data_CMJ # _chem_comp.id CMJ _chem_comp.name "(20S)-20-methyldotetracontane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C43 H88" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-31 _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 605.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CMJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3FE6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 CMJ C2 C2 C 0 1 N N N 15.179 16.171 8.172 24.282 -0.045 0.799 C2 CMJ 1 CMJ C4 C4 C 0 1 N N N 15.183 14.458 6.381 21.787 -0.113 0.676 C4 CMJ 2 CMJ C5 C5 C 0 1 N N N 14.137 13.790 5.511 20.543 0.603 0.147 C5 CMJ 3 CMJ C6 C6 C 0 1 N N N 13.509 14.803 4.572 19.293 -0.180 0.553 C6 CMJ 4 CMJ C43 C43 C 0 1 N N N 17.951 20.231 7.878 -25.625 -0.016 0.738 C43 CMJ 5 CMJ C42 C42 C 0 1 N N N 18.300 19.372 6.688 -24.377 0.705 0.223 C42 CMJ 6 CMJ C41 C41 C 0 1 N N N 17.086 19.237 5.787 -23.129 -0.074 0.643 C41 CMJ 7 CMJ C40 C40 C 0 1 N N N 17.395 18.365 4.584 -21.881 0.647 0.128 C40 CMJ 8 CMJ C39 C39 C 0 1 N N N 16.919 19.092 3.343 -20.633 -0.132 0.548 C39 CMJ 9 CMJ C38 C38 C 0 1 N N N 15.465 18.754 3.113 -19.385 0.589 0.033 C38 CMJ 10 CMJ C37 C37 C 0 1 N N N 15.291 17.868 1.893 -18.137 -0.190 0.453 C37 CMJ 11 CMJ C36 C36 C 0 1 N N N 16.436 16.881 1.782 -16.889 0.531 -0.062 C36 CMJ 12 CMJ C35 C35 C 0 1 N N N 15.985 15.694 0.958 -15.641 -0.248 0.358 C35 CMJ 13 CMJ C34 C34 C 0 1 N N N 16.656 14.432 1.457 -14.393 0.473 -0.157 C34 CMJ 14 CMJ C33 C33 C 0 1 N N N 17.837 14.137 0.548 -13.145 -0.306 0.263 C33 CMJ 15 CMJ C32 C32 C 0 1 N N N 19.073 13.868 1.386 -11.897 0.415 -0.252 C32 CMJ 16 CMJ C31 C31 C 0 1 N N N 20.325 13.830 0.532 -10.649 -0.363 0.168 C31 CMJ 17 CMJ C30 C30 C 0 1 N N N 20.154 14.684 -0.714 -9.401 0.357 -0.347 C30 CMJ 18 CMJ C29 C29 C 0 1 N N N 21.520 14.989 -1.299 -8.153 -0.421 0.072 C29 CMJ 19 CMJ C28 C28 C 0 1 N N N 22.511 13.891 -0.937 -6.905 0.299 -0.442 C28 CMJ 20 CMJ C27 C27 C 0 1 N N N 23.732 13.925 -1.847 -5.657 -0.479 -0.023 C27 CMJ 21 CMJ C26 C26 C 0 1 N N N 24.595 12.688 -1.644 -4.409 0.242 -0.538 C26 CMJ 22 CMJ C25 C25 C 0 1 N N N 24.762 11.907 -2.941 -3.161 -0.537 -0.118 C25 CMJ 23 CMJ C24 C24 C 0 1 N N N 25.065 10.446 -2.635 -1.913 0.184 -0.633 C24 CMJ 24 CMJ C23 C23 C 0 1 N N N 23.811 9.582 -2.575 -0.665 -0.595 -0.213 C23 CMJ 25 CMJ C22 C22 C 0 1 N N N 22.700 10.164 -3.436 0.583 0.126 -0.728 C22 CMJ 26 CMJ C20 C20 C 0 1 N N N 21.334 9.659 -3.034 1.831 -0.653 -0.308 C20 CMJ 27 CMJ C21 C21 C 0 1 N N N 21.383 8.937 -1.686 1.838 -2.017 -1.000 C21 CMJ 28 CMJ C19 C19 C 0 1 N N N 20.385 10.845 -3.032 3.081 0.131 -0.714 C19 CMJ 29 CMJ C18 C18 C 0 1 N N N 19.057 10.557 -2.360 4.326 -0.585 -0.185 C18 CMJ 30 CMJ C17 C17 C 0 1 N N N 17.977 11.471 -2.923 5.576 0.198 -0.591 C17 CMJ 31 CMJ C16 C16 C 0 1 N N N 16.670 11.352 -2.151 6.820 -0.518 -0.062 C16 CMJ 32 CMJ C15 C15 C 0 1 N N N 15.766 12.558 -2.415 8.070 0.266 -0.468 C15 CMJ 33 CMJ C14 C14 C 0 1 N N N 14.354 12.418 -1.836 9.315 -0.450 0.061 C14 CMJ 34 CMJ C13 C13 C 0 1 N N N 13.410 13.540 -2.298 10.565 0.333 -0.345 C13 CMJ 35 CMJ C12 C12 C 0 1 N N N 12.197 13.677 -1.382 11.809 -0.383 0.184 C12 CMJ 36 CMJ C11 C11 C 0 1 N N N 12.555 14.587 -0.228 13.059 0.401 -0.222 C11 CMJ 37 CMJ C10 C10 C 0 1 N N N 11.326 15.093 0.474 14.304 -0.315 0.307 C10 CMJ 38 CMJ C9 C9 C 0 1 N N N 11.077 14.312 1.746 15.554 0.468 -0.099 C9 CMJ 39 CMJ C8 C8 C 0 1 N N N 11.641 15.038 2.951 16.798 -0.248 0.430 C8 CMJ 40 CMJ C7 C7 C 0 1 N N N 12.530 14.069 3.697 18.048 0.536 0.024 C7 CMJ 41 CMJ C3 C3 C 0 1 N N N 14.615 14.823 7.739 23.038 0.671 0.270 C3 CMJ 42 CMJ C1 C1 C 0 1 N N N 16.554 16.402 7.575 25.532 0.738 0.393 C1 CMJ 43 CMJ H2 H2 H 0 1 N N N 14.502 16.968 7.830 24.230 -0.109 1.886 H2 CMJ 44 CMJ H2A H2A H 0 1 N N N 15.266 16.179 9.269 24.330 -1.049 0.378 H2A CMJ 45 CMJ H4 H4 H 0 1 N N N 16.025 13.764 6.522 21.736 -0.177 1.763 H4 CMJ 46 CMJ H4A H4A H 0 1 N N N 15.515 15.380 5.882 21.835 -1.117 0.255 H4A CMJ 47 CMJ H5 H5 H 0 1 N N N 14.613 12.995 4.919 20.495 1.607 0.569 H5 CMJ 48 CMJ H5A H5A H 0 1 N N N 13.353 13.364 6.155 20.595 0.667 -0.939 H5A CMJ 49 CMJ H6 H6 H 0 1 N N N 12.989 15.582 5.150 19.341 -1.184 0.132 H6 CMJ 50 CMJ H6A H6A H 0 1 N N N 14.282 15.291 3.960 19.241 -0.244 1.640 H6A CMJ 51 CMJ H43 H43 H 0 1 N N N 17.866 19.599 8.775 -25.585 -0.080 1.826 H43 CMJ 52 CMJ H43A H43A H 0 0 N N N 18.740 20.982 8.032 -26.514 0.539 0.439 H43A CMJ 53 CMJ H43B H43B H 0 0 N N N 16.992 20.738 7.695 -25.664 -1.020 0.316 H43B CMJ 54 CMJ H42 H42 H 0 1 N N N 19.123 19.840 6.127 -24.417 0.768 -0.864 H42 CMJ 55 CMJ H42A H42A H 0 0 N N N 18.612 18.376 7.034 -24.338 1.709 0.645 H42A CMJ 56 CMJ H41 H41 H 0 1 N N N 16.266 18.779 6.359 -23.089 -0.138 1.730 H41 CMJ 57 CMJ H41A H41A H 0 0 N N N 16.800 20.238 5.431 -23.168 -1.078 0.221 H41A CMJ 58 CMJ H40 H40 H 0 1 N N N 18.478 18.183 4.520 -21.921 0.711 -0.959 H40 CMJ 59 CMJ H40A H40A