data_DLX # _chem_comp.id DLX _chem_comp.name "2-[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},23~{R})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C45 H66 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-15 _chem_comp.pdbx_modified_date 2020-05-08 _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 639.004 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DLX _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 6KLS _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 DLX C47 C1 C 0 1 N N N 130.330 143.710 151.976 -3.128 -0.646 -2.871 C47 DLX 1 DLX C46 C2 C 0 1 N N N 128.744 141.973 146.854 -1.724 1.398 2.563 C46 DLX 2 DLX C45 C3 C 0 1 N N N 123.224 138.512 149.119 4.883 3.892 3.228 C45 DLX 3 DLX C44 C4 C 0 1 N N N 120.282 137.488 145.745 4.527 3.827 -3.529 C44 DLX 4 DLX C43 C5 C 0 1 N N N 117.712 134.723 143.066 9.434 0.391 0.284 C43 DLX 5 DLX C42 C6 C 0 1 N N N 119.543 134.007 139.027 4.552 -2.953 -1.572 C42 DLX 6 DLX C41 C7 C 0 1 N N N 117.128 133.601 134.247 1.223 -8.106 1.072 C41 DLX 7 DLX C40 C8 C 0 1 N N N 119.498 134.540 134.034 1.750 -7.230 -1.207 C40 DLX 8 DLX C39 C9 C 0 1 N N N 118.582 133.520 134.707 2.262 -7.366 0.228 C39 DLX 9 DLX C38 C10 C 0 1 N N N 118.721 133.520 136.225 2.500 -5.974 0.818 C38 DLX 10 DLX C37 C11 C 0 1 N N N 119.253 132.197 136.760 3.628 -5.281 0.050 C37 DLX 11 DLX C36 C12 C 0 1 N N N 118.629 131.815 138.098 3.866 -3.890 0.641 C36 DLX 12 DLX C35 C13 C 0 1 N N R 119.294 132.523 139.275 4.993 -3.197 -0.127 C35 DLX 13 DLX C34 C14 C 0 1 N N N 118.593 132.262 140.600 5.317 -1.858 0.540 C34 DLX 14 DLX C33 C15 C 0 1 N N N 119.523 132.509 141.781 6.525 -1.223 -0.151 C33 DLX 15 DLX C32 C16 C 0 1 N N N 119.953 133.967 141.902 6.848 0.116 0.516 C32 DLX 16 DLX C31 C17 C 0 1 N N N 119.238 134.678 143.047 8.038 0.742 -0.165 C31 DLX 17 DLX C30 C18 C 0 1 N N N 119.926 135.246 144.017 7.860 1.590 -1.147 C30 DLX 18 DLX C29 C19 C 0 1 N N N 121.453 135.219 144.029 6.478 1.823 -1.700 C29 DLX 19 DLX C28 C20 C 0 1 N N N 122.030 135.529 145.410 6.093 3.291 -1.512 C28 DLX 20 DLX C27 C21 C 0 1 N N N 121.698 136.938 145.899 4.711 3.524 -2.065 C27 DLX 21 DLX C26 C22 C 0 1 N N N 122.624 137.696 146.450 3.669 3.462 -1.273 C26 DLX 22 DLX C25 C23 C 0 1 N N N 124.054 137.197 146.630 3.836 3.016 0.157 C25 DLX 23 DLX C24 C24 C 0 1 N N N 124.989 138.285 147.155 3.397 4.142 1.097 C24 DLX 24 DLX C23 C25 C 0 1 N N N 124.420 139.061 148.344 3.564 3.696 2.526 C23 DLX 25 DLX C22 C26 C 0 1 N N N 124.962 140.206 148.709 2.562 3.138 3.159 C22 DLX 26 DLX C21 C27 C 0 1 N N N 126.159 140.770 147.947 1.271 2.861 2.432 C21 DLX 27 DLX C20 C28 C 0 1 N N N 126.737 142.038 148.574 