data_2OB
# 
_chem_comp.id                                    2OB 
_chem_comp.name                                  "CHOLESTERYL OLEATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C45 H78 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)-OCTADEC-9-ENOATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-09 
_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                        651.100 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2OB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2OBD 
_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 
2OB O2   O2   O 0 1 N N N 22.541 9.742  16.934 3.402  -1.735 -3.322  O2   2OB 1   
2OB C48  C48  C 0 1 N N N 21.458 10.061 16.500 4.536  -1.431 -2.975  C48  2OB 2   
2OB O1   O1   O 0 1 N N N 20.264 9.608  17.161 4.932  -0.222 -2.483  O1   2OB 3   
2OB C3   C3   C 0 1 N N S 20.475 8.886  18.365 4.194  0.909  -2.956  C3   2OB 4   
2OB C2   C2   C 0 1 N N N 20.234 9.852  19.523 4.729  2.176  -2.298  C2   2OB 5   
2OB C4   C4   C 0 1 N N N 19.432 7.774  18.335 4.301  0.989  -4.476  C4   2OB 6   
2OB C5   C5   C 0 1 N N N 19.214 7.165  19.700 3.649  2.239  -5.020  C5   2OB 7   
2OB C10  C10  C 0 1 N N R 19.093 8.056  20.929 4.043  3.574  -4.372  C10  2OB 8   
2OB C9   C9   C 0 1 N N S 19.323 7.246  22.216 3.029  4.717  -4.778  C9   2OB 9   
2OB C11  C11  C 0 1 N N N 18.839 7.985  23.479 3.445  6.135  -4.297  C11  2OB 10  
2OB C12  C12  C 0 1 N N N 19.307 7.232  24.729 2.507  7.256  -4.777  C12  2OB 11  
2OB C13  C13  C 0 1 N N R 18.700 5.834  24.740 2.307  7.208  -6.298  C13  2OB 12  
2OB C18  C18  C 0 1 N N N 17.167 5.905  24.775 3.638  7.547  -7.016  C18  2OB 13  
2OB C17  C17  C 0 1 N N R 19.172 4.859  25.821 1.148  8.087  -6.828  C17  2OB 14  
2OB C20  C20  C 0 1 N N R 18.832 5.098  27.317 1.430  9.576  -6.964  C20  2OB 15  
2OB C22  C22  C 0 1 N N N 19.891 4.460  28.199 0.211  10.371 -7.478  C22  2OB 16  
2OB C23  C23  C 0 1 N N N 19.424 3.136  28.781 -1.070 10.254 -6.641  C23  2OB 17  
2OB C24  C24  C 0 1 N N N 20.638 2.253  29.074 -2.263 11.004 -7.242  C24  2OB 18  
2OB C25  C25  C 0 1 N N N 20.656 1.830  30.535 -3.529 10.945 -6.365  C25  2OB 19  
2OB C27  C27  C 0 1 N N N 21.178 0.409  30.672 -3.294 11.494 -4.957  C27  2OB 20  
2OB C26  C26  C 0 1 N N N 21.503 2.808  31.330 -4.031 9.501  -6.276  C26  2OB 21  
2OB C21  C21  C 0 1 N N N 18.767 6.549  27.781 1.875  10.153 -5.614  C21  2OB 22  
2OB C16  C16  C 0 1 N N N 18.653 3.517  25.265 0.768  7.421  -8.172  C16  2OB 23  
2OB C15  C15  C 0 1 N N N 18.587 3.682  23.738 1.273  5.968  -8.092  C15  2OB 24  