H 0 0 N N N 16.886 17.394 4.676 -21.842 1.651 0.550 H40A CMJ 60 CMJ H39 H39 H 0 1 N N N 17.031 20.177 3.482 -20.593 -0.196 1.635 H39 CMJ 61 CMJ H39A H39A H 0 0 N N N 17.518 18.782 2.474 -20.672 -1.136 0.126 H39A CMJ 62 CMJ H38 H38 H 0 1 N N N 15.079 18.223 3.996 -19.425 0.653 -1.054 H38 CMJ 63 CMJ H38A H38A H 0 0 N N N 14.912 19.690 2.945 -19.346 1.593 0.455 H38A CMJ 64 CMJ H37 H37 H 0 1 N N N 14.345 17.313 1.983 -18.097 -0.254 1.540 H37 CMJ 65 CMJ H37A H37A H 0 0 N N N 15.279 18.501 0.993 -18.176 -1.194 0.031 H37A CMJ 66 CMJ H36 H36 H 0 1 N N N 17.295 17.365 1.294 -16.929 0.595 -1.149 H36 CMJ 67 CMJ H36A H36A H 0 0 N N N 16.735 16.544 2.786 -16.850 1.535 0.360 H36A CMJ 68 CMJ H35 H35 H 0 1 N N N 14.894 15.584 1.045 -15.601 -0.312 1.445 H35 CMJ 69 CMJ H35A H35A H 0 0 N N N 16.262 15.858 -0.094 -15.680 -1.252 -0.064 H35A CMJ 70 CMJ H34 H34 H 0 1 N N N 17.004 14.575 2.491 -14.433 0.537 -1.244 H34 CMJ 71 CMJ H34A H34A H 0 0 N N N 15.946 13.592 1.444 -14.354 1.477 0.265 H34A CMJ 72 CMJ H33 H33 H 0 1 N N N 17.613 13.253 -0.067 -13.105 -0.369 1.350 H33 CMJ 73 CMJ H33A H33A H 0 0 N N N 18.020 15.004 -0.104 -13.184 -1.310 -0.159 H33A CMJ 74 CMJ H32 H32 H 0 1 N N N 19.177 14.669 2.132 -11.937 0.479 -1.339 H32 CMJ 75 CMJ H32A H32A H 0 0 N N N 18.955 12.888 1.872 -11.858 1.420 0.170 H32A CMJ 76 CMJ H31 H31 H 0 1 N N N 21.171 14.217 1.119 -10.609 -0.427 1.255 H31 CMJ 77 CMJ H31A H31A H 0 0 N N N 20.512 12.790 0.225 -10.688 -1.368 -0.254 H31A CMJ 78 CMJ H30 H30 H 0 1 N N N 19.549 14.139 -1.454 -9.441 0.421 -1.435 H30 CMJ 79 CMJ H30A H30A H 0 0 N N N 19.646 15.624 -0.452 -9.362 1.362 0.075 H30A CMJ 80 CMJ H29 H29 H 0 1 N N N 21.437 15.054 -2.394 -8.113 -0.485 1.160 H29 CMJ 81 CMJ H29A H29A H 0 0 N N N 21.879 15.944 -0.888 -8.192 -1.426 -0.349 H29A CMJ 82 CMJ H28 H28 H 0 1 N N N 22.838 14.036 0.103 -6.945 0.363 -1.530 H28 CMJ 83 CMJ H28A H28A H 0 0 N N N 22.013 12.918 -1.060 -6.866 1.304 -0.021 H28A CMJ 84 CMJ H27 H27 H 0 1 N N N 23.397 13.960 -2.894 -5.617 -0.543 1.065 H27 CMJ 85 CMJ H27A H27A H 0 0 N N N 24.329 14.815 -1.602 -5.696 -1.484 -0.444 H27A CMJ 86 CMJ H26 H26 H 0 1 N N N 25.587 13.002 -1.289 -4.449 0.306 -1.625 H26 CMJ 87 CMJ H26A H26A H 0 0 N N N 24.100 12.037 -0.908 -4.370 1.246 -0.116 H26A CMJ 88 CMJ H25 H25 H 0 1 N N N 23.832 11.970 -3.526 -3.121 -0.601 0.970 H25 CMJ 89 CMJ H25A H25A H 0 0 N N N 25.596 12.336 -3.516 -3.200 -1.541 -0.540 H25A CMJ 90 CMJ H24 H24 H 0 1 N N N 25.718 