0.885 1.392 2.619 C20 DLX 28 DLX C19 C29 C 0 1 N N N 128.222 142.220 148.267 -0.405 1.115 1.891 C19 DLX 29 DLX C18 C30 C 0 1 N N N 129.063 142.581 149.213 -0.380 0.629 0.675 C18 DLX 30 DLX C17 C31 C 0 1 N N N 130.538 142.747 148.858 -1.665 0.230 -0.004 C17 DLX 31 DLX C16 C32 C 0 1 N N N 131.489 142.391 149.998 -1.800 0.986 -1.327 C16 DLX 32 DLX C15 C33 C 0 1 N N N 131.534 143.475 151.069 -3.085 0.587 -2.005 C15 DLX 33 DLX C14 C34 C 0 1 N N N 132.610 144.212 151.210 -4.165 1.310 -1.841 C14 DLX 34 DLX C13 C35 C 0 1 N N N 132.634 145.292 152.286 -5.436 0.941 -2.562 C13 DLX 35 DLX O12 O1 O 0 1 N N N 134.257 147.374 153.031 -6.035 -1.383 -1.045 O12 DLX 36 DLX O11 O2 O 0 1 N N N 135.808 142.783 154.720 -9.193 2.771 -0.209 O11 DLX 37 DLX C10 C36 C 0 1 Y N N 136.498 147.367 154.482 -8.096 -1.737 0.825 C10 DLX 38 DLX C09 C37 C 0 1 Y N N 137.651 147.273 155.241 -9.139 -1.819 1.735 C09 DLX 39 DLX C08 C38 C 0 1 Y N N 138.076 146.037 155.697 -9.961 -0.731 1.958 C08 DLX 40 DLX C07 C39 C 0 1 Y N N 137.352 144.897 155.397 -9.755 0.457 1.273 C07 DLX 41 DLX C06 C40 C 0 1 N N N 134.317 143.954 153.579 -7.364 1.883 -1.357 C06 DLX 42 DLX C05 C41 C 0 1 N N N 133.899 145.190 153.125 -6.563 0.830 -1.568 C05 DLX 43 DLX C04 C42 C 0 1 N N N 134.623 146.323 153.425 -6.769 -0.437 -0.841 C04 DLX 44 DLX C03 C43 C 0 1 Y N N 135.773 146.226 154.183 -7.874 -0.552 0.135 C03 DLX 45 DLX C02 C44 C 0 1 Y N N 136.198 144.988 154.638 -8.714 0.554 0.357 C02 DLX 46 DLX C01 C45 C 0 1 N N N 135.464 143.849 154.337 -8.476 1.807 -0.390 C01 DLX 47 DLX H1 H1 H 0 1 N N N 130.553 144.527 152.678 -2.129 -1.075 -2.942 H1 DLX 48 DLX H2 H2 H 0 1 N N N 129.457 143.981 151.364 -3.807 -1.376 -2.431 H2 DLX 49 DLX H3 H3 H 0 1 N N N 130.111 142.791 152.540 -3.480 -0.377 -3.868 H3 DLX 50 DLX H4 H4 H 0 1 N N N 129.829 142.153 146.827 -1.546 1.868 3.530 H4 DLX 51 DLX H5 H5 H 0 1 N N N 128.538 140.932 146.564 -2.315 2.067 1.937 H5 DLX 52 DLX H6 H6 H 0 1 N N N 128.241 142.656 146.153 -2.266 0.463 2.707 H6 DLX 53 DLX H7 H7 H 0 1 N N N 122.963 139.206 149.932 4.890 4.864 3.722 H7 DLX 54 DLX H8 H8 H 0 1 N N N 122.366 138.404 148.440 5.019 3.106 3.971 H8 DLX 55 DLX H9 H9 H 0 1 N N N 123.482 137.531 149.544 5.692 3.848 2.500 H9 DLX 56 DLX H10 H10 H 0 1 N N N 120.238 138.509 146.152 4.392 2.896 -4.079 H10 DLX 57 DLX H11 H11 H 0 1 N N N 120.010 137.506 144.679 3.647 4.458 -3.662 H11 DLX 58 DLX H12 H12 H 0 1 N N N 119.577 136.845 146.292 5.407 4.348 -3.906 H12 DLX 59 DLX H13 H13 H 0 1 N N N 117.372 135.271 143.957 9.792 -0.469 -0.282 H13 DLX 60 DLX H14 H14 H 0 1 N N N 117.349 135.232 142.161 10.095 1.241 0.112 H14 DLX 61 DLX H15 H15 H 0 1 N N N 117.315 133.697 143.093 