2OB C14  C14  C 0 1 N N S 19.157 5.078  23.503 1.742  5.817  -6.648  C14  2OB 25  
2OB C8   C8   C 0 1 N N S 18.833 5.786  22.175 2.696  4.670  -6.298  C8   2OB 26  
2OB C7   C7   C 0 1 N N N 19.449 5.054  20.993 2.073  3.314  -6.661  C7   2OB 27  
2OB C6   C6   C 0 1 N N N 19.150 5.827  19.740 2.761  2.149  -6.026  C6   2OB 28  
2OB C19  C19  C 0 1 N N N 17.733 8.782  20.910 5.485  3.915  -4.821  C19  2OB 29  
2OB C1   C1   C 0 1 N N N 20.187 9.123  20.868 4.009  3.418  -2.823  C1   2OB 30  
2OB C47  C47  C 0 1 N N N 21.265 10.927 15.292 5.713  -2.373 -3.036  C47  2OB 31  
2OB C46  C46  C 0 1 N N N 22.553 11.313 14.588 5.601  -3.360 -4.195  C46  2OB 32  
2OB C45  C45  C 0 1 N N N 22.268 12.687 13.965 5.601  -2.659 -5.557  C45  2OB 33  
2OB C44  C44  C 0 1 N N N 23.597 13.246 13.499 5.483  -3.627 -6.738  C44  2OB 34  
2OB C43  C43  C 0 1 N N N 23.428 13.858 12.142 5.420  -2.977 -8.124  C43  2OB 35  
2OB C42  C42  C 0 1 N N N 23.147 15.330 12.273 4.257  -1.991 -8.279  C42  2OB 36  
2OB C41  C41  C 0 1 N N N 24.484 16.029 12.095 4.195  -1.345 -9.668  C41  2OB 37  
2OB C40  C40  C 0 1 N N N 24.191 17.198 11.204 3.104  -0.320 -9.794  C40  2OB 38  
2OB C39  C39  C 0 1 N N N 25.130 18.031 10.801 3.329  0.978  -10.045 C39  2OB 39  
2OB C38  C38  C 0 1 N N N 26.563 17.913 11.221 4.698  1.567  -10.232 C38  2OB 40  
2OB C37  C37  C 0 1 N N N 27.188 19.241 10.840 4.684  3.081  -10.470 C37  2OB 41  
2OB C36  C36  C 0 1 N N N 28.194 19.648 11.895 6.084  3.681  -10.642 C36  2OB 42  
2OB C35  C35  C 0 1 N N N 29.201 20.598 11.278 6.013  5.186  -10.909 C35  2OB 43  
2OB C34  C34  C 0 1 N N N 30.395 19.801 10.795 7.380  5.825  -11.176 C34  2OB 44  
2OB C33  C33  C 0 1 N N N 31.661 20.604 10.986 7.365  7.314  -11.535 C33  2OB 45  
2OB C32  C32  C 0 1 N N N 32.504 19.931 12.052 8.750  7.878  -11.853 C32  2OB 46  
2OB C31  C31  C 0 1 N N N 33.953 20.306 11.843 8.693  9.375  -12.115 C31  2OB 47  
2OB H3   H3   H 0 1 N N N 21.485 8.466  18.477 3.148  0.757  -2.665  H3   2OB 48  
2OB H21  1H2  H 0 1 N N N 21.053 10.586 19.547 5.811  2.262  -2.459  H21  2OB 49  
2OB H22  2H2  H 0 1 N N N 19.263 10.344 19.364 4.602  2.105  -1.211  H22  2OB 50  
2OB H41  1H4  H 0 1 N N N 18.479 8.195  17.982 3.859  0.081  -4.908  H41  2OB 51  
2OB H42  2H4  H 0 1 N N N 19.796 6.983  17.663 5.354  0.961  -4.782  H42  2OB 52  
2OB H9   H9   H 0 1 N N N 20.418 7.164  22.278 2.081  4.502  -4.258  H9   2OB 53  
2OB H111 1H11 H 0 0 N N N 19.255 9.003  23.489 4.460  6.371  -4.630  H111 2OB 54  
2OB H112 2H11 H 0 0 N N N 17.740 8.035  23.474 3.470  6.161  -3.202  H112 2OB 55  
2OB H121 1H12 H 0 0 N N N 20.404 7.155  24.720 1.543  7.148  -4.265  H121 2OB 56  
