data_Q6B # _chem_comp.id Q6B _chem_comp.name "[(6~{S},7~{S},9~{Z},12~{R})-12-[(~{Z},2~{S},6~{R},7~{R},9~{R})-4,6-dimethyl-7,9-bis(oxidanyl)dec-4-en-2-yl]-7,9-dimethyl-2-oxidanylidene-1-oxacyclododec-9-en-6-yl] (2~{E},4~{E},6~{E},8~{E},10~{E},12~{S},13~{S},15~{S})-4,6,10-trimethyl-12,13,15-tris(oxidanyl)hexadeca-2,4,6,8,10-pentaenoate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H70 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-22 _chem_comp.pdbx_modified_date 2020-07-17 _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 743.021 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q6B _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 6Z3T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 Q6B C10 C1 C 0 1 N N S 138.343 184.130 144.640 -2.370 4.099 0.310 C10 Q6B 1 Q6B C14 C2 C 0 1 N N N 137.181 187.521 142.975 1.218 3.457 0.835 C14 Q6B 2 Q6B C15 C3 C 0 1 N N N 137.365 188.280 141.804 2.369 4.187 0.888 C15 Q6B 3 Q6B C16 C4 C 0 1 N N N 136.659 189.620 141.551 3.595 3.546 1.120 C16 Q6B 4 Q6B C17 C5 C 0 1 N N N 136.509 190.592 142.554 4.748 4.276 1.173 C17 Q6B 5 Q6B C18 C6 C 0 1 N N N 135.824 191.965 142.461 5.977 3.632 1.381 C18 Q6B 6 Q6B C19 C7 C 0 1 N N N 134.494 192.164 142.859 6.385 2.648 0.530 C19 Q6B 7 Q6B O13 O1 O 0 1 N N N 138.626 185.660 142.468 -0.051 5.308 0.449 O13 Q6B 8 Q6B O25 O2 O 0 1 N N N 133.304 198.756 144.899 11.900 -1.094 -1.437 O25 Q6B 9 Q6B O27 O3 O 0 1 N N N 133.539 198.455 147.486 9.987 -3.225 -1.681 O27 Q6B 10 Q6B O30 O4 O 0 1 N N N 129.242 199.091 148.487 10.997 -5.621 -1.368 O30 Q6B 11 Q6B C02 C8 C 0 1 N N N 140.187 180.903 146.012 -3.749 1.044 -3.037 C02 Q6B 12 Q6B C04 C9 C 0 1 N N R 141.235 180.118 143.899 -5.239 0.483 -1.212 C04 Q6B 13 Q6B C05 C10 C 0 1 N N N 140.165 181.018 143.115 -4.718 -0.366 -0.049 C05 Q6B 14 Q6B C06 C11 C 0 1 N N N 138.895 180.331 142.631 -5.146 0.220 1.267 C06 Q6B 15 Q6B C07 C12 C 0 1 N N N 137.664 180.997 142.457 -4.541 1.270 1.771 C07 Q6B 16 Q6B C08 C13 C 0 1 N N N 137.526 182.500 142.765 -3.428 1.934 1.008 C08 Q6B 17 Q6B C09 C14 C 0 1 N N S 137.290 182.955 144.284 -3.507 3.454 1.096 C09 Q6B 18 Q6B C12 C15 C 0 1 N N N 137.852 186.192 143.278 -0.014 4.101 0.603 C12 Q6B 19 Q6B C20 C16 C 0 1 N N N 133.761 193.481 142.824 7.617 2.003 0.739 C20 Q6B 20 Q6B C21 C17 C 0 1 N N N 133.759 194.380 143.904 8.022 1.022 -0.110 C21 Q6B 21 Q6B C22 C18 C 0 1 N N N 133.058 195.724 143.987 9.264 0.372 0.101 C22 Q6B 22 Q6B C23 C19 C 0 1 N N N 133.054 196.432 145.195 9.664 -0.593 -0.734 C23 Q6B 23 Q6B C24 C20 C 0 1 N N S 132.384 197.799 145.436 10.918 -1.374 -0.437 C24 Q6B 24 Q6B C26 C21 C 0 1 N N S 132.220 198.127 146.996 10.599 -2.871 -0.440 C26 Q6B 25 Q6B C28 C22 C 0 1 N N N 131.322 199.366 147.331 11.893 -3.668 -0.264 C28 Q6B 26 Q6B C29 C23 C 0 1 N N S 129.780 199.185 147.154 11.563 -5.156 -0.141 C29 Q6B 27 Q6B C31 C24 C 0 1 N N N 129.135 200.395 146.460 12.842 -5.940 0.160 C31 Q6B 28 Q6B C32 C25 C 0 1 N N N 132.344 196.345 142.805 10.135 0.768 1.266 C32 Q6B 29 Q6B C33 C26 C 0 1 N N N 136.576 193.183 141.955 6.847 4.029 2.546 C33 Q6B 30 Q6B C34 C27 C 0 1 N N N 136.087 189.944 140.186 3.641 2.051 1.309 C34 Q6B 31 Q6B C35 C28 C 0 1 N N N 138.877 183.920 146.132 -2.628 4.182 -1.185 C35 Q6B 32 Q6B C36 C29 C 0 1 N N N 140.411 183.542 146.187 -2.468 2.824 -1.867 C36 Q6B 33 Q6B C37 C30 C 0 1 N N N 140.831 182.092 146.702 -3.734 2.501 -2.663 C37 Q6B 34 Q6B C38 C31 C 0 1 N N N 135.846 183.465 144.470 -4.865 3.961 0.619 C38 Q6B 35 Q6B C39 C32 C 0 1 N N N 136.493 180.203 141.957 -4.952 1.763 3.136 C39 Q6B 36 Q6B C40 C33 C 0 1 N N S 141.624 178.734 143.088 -6.726 0.178 -1.426 C40 Q6B 37 Q6B C41 C34 C 0 1 N N N 142.094 179.105 141.655 -7.297 1.133 -2.477 C41 Q6B 38 Q6B C42 C35 C 0 1 N N N 142.751 177.872 143.769 -6.887 -1.265 -1.908 C42 Q6B 39 Q6B C43 C36 C 0 1 N N N 142.492 176.384 143.862 -8.353 -1.604 -1.998 C43 Q6B 40 Q6B C44 C37 C 0 1 N N N 142.390 175.765 145.145 -8.959 -2.166 -0.982 C44 Q6B 41 Q6B C45 C38 C 0 1 N N R 142.513 176.514 146.466 -8.233 -2.337 0.328 C45 Q6B 42 Q6B C46 C39 C 0 1 N N N 141.129 176.910 146.998 -9.057 -1.708 1.454 C46 Q6B 43 Q6B C47 C40 C 0 1 N N R 143.294 175.639 147.600 -8.036 -3.827 0.611 C47 Q6B 44 Q6B C49 C41 C 0 1 N N N 144.058 174.394 147.039 -7.185 -3.999 1.871 C49 Q6B 45 Q6B C50 C42 C 0 1 N N R 144.987 173.653 148.063 -6.883 -5.483 2.084 C50 Q6B 46 Q6B C52 C43 C 0 1 N N N 146.165 172.939 147.375 -5.930 -5.645 3.270 C52 Q6B 47 Q6B C53 C44 C 0 1 N N N 142.354 175.527 142.645 -9.121 -1.297 -3.258 C53 Q6B 48 Q6B O01 O5 O 0 1 N N N 138.970 180.683 146.118 -3.052 0.678 -3.966 O01 Q6B 49 Q6B O03 O6 O 0 1 N N N 140.776 179.853 145.242 -4.503 0.144 -2.409 O03 Q6B 50 Q6B O11 O7 O 0 1 N N N 137.665 185.439 144.489 -1.154 3.379 0.550 O11 Q6B 51 Q6B O48 O8 O 0 1 N N N 144.325 176.484 148.150 -9.308 -4.447 0.808 O48 Q6B 52 Q6B O51 O9 O 0 1 N N N 145.528 174.673 148.917 -8.100 -6.183 2.352 O51 Q6B 53 Q6B H1 H1 H 0 1 N N N 139.194 184.059 143.946 -2.227 5.122 0.696 H1 Q6B 54 Q6B H2 H2 