9.423 0.148 1.347 H15 DLX 62 DLX H16 H16 H 0 1 N N N 120.022 134.452 139.912 4.321 -3.907 -2.047 H16 DLX 63 DLX H17 H17 H 0 1 N N N 120.202 134.127 138.154 3.664 -2.320 -1.579 H17 DLX 64 DLX H18 H18 H 0 1 N N N 118.585 134.512 138.836 5.355 -2.459 -2.119 H18 DLX 65 DLX H19 H19 H 0 1 N N N 116.533 132.840 134.773 1.053 -9.097 0.652 H19 DLX 66 DLX H20 H20 H 0 1 N N N 116.727 134.600 134.473 1.587 -8.203 2.095 H20 DLX 67 DLX H21 H21 H 0 1 N N N 117.076 133.422 133.163 0.288 -7.546 1.072 H21 DLX 68 DLX H22 H22 H 0 1 N N N 120.523 134.420 134.415 2.490 -6.702 -1.809 H22 DLX 69 DLX H23 H23 H 0 1 N N N 119.490 134.378 132.946 1.579 -8.221 -1.628 H23 DLX 70 DLX H24 H24 H 0 1 N N N 119.141 135.556 134.256 0.815 -6.669 -1.208 H24 DLX 71 DLX H25 H25 H 0 1 N N N 118.943 132.535 134.376 3.197 -7.926 0.229 H25 DLX 72 DLX H26 H26 H 0 1 N N N 119.414 134.323 136.516 1.588 -5.384 0.737 H26 DLX 73 DLX H27 H27 H 0 1 N N N 117.733 133.709 136.670 2.780 -6.068 1.868 H27 DLX 74 DLX H28 H28 H 0 1 N N N 119.031 131.406 136.029 4.540 -5.872 0.132 H28 DLX 75 DLX H29 H29 H 0 1 N N N 120.342 132.281 136.890 3.348 -5.188 -0.999 H29 DLX 76 DLX H30 H30 H 0 1 N N N 117.563 132.085 138.080 2.954 -3.299 0.559 H30 DLX 77 DLX H31 H31 H 0 1 N N N 118.730 130.728 138.237 4.146 -3.983 1.690 H31 DLX 78 DLX H32 H32 H 0 1 N N N 120.290 132.067 139.371 5.881 -3.830 -0.120 H32 DLX 79 DLX H33 H33 H 0 1 N N N 117.724 132.932 140.683 4.458 -1.193 0.454 H33 DLX 80 DLX H34 H34 H 0 1 N N N 118.253 131.216 140.625 5.545 -2.023 1.593 H34 DLX 81 DLX H35 H35 H 0 1 N N N 119.002 132.219 142.705 7.384 -1.888 -0.066 H35 DLX 82 DLX H36 H36 H 0 1 N N N 120.422 131.887 141.656 6.296 -1.058 -1.204 H36 DLX 83 DLX H37 H37 H 0 1 N N N 121.037 134.004 142.082 5.989 0.781 0.430 H37 DLX 84 DLX H38 H38 H 0 1 N N N 119.720 134.486 140.960 7.077 -0.049 1.569 H38 DLX 85 DLX H39 H39 H 0 1 N N N 119.399 135.741 144.820 8.704 2.123 -1.560 H39 DLX 86 DLX H40 H40 H 0 1 N N N 121.791 134.219 143.721 6.465 1.577 -2.762 H40 DLX 87 DLX H41 H41 H 0 1 N N N 121.825 135.968 143.314 5.764 1.190 -1.173 H41 DLX 88 DLX H42 H42 H 0 1 N N N 121.622 134.804 146.130 6.106 3.537 -0.450 H42 DLX 89 DLX H43 H43 H 0 1 N N N 123.124 135.424 145.363 6.807 3.924 -2.039 H43 DLX 90 DLX H44 H44 H 0 1 N N N 122.365 138.691 146.781 2.691 3.731 -1.644 H44 DLX 91 DLX H45 H45 H 0 1 N N N 124.049 136.361 147.345 3.222 2.134 0.336 H45 DLX 92 DLX H46 H46 H 0 1 N N N 124.431 136.846 145.658 4.882 2.775 0.343 H46 DLX 93 DLX H47 H47 H 0 1 N N N 125.932 137.812 147.468 4.011 5.024 0.918 H47 DLX 94 DLX H48 H48 H 0 1 N N N 125.188 138.996 146.339 2.351 4.383 0.911 H48 DLX 95 DLX H49 H49 H 0 1 N N N 