.338   C10  CLL 10  
CLL C11  C11  C 0 1 N N N 1.044   12.351 0.897  -1.443 -1.179 5.768   C11  CLL 11  
CLL C12  C12  C 0 1 N N N 2.248   11.369 0.855  -1.530 -0.575 7.178   C12  CLL 12  
CLL C13  C13  C 0 1 N N R 3.238   11.600 1.950  -0.256 0.216  7.404   C13  CLL 13  
CLL C14  C14  C 0 1 N N S 2.559   11.410 3.308  -0.264 1.391  6.391   C14  CLL 14  
CLL C15  C15  C 0 1 N N N 3.649   11.311 4.329  0.871  2.271  6.930   C15  CLL 15  
CLL C16  C16  C 0 1 N N N 4.515   10.465 3.502  0.659  2.218  8.467   C16  CLL 16  
CLL C17  C17  C 0 1 N N R 4.329   10.491 1.988  -0.120 0.911  8.755   C17  CLL 17  
CLL C18  C18  C 0 1 N N N 3.896   12.993 1.871  0.960  -0.676 7.155   C18  CLL 18  
CLL C19  C19  C 0 1 N N N -0.408  14.783 2.219  -0.200 -1.985 3.497   C19  CLL 19  
CLL C20  C20  C 0 1 N N R 5.547   10.610 1.119  0.662  0.028  9.729   C20  CLL 20  
CLL C21  C21  C 0 1 N N N 5.289   11.030 -0.274 -0.141 -1.238 10.029  C21  CLL 21  
CLL C22  C22  C 0 1 N N N 6.388   9.378  1.251  0.907  0.796  11.030  C22  CLL 22  
CLL C23  C23  C 0 1 N N N 7.726   9.275  0.628  1.690  -0.086 12.004  C23  CLL 23  
CLL C24  C24  C 0 1 N N N 7.731   8.836  -0.783 1.934  0.681  13.305  C24  CLL 24  
CLL C25  C25  C 0 1 N N N 8.985   8.470  -1.522 2.717  -0.202 14.278  C25  CLL 25  
CLL C26  C26  C 0 1 N N N 10.185  9.252  -1.165 2.962  0.565  15.579  C26  CLL 26  
CLL C27  C27  C 0 1 N N N 8.790   8.060  -2.932 1.913  -1.468 14.578  C27  CLL 27  
CLL C28  C28  C 0 1 N N N -5.916  13.567 3.283  -1.861 -0.580 -1.956  C28  CLL 28  
CLL C29  C29  C 0 1 N N N -7.154  14.383 3.756  -1.781 -1.175 -3.338  C29  CLL 29  
CLL C30  C30  C 0 1 N N N -7.654  15.549 2.999  -2.007 -0.077 -4.380  C30  CLL 30  
CLL C31  C31  C 0 1 N N N -7.596  16.833 3.724  -1.926 -0.680 -5.783  C31  CLL 31  
CLL C32  C32  C 0 1 N N N -8.899  17.352 4.172  -2.151 0.417  -6.825  C32  CLL 32  
CLL C33  C33  C 0 1 N N N -9.622  18.165 3.176  -2.070 -0.186 -8.228  C33  CLL 33  
CLL C34  C34  C 0 1 N N N -10.936 18.583 3.860  -2.296 0.911  -9.269  C34  CLL 34  
CLL C35  C35  C 0 1 N N N -12.223 18.317 3.057  -2.215 0.308  -10.673 C35  CLL 35  
CLL C36  C36  C 0 1 N N N -13.263 19.142 3.699  -2.437 1.389  -11.698 C36  CLL 36  
CLL C37  C37  C 0 1 N N N -14.671 19.033 3.322  -1.574 1.558  -12.670 C37  CLL 37  
CLL C38  C38  C 0 1 N N N -15.184 18.081 2.330  -0.449 0.573  -12.858 C38  CLL 38  
CLL C39  C39  C 0 1 N N N -15.726 18.733 1.127  -0.437 0.092  -14.286 C39  CLL 39  
CLL C40  C40  C 0 1 N N N -16.745 17.925 0.420  0.666  0.155  -14.989 C40  CLL 40  
CLL C41  C41  C 0 1 N N N -17.242 16.621 0.873  1.959  0.555  -14.327 C41  CLL 41  
CLL C42  C42  C 0 1 N N N -17.722 15.591 -0.078 3.034  -0.488 -14.635 C42  CLL 42  
CLL C43  C43  C 0 1 N N N -18.641 14.677 0.744  4.347  -0.082 -13.963 C43  CLL 43  