10.054 -3.428 -1.953 0.248 -1.720 H24 CMJ 91 CMJ H24A H24A H 0 0 N N N 25.544 10.406 -1.646 -1.874 1.188 -0.211 H24A CMJ 92 CMJ H23 H23 H 0 1 N N N 24.055 8.574 -2.942 -0.625 -0.659 0.874 H23 CMJ 93 CMJ H23A H23A H 0 0 N N N 23.462 9.545 -1.533 -0.704 -1.599 -0.635 H23A CMJ 94 CMJ H22 H22 H 0 1 N N N 22.713 11.259 -3.329 0.543 0.190 -1.815 H22 CMJ 95 CMJ H22A H22A H 0 0 N N N 22.881 9.853 -4.475 0.622 1.130 -0.306 H22A CMJ 96 CMJ H20 H20 H 0 1 N N N 20.971 8.909 -3.752 1.825 -0.793 0.773 H20 CMJ 97 CMJ H21 H21 H 0 1 N N N 21.395 7.850 -1.852 2.727 -2.572 -0.701 H21 CMJ 98 CMJ H21A H21A H 0 0 N N N 22.292 9.235 -1.144 0.947 -2.576 -0.711 H21A CMJ 99 CMJ H21B H21B H 0 0 N N N 20.497 9.208 -1.093 1.843 -1.877 -2.081 H21B CMJ 100 CMJ H19 H19 H 0 1 N N N 20.870 11.671 -2.491 3.133 0.195 -1.801 H19 CMJ 101 CMJ H19A H19A H 0 0 N N N 20.171 11.092 -4.082 3.033 1.135 -0.292 H19A CMJ 102 CMJ H18 H18 H 0 1 N N N 18.777 9.509 -2.543 4.274 -0.649 0.902 H18 CMJ 103 CMJ H18A H18A H 0 0 N N N 19.154 10.736 -1.279 4.374 -1.589 -0.606 H18A CMJ 104 CMJ H17 H17 H 0 1 N N N 18.329 12.511 -2.860 5.628 0.262 -1.678 H17 CMJ 105 CMJ H17A H17A H 0 0 N N N 17.786 11.173 -3.965 5.528 1.202 -0.169 H17A CMJ 106 CMJ H16 H16 H 0 1 N N N 16.148 10.438 -2.470 6.768 -0.582 1.025 H16 CMJ 107 CMJ H16A H16A H 0 0 N N N 16.899 11.313 -1.076 6.868 -1.522 -0.483 H16A CMJ 108 CMJ H15 H15 H 0 1 N N N 16.235 13.441 -1.956 8.122 0.330 -1.555 H15 CMJ 109 CMJ H15A H15A H 0 0 N N N 15.658 12.645 -3.506 8.022 1.270 -0.046 H15A CMJ 110 CMJ H14 H14 H 0 1 N N N 13.937 11.455 -2.166 9.263 -0.514 1.148 H14 CMJ 111 CMJ H14A H14A H 0 0 N N N 14.434 12.479 -0.741 9.363 -1.454 -0.360 H14A CMJ 112 CMJ H13 H13 H 0 1 N N N 13.964 14.490 -2.293 10.617 0.397 -1.432 H13 CMJ 113 CMJ H13A H13A H 0 0 N N N 13.050 13.290 -3.307 10.517 1.337 0.077 H13A CMJ 114 CMJ H12 H12 H 0 1 N N N 11.355 14.106 -1.945 11.757 -0.447 1.271 H12 CMJ 115 CMJ H12A H12A H 0 0 N N N 11.905 12.688 -1.000 11.857 -1.387 -0.237 H12A CMJ 116 CMJ H11 H11 H 0 1 N N N 13.168 14.024 0.491 13.111 0.465 -1.309 H11 CMJ 117 CMJ H11A H11A H 0 0 N N N 13.108 15.451 -0.626 13.011 1.405 0.200 H11A CMJ 118 CMJ H10 H10 H 0 1 N N N 11.467 16.154 0.726 14.252 -0.379 1.394 H10 CMJ 119 CMJ H10A H10A H 0 0 N N N 10.460 14.969 -0.193 14.352 -1.319 -0.114 H10A CMJ 120 CMJ H9 H9 H 0 1 N N N 9.993 14.186 1.881 15.606 0.532 -1.186 H9 CMJ 121 CMJ H9A H9A H 0 1 N N N 11.575 13.335 1.661 15.506 1.472 