H 0 1 N N N 136.507 187.916 143.720 1.250 2.386 0.971 H2 Q6B 55 Q6B H3 H3 H 0 1 N N N 138.035 187.902 141.047 2.337 5.257 0.752 H3 Q6B 56 Q6B H4 H4 H 0 1 N N N 136.930 190.342 143.517 4.713 5.349 1.055 H4 Q6B 57 Q6B H5 H5 H 0 1 N N N 133.950 191.303 143.220 5.761 2.364 -0.305 H5 Q6B 58 Q6B H6 H6 H 0 1 N N N 132.954 199.632 145.013 11.625 -1.326 -2.335 H6 Q6B 59 Q6B H7 H7 H 0 1 N N N 133.492 198.658 148.413 10.538 -3.049 -2.456 H7 Q6B 60 Q6B H8 H8 H 0 1 N N N 129.629 198.347 148.934 11.580 -5.520 -2.133 H8 Q6B 61 Q6B H9 H9 H 0 1 N N N 142.161 180.709 143.957 -5.123 1.535 -0.971 H9 Q6B 62 Q6B H10 H10 H 0 1 N N N 140.670 181.438 142.233 -5.115 -1.380 -0.142 H10 Q6B 63 Q6B H11 H11 H 0 1 N N N 139.863 181.834 143.788 -3.629 -0.410 -0.095 H11 Q6B 64 Q6B H12 H12 H 0 1 N N N 138.939 179.275 142.409 -5.966 -0.229 1.815 H12 Q6B 65 Q6B H13 H13 H 0 1 N N N 138.450 182.987 142.421 -2.470 1.594 1.413 H13 Q6B 66 Q6B H14 H14 H 0 1 N N N 136.674 182.874 142.179 -3.489 1.627 -0.038 H14 Q6B 67 Q6B H15 H15 H 0 1 N N N 137.473 182.098 144.949 -3.385 3.748 2.152 H15 Q6B 68 Q6B H16 H16 H 0 1 N N N 133.214 193.745 141.931 8.240 2.287 1.573 H16 Q6B 69 Q6B H17 H17 H 0 1 N N N 134.321 194.080 144.776 7.399 0.738 -0.944 H17 Q6B 70 Q6B H18 H18 H 0 1 N N N 133.566 195.980 146.032 9.087 -0.813 -1.620 H18 Q6B 71 Q6B H19 H19 H 0 1 N N N 131.402 197.842 144.941 11.303 -1.086 0.541 H19 Q6B 72 Q6B H20 H20 H 0 1 N N N 131.819 197.239 147.506 9.918 -3.098 0.380 H20 Q6B 73 Q6B H21 H21 H 0 1 N N N 131.507 199.637 148.381 12.539 -3.509 -1.127 H21 Q6B 74 Q6B H22 H22 H 0 1 N N N 131.638 200.193 146.677 12.406 -3.334 0.639 H22 Q6B 75 Q6B H23 H23 H 0 1 N N N 129.580 198.271 146.576 10.847 -5.304 0.668 H23 Q6B 76 Q6B H24 H24 H 0 1 N N N 128.053 200.225 146.356 13.274 -5.586 1.096 H24 Q6B 77 Q6B H25 H25 H 0 1 N N N 129.308 201.299 147.063 12.606 -7.001 0.247 H25 Q6B 78 Q6B H26 H26 H 0 1 N N N 129.582 200.528 145.464 13.557 -5.792 -0.649 H26 Q6B 79 Q6B H27 H27 H 0 1 N N N 131.915 197.313 143.102 9.929 0.113 2.112 H27 Q6B 80 Q6B H28 H28 H 0 1 N N N 133.060 196.498 141.984 11.184 0.678 0.983 H28 Q6B 81 Q6B H29 H29 H 0 1 N N N 131.539 195.675 142.470 9.921 1.800 1.544 H29 Q6B 82 Q6B H30 H30 H 0 1 N N N 135.909 194.058 141.968 6.597 3.416 3.412 H30 Q6B 83 Q6B H31 H31 H 0 1 N N N 137.443 193.374 142.604 7.895 3.878 2.285 H31 Q6B 84 Q6B H32 H32 H 0 1 N N N 136.921 193.000 140.927 6.680 5.079 2.784 H32 Q6B 85 Q6B H33 H33 H 0 1 N N N 135.626 190.942 140.209 3.813 1.568 0.347 H33 Q6B 86 