CLL C44  C44  C 0 1 N N N -18.485 13.178 0.297  5.422  -1.127 -14.271 C44  CLL 44  
CLL C45  C45  C 0 1 N N N -18.807 12.939 -1.046 6.735  -0.721 -13.599 C45  CLL 45  
CLL O1   O1   O 0 1 N N N -6.251  12.552 2.777  -2.076 0.600  -1.818  O1   CLL 46  
CLL O2   O2   O 0 1 N N N -4.999  13.675 3.308  -1.693 -1.363 -0.878  O2   CLL 47  
CLL H11  1H1  H 0 1 N N N -2.047  11.666 1.311  -3.134 -0.367 2.753   H11  CLL 48  
CLL H12  2H1  H 0 1 N N N -1.724  13.055 0.370  -2.873 -1.961 3.502   H12  CLL 49  
CLL H21  1H2  H 0 1 N N N -3.452  14.354 1.385  -3.248 -2.223 1.084   H21  CLL 50  
CLL H22  2H2  H 0 1 N N N -4.117  12.825 1.030  -1.574 -2.667 1.490   H22  CLL 51  
CLL H3   H3   H 0 1 N N N -3.743  12.037 3.244  -2.450 0.061  0.443   H3   CLL 52  
CLL H41  1H4  H 0 1 N N N -2.738  14.903 3.979  0.280  -1.193 0.833   H41  CLL 53  
CLL H42  2H4  H 0 1 N N N -3.166  13.740 5.138  0.009  0.471  0.257   H42  CLL 54  
CLL H6   H6   H 0 1 N N N -1.371  12.859 5.874  0.538  1.855  1.802   H6   CLL 55  
CLL H71  1H7  H 0 1 N N N 1.265   12.527 5.669  -0.858 2.539  4.057   H71  CLL 56  
CLL H72  2H7  H 0 1 N N N 0.578   11.065 5.101  0.920  2.503  4.133   H72  CLL 57  
CLL H8   H8   H 0 1 N N N 1.726   13.381 3.483  0.877  0.203  5.004   H8   CLL 58  
CLL H9   H9   H 0 1 N N N -0.295  11.337 2.291  -2.145 0.522  4.683   H9   CLL 59  
CLL H111 1H11 H 0 0 N N N 0.350   12.169 0.043  -2.362 -1.727 5.559   H111 CLL 60  
CLL H112 2H11 H 0 0 N N N 1.366   13.389 0.650  -0.602 -1.871 5.729   H112 CLL 61  
CLL H121 1H12 H 0 0 N N N 1.896   10.311 0.856  -2.395 0.084  7.247   H121 CLL 62  
CLL H122 2H12 H 0 0 N N N 2.746   11.396 -0.141 -1.610 -1.371 7.919   H122 CLL 63  
CLL H14  H14  H 0 1 N N N 2.004   10.450 3.432  -1.213 1.924  6.442   H14  CLL 64  
CLL H151 1H15 H 0 0 N N N 4.075   12.259 4.732  0.776  3.293  6.563   H151 CLL 65  
CLL H152 2H15 H 0 0 N N N 3.379   10.945 5.347  1.839  1.852  6.658   H152 CLL 66  
CLL H161 1H16 H 0 0 N N N 5.579   10.695 3.739  0.079  3.080  8.796   H161 CLL 67  
CLL H162 2H16 H 0 0 N N N 4.438   9.411  3.858  1.623  2.199  8.977   H162 CLL 68  
CLL H17  H17  H 0 1 N N N 4.040   9.528  1.504  -1.104 1.141  9.163   H17  CLL 69  
CLL H181 1H18 H 0 0 N N N 4.634   13.165 2.688  0.952  -1.021 6.121   H181 CLL 70  
CLL H182 2H18 H 0 0 N N N 4.358   13.161 0.870  1.872  -0.109 7.342   H182 CLL 71  
CLL H183 3H18 H 0 0 N N N 3.125   13.799 1.850  0.924  -1.536 7.825   H183 CLL 72  
CLL H191 1H19 H 0 0 N N N 0.384   15.088 2.942  -0.086 -2.478 2.532   H191 CLL 73  
CLL H192 2H19 H 0 0 N N N -0.100  14.952 1.160  0.777  -1.677 3.866   H192 CLL 74  
CLL H193 3H19 H 0 0 N N N -1.286  15.469 2.241  -0.656 -2.676 4.206   H193 CLL 75  
CLL H20  H20  H 0 1 N N N 6.139   11.472 1.503  1.618  -0.245 9.284   H20  CLL 76  
CLL H211 1H21 H 0 0 N N N 6.193   11.118 -0.919 -1.119 -0.963 10.425  H211 CLL 77  