2OB H122 2H12 H 0 0 N N N 18.984 7.778  25.627 2.912  8.228  -4.471  H122 2OB 57  
2OB H181 1H18 H 0 0 N N N 16.824 5.922  25.820 3.915  6.747  -7.709  H181 2OB 58  
2OB H182 2H18 H 0 0 N N N 16.831 6.819  24.264 3.542  8.477  -7.584  H182 2OB 59  
2OB H183 3H18 H 0 0 N N N 16.748 5.025  24.266 4.446  7.668  -6.289  H183 2OB 60  
2OB H17  H17  H 0 1 N N N 20.260 4.958  25.951 0.288  7.981  -6.150  H17  2OB 61  
2OB H20  H20  H 0 1 N N N 17.826 4.663  27.407 2.266  9.713  -7.663  H20  2OB 62  
2OB H221 1H22 H 0 0 N N N 20.791 4.280  27.593 0.480  11.433 -7.553  H221 2OB 63  
2OB H222 2H22 H 0 0 N N N 20.099 5.146  29.034 -0.023 10.043 -8.499  H222 2OB 64  
2OB H231 1H23 H 0 0 N N N 18.870 3.320  29.714 -1.308 9.187  -6.564  H231 2OB 65  
2OB H232 2H23 H 0 0 N N N 18.767 2.629  28.059 -0.886 10.603 -5.619  H232 2OB 66  
2OB H241 1H24 H 0 0 N N N 20.590 1.355  28.441 -2.483 10.600 -8.239  H241 2OB 67  
2OB H242 2H24 H 0 0 N N N 21.552 2.826  28.860 -1.993 12.057 -7.380  H242 2OB 68  
2OB H25  H25  H 0 1 N N N 19.631 1.845  30.935 -4.315 11.545 -6.841  H25  2OB 69  
2OB H271 1H27 H 0 0 N N N 21.304 -0.034 29.673 -2.463 10.978 -4.463  H271 2OB 70  
2OB H272 2H27 H 0 0 N N N 22.147 0.423  31.192 -4.187 11.366 -4.336  H272 2OB 71  
2OB H273 3H27 H 0 0 N N N 20.460 -0.191 31.251 -3.068 12.564 -4.978  H273 2OB 72  
2OB H261 1H26 H 0 0 N N N 21.708 2.390  32.327 -3.286 8.850  -5.805  H261 2OB 73  
2OB H262 2H26 H 0 0 N N N 22.453 2.982  30.803 -4.952 9.444  -5.687  H262 2OB 74  
2OB H263 3H26 H 0 0 N N N 20.962 3.760  31.436 -4.249 9.102  -7.272  H263 2OB 75  
2OB H211 1H21 H 0 0 N N N 18.751 6.583  28.880 1.878  9.381  -4.836  H211 2OB 76  
2OB H212 2H21 H 0 0 N N N 19.649 7.092  27.410 1.200  10.954 -5.294  H212 2OB 77  
2OB H213 3H21 H 0 0 N N N 17.854 7.019  27.387 2.884  10.573 -5.679  H213 2OB 78  
2OB H161 1H16 H 0 0 N N N 17.657 3.289  25.673 1.227  7.928  -9.028  H161 2OB 79  
2OB H162 2H16 H 0 0 N N N 19.314 2.685  25.548 -0.317 7.452  -8.318  H162 2OB 80  
2OB H151 1H15 H 0 0 N N N 17.554 3.601  23.368 0.480  5.257  -8.342  H151 2OB 81  
2OB H152 2H15 H 0 0 N N N 19.144 2.900  23.202 2.095  5.810  -8.800  H152 2OB 82  
2OB H14  H14  H 0 1 N N N 20.248 5.026  23.373 0.829  5.658  -6.049  H14  2OB 83  
2OB H8   H8   H 0 1 N N N 17.741 5.778  22.044 3.619  4.777  -6.879  H8   2OB 84  
2OB H71  1H7  H 0 1 N N N 19.021 4.044  20.917 2.100  3.188  -7.750  H71  2OB 85  
2OB H72  2H7  H 0 1 N N N 20.537 4.969  21.130 1.016  3.282  -6.365  H72  2OB 86  
2OB H6   H6   H 0 1 N N N 18.875 5.289  18.845 2.506  1.173  -6.430  H6   2OB 87  