Q6B H34 H34 H 0 1 N N N 136.893 189.929 139.438 4.449 1.796 1.994 H34 Q6B 87 Q6B H35 H35 H 0 1 N N N 135.327 189.195 139.920 2.692 1.709 1.723 H35 Q6B 88 Q6B H36 H36 H 0 1 N N N 138.725 184.853 146.694 -3.596 4.608 -1.420 H36 Q6B 89 Q6B H37 H37 H 0 1 N N N 138.299 183.111 146.601 -1.875 4.864 -1.623 H37 Q6B 90 Q6B H38 H38 H 0 1 N N N 140.806 183.649 145.166 -1.621 2.877 -2.562 H38 Q6B 91 Q6B H39 H39 H 0 1 N N N 140.900 184.273 146.848 -2.267 2.046 -1.141 H39 Q6B 92 Q6B H40 H40 H 0 1 N N N 140.577 182.033 147.771 -3.732 3.101 -3.580 H40 Q6B 93 Q6B H41 H41 H 0 1 N N N 141.920 181.998 146.578 -4.616 2.759 -2.086 H41 Q6B 94 Q6B H42 H42 H 0 1 N N N 135.697 183.774 145.515 -5.651 3.534 1.242 H42 Q6B 95 Q6B H43 H43 H 0 1 N N N 135.672 184.324 143.806 -4.893 5.048 0.693 H43 Q6B 96 Q6B H44 H44 H 0 1 N N N 135.138 182.661 144.221 -5.021 3.663 -0.418 H44 Q6B 97 Q6B H45 H45 H 0 1 N N N 135.613 180.858 141.875 -5.747 1.127 3.527 H45 Q6B 98 Q6B H46 H46 H 0 1 N N N 136.730 179.782 140.969 -4.095 1.728 3.808 H46 Q6B 99 Q6B H47 H47 H 0 1 N N N 136.277 179.386 142.661 -5.313 2.789 3.059 H47 Q6B 100 Q6B H48 H48 H 0 1 N N N 140.712 178.123 143.015 -7.263 0.310 -0.486 H48 Q6B 101 Q6B H49 H49 H 0 1 N N N 141.320 179.709 141.159 -6.852 0.913 -3.447 H49 Q6B 102 Q6B H50 H50 H 0 1 N N N 143.028 179.683 141.714 -8.377 1.006 -2.535 H50 Q6B 103 Q6B H51 H51 H 0 1 N N N 142.268 178.186 141.077 -7.066 2.161 -2.197 H51 Q6B 104 Q6B H52 H52 H 0 1 N N N 143.677 178.016 143.193 -6.428 -1.373 -2.890 H52 Q6B 105 Q6B H53 H53 H 0 1 N N N 142.892 178.252 144.791 -6.401 -1.940 -1.203 H53 Q6B 106 Q6B H54 H54 H 0 1 N N N 142.215 174.700 145.181 -9.979 -2.507 -1.082 H54 Q6B 107 Q6B H55 H55 H 0 1 N N N 143.098 177.430 146.298 -7.261 -1.846 0.272 H55 Q6B 108 Q6B H56 H56 H 0 1 N N N 141.242 177.448 147.951 -9.198 -0.646 1.252 H56 Q6B 109 Q6B H57 H57 H 0 1 N N N 140.627 177.561 146.266 -10.029 -2.199 1.510 H57 Q6B 110 Q6B H58 H58 H 0 1 N N N 140.525 176.005 147.158 -8.532 -1.832 2.401 H58 Q6B 111 Q6B H59 H59 H 0 1 N N N 142.574 175.322 148.369 -7.531 -4.294 -0.235 H59 Q6B 112 Q6B H60 H60 H 0 1 N N N 143.311 173.673 146.676 -6.250 -3.451 1.755 H60 Q6B 113 Q6B H61 H61 H 0 1 N N N 144.682 174.730 146.198 -7.729 -3.611 2.732 H61 Q6B 114 Q6B H62 H62 H 0 1 N N N 144.393 172.925 148.636 -6.418 -5.892 1.187 H62 Q6B 115 Q6B H63 H63 H 0 1 N N N 146.784 172.437 148.133 -6.395 -5.236 4.168 H63 Q6B 116 Q6B H64 H64 H 0 1 N N N 145.778 172.193 146.666 -5.715 -6.703 3.422 H64 Q6B 117 Q6B H65 