CLL H212 2H21 H 0 0 N N N 4.545   10.348 -0.748 -0.270 -1.812 9.111   H212 CLL 78  
CLL H213 3H21 H 0 0 N N N 4.714   11.985 -0.286 0.391  -1.842 10.763  H213 CLL 79  
CLL H221 1H22 H 0 0 N N N 6.500   9.157  2.338  1.480  1.698  10.817  H221 CLL 80  
CLL H222 2H22 H 0 0 N N N 5.780   8.511  0.899  -0.049 1.069  11.476  H222 CLL 81  
CLL H231 1H23 H 0 0 N N N 8.272   10.241 0.731  1.117  -0.989 12.217  H231 CLL 82  
CLL H232 2H23 H 0 0 N N N 8.383   8.612  1.238  2.646  -0.360 11.558  H232 CLL 83  
CLL H241 1H24 H 0 0 N N N 7.031   7.971  -0.865 2.507  1.583  13.091  H241 CLL 84  
CLL H242 2H24 H 0 0 N N N 7.210   9.622  -1.378 0.978  0.954  13.750  H242 CLL 85  
CLL H25  H25  H 0 1 N N N 9.289   7.487  -1.091 3.673  -0.475 13.833  H25  CLL 86  
CLL H261 1H26 H 0 0 N N N 11.116  8.980  -1.714 3.519  -0.063 16.273  H261 CLL 87  
CLL H262 2H26 H 0 0 N N N 9.978   10.341 -1.280 3.535  1.468  15.366  H262 CLL 88  
CLL H263 3H26 H 0 0 N N N 10.361  9.199  -0.065 2.006  0.839  16.025  H263 CLL 89  
CLL H271 1H27 H 0 0 N N N 9.721   7.788  -3.481 0.956  -1.195 15.024  H271 CLL 90  
CLL H272 2H27 H 0 0 N N N 8.053   7.225  -2.990 1.738  -2.015 13.651  H272 CLL 91  
CLL H273 3H27 H 0 0 N N N 8.234   8.850  -3.487 2.470  -2.097 15.272  H273 CLL 92  
CLL H291 1H29 H 0 0 N N N -8.002  13.671 3.885  -2.547 -1.943 -3.449  H291 CLL 93  
CLL H292 2H29 H 0 0 N N N -6.964  14.712 4.804  -0.797 -1.620 -3.487  H292 CLL 94  
CLL H301 1H30 H 0 0 N N N -7.120  15.632 2.023  -1.241 0.690  -4.270  H301 CLL 95  
CLL H302 2H30 H 0 0 N N N -8.691  15.357 2.637  -2.991 0.367  -4.232  H302 CLL 96  
CLL H311 1H31 H 0 0 N N N -6.894  16.756 4.587  -2.692 -1.448 -5.893  H311 CLL 97  
CLL H312 2H31 H 0 0 N N N -7.066  17.598 3.110  -0.942 -1.125 -5.931  H312 CLL 98  
CLL H321 1H32 H 0 0 N N N -9.544  16.515 4.528  -1.385 1.185  -6.714  H321 CLL 99  
CLL H322 2H32 H 0 0 N N N -8.779  17.923 5.121  -3.135 0.861  -6.676  H322 CLL 100 
CLL H331 1H33 H 0 0 N N N -9.028  19.023 2.782  -2.836 -0.954 -8.338  H331 CLL 101 
CLL H332 2H33 H 0 0 N N N -9.770  17.648 2.198  -1.086 -0.630 -8.376  H332 CLL 102 
CLL H341 1H34 H 0 0 N N N -11.009 18.105 4.864  -1.530 1.679  -9.159  H341 CLL 103 
CLL H342 2H34 H 0 0 N N N -10.886 19.657 4.153  -3.280 1.356  -9.121  H342 CLL 104 
CLL H351 1H35 H 0 0 N N N -12.115 18.501 1.962  -2.980 -0.459 -10.783 H351 CLL 105 
CLL H352 2H35 H 0 0 N N N -12.489 17.237 2.981  -1.231 -0.136 -10.821 H352 CLL 106 
CLL H36  H36  H 0 1 N N N -12.979 19.862 4.484  -3.307 2.025  -11.633 H36  CLL 107 
CLL H37  H37  H 0 1 N N N -15.389 19.709 3.815  -1.669 2.403  -13.335 H37  CLL 108 
CLL H381 1H38 H 0 0 N N N -14.403 17.332 2.058  -0.594 -0.275 -12.190 H381 CLL 109 
CLL H382 2H38 H 0 0 N N N -15.939 17.400 2.787  0.499  1.057  -12.630 H382 CLL 110 
