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 2011-06-04 _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 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" CLL InChI InChI 1.03 ;InChI=1S/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 1.03 NAACPBBQTFFYQB-LJAITQKLSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CLL "Create component" 1999-07-08 EBI CLL "Modify descriptor" 2011-06-04 RCSB #