0.323 H9A CMJ 122 CMJ H8 H8 H 0 1 N N N 12.225 15.912 2.626 16.747 -0.312 1.517 H8 CMJ 123 CMJ H8A H8A H 0 1 N N N 10.828 15.393 3.601 16.846 -1.252 0.009 H8A CMJ 124 CMJ H7 H7 H 0 1 N N N 13.087 13.461 2.969 18.000 1.540 0.446 H7 CMJ 125 CMJ H7A H7A H 0 1 N N N 11.899 13.431 4.333 18.100 0.600 -1.062 H7A CMJ 126 CMJ H3 H3 H 0 1 N N N 14.894 14.054 8.474 22.990 1.675 0.692 H3 CMJ 127 CMJ H3A H3A H 0 1 N N N 13.518 14.884 7.677 23.089 0.735 -0.817 H3A CMJ 128 CMJ H1 H1 H 0 1 N N N 16.474 16.458 6.479 26.419 0.228 0.770 H1 CMJ 129 CMJ H1A H1A H 0 1 N N N 16.967 17.346 7.961 25.584 0.802 -0.693 H1A CMJ 130 CMJ H1B H1B H 0 1 N N N 17.218 15.570 7.852 25.484 1.743 0.815 H1B CMJ 131 # 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 CMJ C2 C3 SING N N 1 CMJ C2 C1 SING N N 2 CMJ C4 C5 SING N N 3 CMJ C4 C3 SING N N 4 CMJ C5 C6 SING N N 5 CMJ C6 C7 SING N N 6 CMJ C43 C42 SING N N 7 CMJ C42 C41 SING N N 8 CMJ C41 C40 SING N N 9 CMJ C40 C39 SING N N 10 CMJ C39 C38 SING N N 11 CMJ C38 C37 SING N N 12 CMJ C37 C36 SING N N 13 CMJ C36 C35 SING N N 14 CMJ C35 C34 SING N N 15 CMJ C34 C33 SING N N 16 CMJ C33 C32 SING N N 17 CMJ C32 C31 SING N N 18 CMJ C31 C30 SING N N 19 CMJ C30 C29 SING N N 20 CMJ C29 C28 SING N N 21 CMJ C28 C27 SING N N 22 CMJ C27 C26 SING N N 23 CMJ C26 C25 SING N N 24 CMJ C25 C24 SING N N 25 CMJ C24 C23 SING N N 26 CMJ C23 C22 SING N N 27 CMJ C22 C20 SING N N 28 CMJ C20 C21 SING N N 29 CMJ C20 C19 SING N N 30 CMJ C19 C18 SING N N 31 CMJ C18 C17 SING N N 32 CMJ C17 C16 SING N N 33 CMJ C16 C15 SING N N 34 CMJ C15 C14 SING N N 35 CMJ C14 C13 SING N N 36 CMJ C13 C12 SING N N 37 CMJ C12 C11 SING N N 38 CMJ C11 C10 SING N N 39 CMJ C10 C9 SING N N 40 CMJ C9 C8 SING N N 41 CMJ C8 C7 SING N N 42 CMJ C2 H2 SING N N 43 CMJ C2 H2A SING N N 44 CMJ C4 H4 SING N N 45 CMJ C4 H4A SING N N 46 CMJ C5 H5 SING N N 47 CMJ C5 H5A SING N N 48 CMJ C6 H6 SING N N 49 CMJ C6 H6A SING N N 50 CMJ C43 H43 SING N N 51 CMJ C43 H43A SING N N 52 CMJ C43 H43B SING N N 53 CMJ C42 H42 SING N N 54 CMJ C42 H42A SING N N 55 CMJ C41 H41 SING N N 56 CMJ C41 H41A SING N N 57 CMJ C40 H40 SING N N 58 CMJ C40 H40A SING N N 59 CMJ C39 H39 SING N N 60 CMJ C39 H39A SING N N 61 CMJ C38 H38 SING N N 62 CMJ C38 H38A SING N N 63 CMJ C37 H37 SING N N 64 CMJ C37 H37A SING N N 65 CMJ C36 H36 SING N N 66 CMJ C36 H36A SING N N 67 CMJ C35 H35 SING N N 68 CMJ C35 H35A SING N N 69 CMJ C34 H34 SING N N 70 CMJ C34 H34A SING N N 71 CMJ C33 