2OB H191 1H19 H 0 0 N N N 17.395 8.955  21.942 5.942  4.632  -4.133  H191 2OB 88  
2OB H192 2H19 H 0 0 N N N 17.840 9.747  20.393 6.105  3.014  -4.842  H192 2OB 89  
2OB H193 3H19 H 0 0 N N N 16.994 8.162  20.381 5.481  4.354  -5.823  H193 2OB 90  
2OB H11  1H1  H 0 1 N N N 21.158 8.633  21.030 2.966  3.370  -2.482  H11  2OB 91  
2OB H12  2H1  H 0 1 N N N 19.965 9.871  21.643 4.450  4.298  -2.340  H12  2OB 92  
2OB H471 1H47 H 0 0 N N N 20.766 11.852 15.616 5.767  -2.909 -2.081  H471 2OB 93  
2OB H472 2H47 H 0 0 N N N 20.673 10.342 14.573 6.632  -1.782 -3.114  H472 2OB 94  
2OB H461 1H46 H 0 0 N N N 22.816 10.576 13.815 4.691  -3.959 -4.079  H461 2OB 95  
2OB H462 2H46 H 0 0 N N N 23.407 11.344 15.281 6.450  -4.053 -4.149  H462 2OB 96  
2OB H451 1H45 H 0 0 N N N 21.812 13.356 14.709 6.539  -2.100 -5.668  H451 2OB 97  
2OB H452 2H45 H 0 0 N N N 21.564 12.597 13.124 4.796  -1.917 -5.604  H452 2OB 98  
2OB H441 1H44 H 0 0 N N N 24.339 12.436 13.447 6.337  -4.315 -6.708  H441 2OB 99  
2OB H442 2H44 H 0 0 N N N 23.944 14.012 14.208 4.586  -4.245 -6.603  H442 2OB 100 
2OB H431 1H43 H 0 0 N N N 22.587 13.372 11.626 6.364  -2.443 -8.290  H431 2OB 101 
2OB H432 2H43 H 0 0 N N N 24.353 13.717 11.564 5.369  -3.754 -8.894  H432 2OB 102 
2OB H421 1H42 H 0 0 N N N 22.719 15.557 13.261 3.303  -2.490 -8.071  H421 2OB 103 
2OB H422 2H42 H 0 0 N N N 22.415 15.667 11.524 4.369  -1.193 -7.535  H422 2OB 104 
2OB H411 1H41 H 0 0 N N N 25.223 15.357 11.634 4.046  -2.116 -10.433 H411 2OB 105 
2OB H412 2H41 H 0 0 N N N 24.917 16.342 13.057 5.169  -0.885 -9.878  H412 2OB 106 
2OB H40  H40  H 0 1 N N N 23.174 17.364 10.880 2.080  -0.671 -9.688  H40  2OB 107 
2OB H39  H39  H 0 1 N N N 24.853 18.836 10.137 2.485  1.661  -10.100 H39  2OB 108 
2OB H381 1H38 H 0 0 N N N 26.644 17.734 12.303 5.201  1.089  -11.082 H381 2OB 109 
2OB H382 2H38 H 0 0 N N N 27.067 17.064 10.736 5.303  1.337  -9.346  H382 2OB 110 
2OB H371 1H37 H 0 0 N N N 27.695 19.142 9.869  4.100  3.276  -11.378 H371 2OB 111 
2OB H372 2H37 H 0 0 N N N 26.403 20.008 10.768 4.164  3.584  -9.645  H372 2OB 112 
2OB H361 1H36 H 0 0 N N N 27.675 20.148 12.726 6.674  3.495  -9.738  H361 2OB 113 
2OB H362 2H36 H 0 0 N N N 28.712 18.756 12.278 6.596  3.186  -11.475 H362 2OB 114 
2OB H351 1H35 H 0 0 N N N 29.526 21.333 12.030 5.522  5.691  -10.070 H351 2OB 115 
2OB H352 2H35 H 0 0 N N N 28.741 21.130 10.432 5.379  5.365  -11.787 H352 2OB 116 
2OB H341 1H34 H 0 0 N N N 30.269 19.568 9.727  8.013  5.689  -10.291 H341 2OB 117 
2OB H342 2H34 H 0 0 N N N 30.467 18.869 11.374 7.866  5.270  -11.989 H342 2OB 118 
2OB H331 1H33 H 0 0 N N N 32.221 20.646 10.040 6.689  7.490  -12.380 H331 2OB 119 