H65 H 0 1 N N N 146.775 173.677 146.834 -5.002 -5.111 3.066 H65 Q6B 118 Q6B H66 H66 H 0 1 N N N 142.171 174.486 142.948 -9.069 -2.151 -3.933 H66 Q6B 119 Q6B H67 H67 H 0 1 N N N 141.510 175.886 142.038 -10.163 -1.095 -3.008 H67 Q6B 120 Q6B H68 H68 H 0 1 N N N 143.280 175.579 142.053 -8.688 -0.423 -3.743 H68 Q6B 121 Q6B H69 H69 H 0 1 N N N 144.804 176.007 148.817 -9.814 -4.081 1.546 H69 Q6B 122 Q6B H70 H70 H 0 1 N N N 146.102 174.276 149.561 -8.568 -5.871 3.138 H70 Q6B 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 Q6B C34 C16 SING N N 1 Q6B C16 C15 SING N N 2 Q6B C16 C17 DOUB N E 3 Q6B C41 C40 SING N N 4 Q6B C15 C14 DOUB N E 5 Q6B C33 C18 SING N N 6 Q6B C39 C07 SING N N 7 Q6B C07 C06 DOUB N Z 8 Q6B C07 C08 SING N N 9 Q6B C18 C17 SING N N 10 Q6B C18 C19 DOUB N E 11 Q6B O13 C12 DOUB N N 12 Q6B C06 C05 SING N N 13 Q6B C53 C43 SING N N 14 Q6B C08 C09 SING N N 15 Q6B C32 C22 SING N N 16 Q6B C20 C19 SING N N 17 Q6B C20 C21 DOUB N E 18 Q6B C14 C12 SING N N 19 Q6B C40 C42 SING N N 20 Q6B C40 C04 SING N N 21 Q6B C05 C04 SING N N 22 Q6B C12 O11 SING N N 23 Q6B C42 C43 SING N N 24 Q6B C43 C44 DOUB N Z 25 Q6B C04 O03 SING N N 26 Q6B C21 C22 SING N N 27 Q6B C22 C23 DOUB N E 28 Q6B C09 C38 SING N N 29 Q6B C09 C10 SING N N 30 Q6B O11 C10 SING N N 31 Q6B C10 C35 SING N N 32 Q6B O25 C24 SING N N 33 Q6B C44 C45 SING N N 34 Q6B C23 C24 SING N N 35 Q6B O03 C02 SING N N 36 Q6B C24 C26 SING N N 37 Q6B C02 O01 DOUB N N 38 Q6B C02 C37 SING N N 39 Q6B C35 C36 SING N N 40 Q6B C36 C37 SING N N 41 Q6B C31 C29 SING N N 42 Q6B C45 C46 SING N N 43 Q6B C45 C47 SING N N 44 Q6B C26 C28 SING N N 45 Q6B C26 O27 SING N N 46 Q6B C49 C47 SING N N 47 Q6B C49 C50 SING N N 48 Q6B C29 C28 SING N N 49 Q6B C29 O30 SING N N 50 Q6B C52 C50 SING N N 51 Q6B C47 O48 SING N N 52 Q6B C50 O51 SING N N 53 Q6B C10 H1 SING N N 54 Q6B C14 H2 SING N N 55 Q6B C15 H3 SING N N 56 Q6B C17 H4 SING N N 57 Q6B C19 H5 SING N N 58 Q6B O25 H6 SING N N 59 Q6B O27 H7 SING N N 60 Q6B O30 H8 SING N N 61 Q6B C04 H9 SING N N 62 Q6B C05 H10 SING N N 63 Q6B C05 H11 SING N N 64 Q6B C06 H12 SING N N 65 Q6B C08 H13 SING N N 66 Q6B C08 H14 SING N N 67 Q6B C09 H15 SING N N 68 Q6B C20 H16 SING N N 69 Q6B C21 H17 SING N N 70 Q6B C23 H18 SING N N 71 Q6B C24 H19 SING N N 72 Q6B C26 H20 SING N N 73 Q6B C28 H21 SING N N 74 Q6B C28 H22 SING N N 75 Q6B C29 H23 SING N N 76 Q6B C31 H24 SING N N 77 Q6B C31 H25 SING N N 78 Q6B C31 H26 SING N N 79 Q6B C32 H27 SING N N 80 Q6B C32 H28 SING N N 81 Q6B C32 H29 SING N N 82 