CLL H39  H39  H 0 1 N N N -15.400 19.730 0.788  -1.338 -0.305 -14.730 H39  CLL 111 
CLL H40  H40  H 0 1 N N N -17.166 18.325 -0.517 0.648  -0.078 -16.043 H40  CLL 112 
CLL H411 1H41 H 0 0 N N N -16.450 16.156 1.506  1.811  0.617  -13.249 H411 CLL 113 
CLL H412 2H41 H 0 0 N N N -18.055 16.805 1.613  2.277  1.526  -14.707 H412 CLL 114 
CLL H421 1H42 H 0 0 N N N -18.205 16.012 -0.990 3.182  -0.551 -15.713 H421 CLL 115 
CLL H422 2H42 H 0 0 N N N -16.902 15.048 -0.604 2.716  -1.459 -14.255 H422 CLL 116 
CLL H431 1H43 H 0 0 N N N -18.472 14.800 1.839  4.199  -0.020 -12.885 H431 CLL 117 
CLL H432 2H43 H 0 0 N N N -19.703 15.012 0.698  4.664  0.888  -14.343 H432 CLL 118 
CLL H441 1H44 H 0 0 N N N -17.457 12.809 0.522  5.570  -1.189 -15.349 H441 CLL 119 
CLL H442 2H44 H 0 0 N N N -19.077 12.509 0.964  5.104  -2.098 -13.891 H442 CLL 120 
CLL H451 1H45 H 0 0 N N N -18.696 11.875 -1.363 7.501  -1.465 -13.818 H451 CLL 121 
CLL H452 2H45 H 0 0 N N N -19.835 13.307 -1.271 7.052  0.250  -13.979 H452 CLL 122 
CLL H453 3H45 H 0 0 N N N -18.214 13.607 -1.713 6.587  -0.658 -12.521 H453 CLL 123 
# 
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 
CLL C1  C2   SING N N 1   
CLL C1  C10  SING N N 2   
CLL C1  H11  SING N N 3   
CLL C1  H12  SING N N 4   
CLL C2  C3   SING N N 5   
CLL C2  H21  SING N N 6   
CLL C2  H22  SING N N 7   
CLL C3  C4   SING N N 8   
CLL C3  O2   SING N N 9   
CLL C3  H3   SING N N 10  
CLL C4  C5   SING N N 11  
CLL C4  H41  SING N N 12  
CLL C4  H42  SING N N 13  
CLL C5  C6   DOUB N N 14  
CLL C5  C10  SING N N 15  
CLL C6  C7   SING N N 16  
CLL C6  H6   SING N N 17  
CLL C7  C8   SING N N 18  
CLL C7  H71  SING N N 19  
CLL C7  H72  SING N N 20  
CLL C8  C9   SING N N 21  
CLL C8  C14  SING N N 22  
CLL C8  H8   SING N N 23  
CLL C9  C10  SING N N 24  
CLL C9  C11  SING N N 25  
CLL C9  H9   SING N N 26  
CLL C10 C19  SING N N 27  
CLL C11 C12  SING N N 28  
CLL C11 H111 SING N N 29  
CLL C11 H112 SING N N 30  
CLL C12 C13  SING N N 31  
CLL C12 H121 SING N N 32  
CLL C12 H122 SING N N 33  
CLL C13 C14  SING N N 34  
CLL C13 C17  SING N N 35  
CLL C13 C18  SING N N 36  
CLL C14 C15  SING N N 37  
CLL C14 H14  SING N N 38  
CLL C15 C16  SING N N 39  
CLL C15 H151 SING N N 40  
CLL C15 H152 SING N N 41  
CLL C16 C17  SING N N 42  
CLL C16 H161 SING N N 43  
CLL C16 H162 SING N N 44  
CLL C17 C20  SING N N 45  
CLL C17 H17  SING N N 46  
CLL C18 H181 SING N N 47  
CLL C18 H182 SING N N 48  
CLL C18 H183 SING N N 49  
CLL C19 H191 SING N N 50  
CLL C19 H192 SING N N 51  
CLL C19 H193 SING N N 52  
CLL C20 C21  SING N N 53  
CLL C20 C22  SING N N 54  
CLL C20 H20  SING N N 55  
CLL C21 H211 SING N N 56  
CLL C21 H212 SING N N 57  
CLL C21 H213 SING N N 58  
CLL C22 C23  SING N N 59  
CLL C22 H221 SING N N 60  
CLL C22 H222 SING N N 61  
CLL C23 C24  SING N N 62  
CLL C23 H231 SING N N 63  