2OB H332 2H33 H 0 0 N N N 31.412 21.630 11.296 6.941  7.863  -10.685 H332 2OB 120 
2OB H321 1H32 H 0 0 N N N 32.176 20.264 13.048 9.165  7.386  -12.738 H321 2OB 121 
2OB H322 2H32 H 0 0 N N N 32.389 18.839 11.982 9.433  7.684  -11.018 H322 2OB 122 
2OB H311 1H31 H 0 0 N N N 34.157 20.397 10.766 8.317  9.913  -11.239 H311 2OB 123 
2OB H312 2H31 H 0 0 N N N 34.158 21.267 12.337 9.693  9.757  -12.345 H312 2OB 124 
2OB H313 3H31 H 0 0 N N N 34.599 19.527 12.274 8.040  9.600  -12.964 H313 2OB 125 
# 
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 
2OB O2  C48  DOUB N N 1   
2OB C48 C47  SING N N 2   
2OB C48 O1   SING N N 3   
2OB O1  C3   SING N N 4   
2OB C3  C4   SING N N 5   
2OB C3  C2   SING N N 6   
2OB C3  H3   SING N N 7   
2OB C2  C1   SING N N 8   
2OB C2  H21  SING N N 9   
2OB C2  H22  SING N N 10  
2OB C4  C5   SING N N 11  
2OB C4  H41  SING N N 12  
2OB C4  H42  SING N N 13  
2OB C5  C6   DOUB N N 14  
2OB C5  C10  SING N N 15  
2OB C10 C1   SING N N 16  
2OB C10 C19  SING N N 17  
2OB C10 C9   SING N N 18  
2OB C9  C8   SING N N 19  
2OB C9  C11  SING N N 20  
2OB C9  H9   SING N N 21  
2OB C11 C12  SING N N 22  
2OB C11 H111 SING N N 23  
2OB C11 H112 SING N N 24  
2OB C12 C13  SING N N 25  
2OB C12 H121 SING N N 26  
2OB C12 H122 SING N N 27  
2OB C13 C14  SING N N 28  
2OB C13 C18  SING N N 29  
2OB C13 C17  SING N N 30  
2OB C18 H181 SING N N 31  
2OB C18 H182 SING N N 32  
2OB C18 H183 SING N N 33  
2OB C17 C16  SING N N 34  
2OB C17 C20  SING N N 35  
2OB C17 H17  SING N N 36  
2OB C20 C21  SING N N 37  
2OB C20 C22  SING N N 38  
2OB C20 H20  SING N N 39  
2OB C22 C23  SING N N 40  
2OB C22 H221 SING N N 41  
2OB C22 H222 SING N N 42  
2OB C23 C24  SING N N 43  
2OB C23 H231 SING N N 44  
2OB C23 H232 SING N N 45  
2OB C24 C25  SING N N 46  
2OB C24 H241 SING N N 47  
2OB C24 H242 SING N N 48  
2OB C25 C27  SING N N 49  
2OB C25 C26  SING N N 50  
2OB C25 H25  SING N N 51  
2OB C27 H271 SING N N 52  
2OB C27 H272 SING N N 53  
2OB C27 H273 SING N N 54  
2OB C26 H261 SING N N 55  
2OB C26 H262 SING N N 56  
2OB C26 H263 SING N N 57  
2OB C21 H211 SING N N 58  
2OB C21 H212 SING N N 59  
2OB C21 H213 SING N N 60  
2OB C16 C15  SING N N 61  
2OB C16 H161 SING N N 62  
2OB C16 H162 SING N N 63  
2OB C15 C14  SING N N 64  
2OB C15 H151 SING N N 65  
2OB C15 H152 SING N N 66  
2OB C14 C8   SING N N 67  
2OB C14 H14  SING N N 68  
2OB C8  C7   SING N N 69  
2OB C8  H8   SING N N 70  
2OB C7  C6   SING N N 71  
2OB C7  H71  SING N N 72  
2OB C7  H72  SING N N 73  
2OB C6  H6   SING N N 74  
2OB C19 H191 SING N N 75  
2OB C19 H192 SING N N 76  