124.557 140.748 149.551 2.660 2.876 4.202 H49 DLX 96 DLX H50 H50 H 0 1 N N N 125.840 141.003 146.920 0.483 3.498 2.834 H50 DLX 97 DLX H51 H51 H 0 1 N N N 126.948 140.004 147.921 1.401 3.070 1.370 H51 DLX 98 DLX H52 H52 H 0 1 N N N 126.187 142.907 148.183 1.673 0.755 2.216 H52 DLX 99 DLX H53 H53 H 0 1 N N N 126.607 141.983 149.665 0.756 1.183 3.681 H53 DLX 100 DLX H54 H54 H 0 1 N N N 128.716 142.756 150.221 0.561 0.515 0.158 H54 DLX 101 DLX H55 H55 H 0 1 N N N 130.764 142.095 148.001 -1.655 -0.843 -0.198 H55 DLX 102 DLX H56 H56 H 0 1 N N N 130.711 143.796 148.576 -2.508 0.474 0.642 H56 DLX 103 DLX H57 H57 H 0 1 N N N 131.153 141.451 150.459 -1.810 2.059 -1.132 H57 DLX 104 DLX H58 H58 H 0 1 N N N 132.500 142.257 149.587 -0.957 0.742 -1.972 H58 DLX 105 DLX H59 H59 H 0 1 N N N 133.468 144.056 150.572 -4.144 2.171 -1.190 H59 DLX 106 DLX H60 H60 H 0 1 N N N 132.599 146.281 151.805 -5.673 1.711 -3.296 H60 DLX 107 DLX H61 H61 H 0 1 N N N 131.757 145.170 152.939 -5.302 -0.015 -3.068 H61 DLX 108 DLX H62 H62 H 0 1 N N N 136.164 148.329 154.123 -7.456 -2.591 0.656 H62 DLX 109 DLX H63 H63 H 0 1 N N N 138.218 148.161 155.477 -9.309 -2.739 2.274 H63 DLX 110 DLX H64 H64 H 0 1 N N N 138.976 145.962 156.289 -10.770 -0.807 2.669 H64 DLX 111 DLX H65 H65 H 0 1 N N N 137.688 143.935 155.755 -10.402 1.303 1.451 H65 DLX 112 DLX H66 H66 H 0 1 N N N 133.745 143.070 153.340 -7.192 2.800 -1.900 H66 DLX 113 # # 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 DLX C40 C39 SING N N 1 DLX C41 C39 SING N N 2 DLX C39 C38 SING N N 3 DLX C38 C37 SING N N 4 DLX C37 C36 SING N N 5 DLX C36 C35 SING N N 6 DLX C42 C35 SING N N 7 DLX C35 C34 SING N N 8 DLX C34 C33 SING N N 9 DLX C33 C32 SING N N 10 DLX C32 C31 SING N N 11 DLX C31 C43 SING N N 12 DLX C31 C30 DOUB N Z 13 DLX C30 C29 SING N N 14 DLX C29 C28 SING N N 15 DLX C28 C27 SING N N 16 DLX C44 C27 SING N N 17 DLX C27 C26 DOUB N Z 18 DLX C26 C25 SING N N 19 DLX C25 C24 SING N N 20 DLX C46 C19 SING N N 21 DLX C24 C23 SING N N 22 DLX C21 C20 SING N N 23 DLX C21 C22 SING N N 24 DLX C19 C20 SING N N 25 DLX C19 C18 DOUB N E 26 DLX C23 C22 DOUB N Z 27 DLX C23 C45 SING N N 28 DLX C17 C18 SING N N 29 DLX C17 C16 SING N N 30 DLX C16 C15 SING N N 31 DLX C15 C14 DOUB N E 32 DLX C15 C47 SING N N 33 DLX C14 C13 SING N N 34 DLX C13 C05 SING N N 35 DLX O12 C04 DOUB N N 36 DLX C05 C04 SING N N 37 DLX C05 C06 DOUB N N 38 DLX C04 C03 SING N N 39 DLX C06 C01 SING N N 40 DLX C03 C10 SING Y N 41 DLX C03 C02 DOUB Y N 42 DLX C01 C02 SING N N 43 DLX C01 O11 DOUB N N 44 DLX C10 C09 DOUB Y N 45 DLX C02 C07 SING Y N 46 DLX C09 C08 SING Y N 47 DLX C07 C08 DOUB Y N 48 DLX C47 H1 SING N N 49 DLX C47 H2 SING