CLL C23 H232 SING N N 64  
CLL C24 C25  SING N N 65  
CLL C24 H241 SING N N 66  
CLL C24 H242 SING N N 67  
CLL C25 C26  SING N N 68  
CLL C25 C27  SING N N 69  
CLL C25 H25  SING N N 70  
CLL C26 H261 SING N N 71  
CLL C26 H262 SING N N 72  
CLL C26 H263 SING N N 73  
CLL C27 H271 SING N N 74  
CLL C27 H272 SING N N 75  
CLL C27 H273 SING N N 76  
CLL C28 C29  SING N N 77  
CLL C28 O1   DOUB N N 78  
CLL C28 O2   SING N N 79  
CLL C29 C30  SING N N 80  
CLL C29 H291 SING N N 81  
CLL C29 H292 SING N N 82  
CLL C30 C31  SING N N 83  
CLL C30 H301 SING N N 84  
CLL C30 H302 SING N N 85  
CLL C31 C32  SING N N 86  
CLL C31 H311 SING N N 87  
CLL C31 H312 SING N N 88  
CLL C32 C33  SING N N 89  
CLL C32 H321 SING N N 90  
CLL C32 H322 SING N N 91  
CLL C33 C34  SING N N 92  
CLL C33 H331 SING N N 93  
CLL C33 H332 SING N N 94  
CLL C34 C35  SING N N 95  
CLL C34 H341 SING N N 96  
CLL C34 H342 SING N N 97  
CLL C35 C36  SING N N 98  
CLL C35 H351 SING N N 99  
CLL C35 H352 SING N N 100 
CLL C36 C37  DOUB N Z 101 
CLL C36 H36  SING N N 102 
CLL C37 C38  SING N N 103 
CLL C37 H37  SING N N 104 
CLL C38 C39  SING N N 105 
CLL C38 H381 SING N N 106 
CLL C38 H382 SING N N 107 
CLL C39 C40  DOUB N Z 108 
CLL C39 H39  SING N N 109 
CLL C40 C41  SING N N 110 
CLL C40 H40  SING N N 111 
CLL C41 C42  SING N N 112 
CLL C41 H411 SING N N 113 
CLL C41 H412 SING N N 114 
CLL C42 C43  SING N N 115 
CLL C42 H421 SING N N 116 
CLL C42 H422 SING N N 117 
CLL C43 C44  SING N N 118 
CLL C43 H431 SING N N 119 
CLL C43 H432 SING N N 120 
CLL C44 C45  SING N N 121 
CLL C44 H441 SING N N 122 
CLL C44 H442 SING N N 123 
CLL C45 H451 SING N N 124 
CLL C45 H452 SING N N 125 
CLL C45 H453 SING N N 126 
# 
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 
CLL SMILES           ACDLabs              10.04 O=C(OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C)CCCCCCC\C=C/C\C=C/CCCCC 
CLL InChI            InChI                1.02b 
;InChI=1/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
;
CLL InChIKey         InChI                1.02b NAACPBBQTFFYQB-LJAITQKLBU 
CLL SMILES_CANONICAL CACTVS               3.341 CCCCC/C=C\C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C 
CLL SMILES           CACTVS               3.341 CCCCCC=CCC=CCCCCCCCC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CC=C2C1)[CH](C)CCCC(C)C 
CLL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C 
CLL SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C 
# 
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 
CLL "SYSTEMATIC NAME" ACDLabs              10.04 "(3alpha,8alpha,17alpha)-cholest-5-en-3-yl (9Z,12Z)-octadeca-9,12-dienoate"                                                                                                            
CLL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate" 
# 