2OB C19 H193 SING N N 77  
2OB C1  H11  SING N N 78  
2OB C1  H12  SING N N 79  
2OB C47 C46  SING N N 80  
2OB C47 H471 SING N N 81  
2OB C47 H472 SING N N 82  
2OB C46 C45  SING N N 83  
2OB C46 H461 SING N N 84  
2OB C46 H462 SING N N 85  
2OB C45 C44  SING N N 86  
2OB C45 H451 SING N N 87  
2OB C45 H452 SING N N 88  
2OB C44 C43  SING N N 89  
2OB C44 H441 SING N N 90  
2OB C44 H442 SING N N 91  
2OB C43 C42  SING N N 92  
2OB C43 H431 SING N N 93  
2OB C43 H432 SING N N 94  
2OB C42 C41  SING N N 95  
2OB C42 H421 SING N N 96  
2OB C42 H422 SING N N 97  
2OB C41 C40  SING N N 98  
2OB C41 H411 SING N N 99  
2OB C41 H412 SING N N 100 
2OB C40 C39  DOUB N Z 101 
2OB C40 H40  SING N N 102 
2OB C39 C38  SING N N 103 
2OB C39 H39  SING N N 104 
2OB C38 C37  SING N N 105 
2OB C38 H381 SING N N 106 
2OB C38 H382 SING N N 107 
2OB C37 C36  SING N N 108 
2OB C37 H371 SING N N 109 
2OB C37 H372 SING N N 110 
2OB C36 C35  SING N N 111 
2OB C36 H361 SING N N 112 
2OB C36 H362 SING N N 113 
2OB C35 C34  SING N N 114 
2OB C35 H351 SING N N 115 
2OB C35 H352 SING N N 116 
2OB C34 C33  SING N N 117 
2OB C34 H341 SING N N 118 
2OB C34 H342 SING N N 119 
2OB C33 C32  SING N N 120 
2OB C33 H331 SING N N 121 
2OB C33 H332 SING N N 122 
2OB C32 C31  SING N N 123 
2OB C32 H321 SING N N 124 
2OB C32 H322 SING N N 125 
2OB C31 H311 SING N N 126 
2OB C31 H312 SING N N 127 
2OB C31 H313 SING N N 128 
# 
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 
2OB SMILES           ACDLabs              10.04 O=C(OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C)CCCCCCC\C=C/CCCCCCCC 
2OB InChI            InChI                1.02b 
;InChI=1/C45H78O2/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/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
;
2OB InChIKey         InChI                1.02b RJECHNNFRHZQKU-RMUVNZEABL 
2OB SMILES_CANONICAL CACTVS               3.341 CCCCCCCC\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 
2OB SMILES           CACTVS               3.341 CCCCCCCCC=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 
2OB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC\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 
2OB SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCC=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 
2OB "SYSTEMATIC NAME" ACDLabs              10.04 "(3beta,9beta,14beta,17alpha)-cholest-5-en-3-yl (9Z)-octadec-9-enoate"                                                                                                      
2OB "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] (Z)-octadec-9-enoate" 
# 