N N 50 DLX C47 H3 SING N N 51 DLX C46 H4 SING N N 52 DLX C46 H5 SING N N 53 DLX C46 H6 SING N N 54 DLX C45 H7 SING N N 55 DLX C45 H8 SING N N 56 DLX C45 H9 SING N N 57 DLX C44 H10 SING N N 58 DLX C44 H11 SING N N 59 DLX C44 H12 SING N N 60 DLX C43 H13 SING N N 61 DLX C43 H14 SING N N 62 DLX C43 H15 SING N N 63 DLX C42 H16 SING N N 64 DLX C42 H17 SING N N 65 DLX C42 H18 SING N N 66 DLX C41 H19 SING N N 67 DLX C41 H20 SING N N 68 DLX C41 H21 SING N N 69 DLX C40 H22 SING N N 70 DLX C40 H23 SING N N 71 DLX C40 H24 SING N N 72 DLX C39 H25 SING N N 73 DLX C38 H26 SING N N 74 DLX C38 H27 SING N N 75 DLX C37 H28 SING N N 76 DLX C37 H29 SING N N 77 DLX C36 H30 SING N N 78 DLX C36 H31 SING N N 79 DLX C35 H32 SING N N 80 DLX C34 H33 SING N N 81 DLX C34 H34 SING N N 82 DLX C33 H35 SING N N 83 DLX C33 H36 SING N N 84 DLX C32 H37 SING N N 85 DLX C32 H38 SING N N 86 DLX C30 H39 SING N N 87 DLX C29 H40 SING N N 88 DLX C29 H41 SING N N 89 DLX C28 H42 SING N N 90 DLX C28 H43 SING N N 91 DLX C26 H44 SING N N 92 DLX C25 H45 SING N N 93 DLX C25 H46 SING N N 94 DLX C24 H47 SING N N 95 DLX C24 H48 SING N N 96 DLX C22 H49 SING N N 97 DLX C21 H50 SING N N 98 DLX C21 H51 SING N N 99 DLX C20 H52 SING N N 100 DLX C20 H53 SING N N 101 DLX C18 H54 SING N N 102 DLX C17 H55 SING N N 103 DLX C17 H56 SING N N 104 DLX C16 H57 SING N N 105 DLX C16 H58 SING N N 106 DLX C14 H59 SING N N 107 DLX C13 H60 SING N N 108 DLX C13 H61 SING N N 109 DLX C10 H62 SING N N 110 DLX C09 H63 SING N N 111 DLX C08 H64 SING N N 112 DLX C07 H65 SING N N 113 DLX C06 H66 SING N N 114 # # 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 DLX InChI InChI 1.03 "InChI=1S/C45H66O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,21,23,25,27,29-31,33-35H,11-20,22,24,26,28,32H2,1-8H3/b36-21-,37-23-,38-25-,39-27+,40-31+/t35-/m1/s1" DLX InChIKey InChI 1.03 HQTZEMLTZXAZEE-ZTUUOAHYSA-N DLX SMILES_CANONICAL CACTVS 3.385 "CC(C)CCC[C@@H](C)CCCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C/CCC(/C)=C/CC1=CC(=O)c2ccccc2C1=O" DLX SMILES CACTVS 3.385 "CC(C)CCC[CH](C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)c2ccccc2C1=O" DLX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CCCC(C)C)CCC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C/CC/C(=C/CC1=CC(=O)c2ccccc2C1=O)/C)/C)/C)/C)/C" DLX SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CCCC(C)CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C)C)C)C)C" # _pdbx_chem_comp_identifier.comp_id DLX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},23~{R})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DLX "Create component" 2019-08-15 PDBJ DLX "Initial release" 2020-05-13 RCSB ##