H33 SING N N 72 CMJ C33 H33A SING N N 73 CMJ C32 H32 SING N N 74 CMJ C32 H32A SING N N 75 CMJ C31 H31 SING N N 76 CMJ C31 H31A SING N N 77 CMJ C30 H30 SING N N 78 CMJ C30 H30A SING N N 79 CMJ C29 H29 SING N N 80 CMJ C29 H29A SING N N 81 CMJ C28 H28 SING N N 82 CMJ C28 H28A SING N N 83 CMJ C27 H27 SING N N 84 CMJ C27 H27A SING N N 85 CMJ C26 H26 SING N N 86 CMJ C26 H26A SING N N 87 CMJ C25 H25 SING N N 88 CMJ C25 H25A SING N N 89 CMJ C24 H24 SING N N 90 CMJ C24 H24A SING N N 91 CMJ C23 H23 SING N N 92 CMJ C23 H23A SING N N 93 CMJ C22 H22 SING N N 94 CMJ C22 H22A SING N N 95 CMJ C20 H20 SING N N 96 CMJ C21 H21 SING N N 97 CMJ C21 H21A SING N N 98 CMJ C21 H21B SING N N 99 CMJ C19 H19 SING N N 100 CMJ C19 H19A SING N N 101 CMJ C18 H18 SING N N 102 CMJ C18 H18A SING N N 103 CMJ C17 H17 SING N N 104 CMJ C17 H17A SING N N 105 CMJ C16 H16 SING N N 106 CMJ C16 H16A SING N N 107 CMJ C15 H15 SING N N 108 CMJ C15 H15A SING N N 109 CMJ C14 H14 SING N N 110 CMJ C14 H14A SING N N 111 CMJ C13 H13 SING N N 112 CMJ C13 H13A SING N N 113 CMJ C12 H12 SING N N 114 CMJ C12 H12A SING N N 115 CMJ C11 H11 SING N N 116 CMJ C11 H11A SING N N 117 CMJ C10 H10 SING N N 118 CMJ C10 H10A SING N N 119 CMJ C9 H9 SING N N 120 CMJ C9 H9A SING N N 121 CMJ C8 H8 SING N N 122 CMJ C8 H8A SING N N 123 CMJ C7 H7 SING N N 124 CMJ C7 H7A SING N N 125 CMJ C3 H3 SING N N 126 CMJ C3 H3A SING N N 127 CMJ C1 H1 SING N N 128 CMJ C1 H1A SING N N 129 CMJ C1 H1B SING N N 130 # 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 CMJ SMILES ACDLabs 10.04 "C(CCCCCCCC(C)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC" CMJ SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC" CMJ SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC" CMJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCCCCCCCCC" CMJ SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC" CMJ InChI InChI 1.03 "InChI=1S/C43H88/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-42-43(3)41-39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-5-2/h43H,4-42H2,1-3H3/t43-/m0/s1" CMJ InChIKey InChI 1.03 RQRQHJNVHOWJHC-QLKFWGTOSA-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 CMJ "SYSTEMATIC NAME" ACDLabs 10.04 20-methyldotetracontane CMJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(20S)-20-methyldotetracontane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CMJ "Create component" 2008-12-31 PDBJ CMJ "Modify descriptor" 2011-06-04 RCSB #