Q6B C33 H30 SING N N 83 Q6B C33 H31 SING N N 84 Q6B C33 H32 SING N N 85 Q6B C34 H33 SING N N 86 Q6B C34 H34 SING N N 87 Q6B C34 H35 SING N N 88 Q6B C35 H36 SING N N 89 Q6B C35 H37 SING N N 90 Q6B C36 H38 SING N N 91 Q6B C36 H39 SING N N 92 Q6B C37 H40 SING N N 93 Q6B C37 H41 SING N N 94 Q6B C38 H42 SING N N 95 Q6B C38 H43 SING N N 96 Q6B C38 H44 SING N N 97 Q6B C39 H45 SING N N 98 Q6B C39 H46 SING N N 99 Q6B C39 H47 SING N N 100 Q6B C40 H48 SING N N 101 Q6B C41 H49 SING N N 102 Q6B C41 H50 SING N N 103 Q6B C41 H51 SING N N 104 Q6B C42 H52 SING N N 105 Q6B C42 H53 SING N N 106 Q6B C44 H54 SING N N 107 Q6B C45 H55 SING N N 108 Q6B C46 H56 SING N N 109 Q6B C46 H57 SING N N 110 Q6B C46 H58 SING N N 111 Q6B C47 H59 SING N N 112 Q6B C49 H60 SING N N 113 Q6B C49 H61 SING N N 114 Q6B C50 H62 SING N N 115 Q6B C52 H63 SING N N 116 Q6B C52 H64 SING N N 117 Q6B C52 H65 SING N N 118 Q6B C53 H66 SING N N 119 Q6B C53 H67 SING N N 120 Q6B C53 H68 SING N N 121 Q6B O48 H69 SING N N 122 Q6B O51 H70 SING N N 123 # # 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 Q6B InChI InChI 1.03 "InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17-,32-23-/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1" Q6B InChIKey InChI 1.03 WKTLNJXZVDLRTJ-RTCFGNHXSA-N Q6B SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)C[C@@H](O)[C@H](C)\C=C(C)/C[C@H](C)[C@H]1C\C=C(C)/C[C@H](C)[C@H](CCCC(=O)O1)OC(=O)/C=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O" Q6B SMILES CACTVS 3.385 "C[CH](O)C[CH](O)[CH](C)C=C(C)C[CH](C)[CH]1CC=C(C)C[CH](C)[CH](CCCC(=O)O1)OC(=O)C=CC(C)=CC(C)=CC=CC(C)=C[CH](O)[CH](O)C[CH](C)O" Q6B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1C/C(=C\C[C@@H](OC(=O)CCC[C@@H]1OC(=O)/C=C/C(=C/C(=C/C=C/C(=C/[C@@H]([C@H](C[C@H](C)O)O)O)/C)/C)/C)[C@@H](C)C/C(=C\[C@@H](C)[C@@H](C[C@@H](C)O)O)/C)/C" Q6B SMILES "OpenEye OEToolkits" 2.0.7 "CC1CC(=CCC(OC(=O)CCCC1OC(=O)C=CC(=CC(=CC=CC(=CC(C(CC(C)O)O)O)C)C)C)C(C)CC(=CC(C)C(CC(C)O)O)C)C" # _pdbx_chem_comp_identifier.comp_id Q6B _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 "[(6~{S},7~{S},9~{Z},12~{R})-12-[(~{Z},2~{S},6~{R},7~{R},9~{R})-4,6-dimethyl-7,9-bis(oxidanyl)dec-4-en-2-yl]-7,9-dimethyl-2-oxidanylidene-1-oxacyclododec-9-en-6-yl] (2~{E},4~{E},6~{E},8~{E},10~{E},12~{S},13~{S},15~{S})-4,6,10-trimethyl-12,13,15-tris(oxidanyl)hexadeca-2,4,6,8,10-pentaenoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q6B "Create component" 2020-05-22 PDBE Q6B "Initial release" 2020-07-22 RCSB ##