data_7LZ # _chem_comp.id 7LZ _chem_comp.name "(3~{Z},5~{E},7~{R},8~{S},10~{S},11~{Z},13~{S},14~{R},15~{S},17~{S},20~{R},21~{S},22~{S})-22-[(2~{S},3~{Z})-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-8,10,14,20-tetrakis(oxidanyl)-1-oxacyclodocosa-3,5,11-trien-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H52 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-18 _chem_comp.pdbx_modified_date 2017-09-15 _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 532.752 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7LZ _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 5MF4 _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 7LZ C1 C1 C 0 1 N N N -5.170 63.845 28.649 2.558 1.068 0.952 C1 7LZ 1 7LZ C2 C2 C 0 1 N N N -5.173 65.152 28.048 2.992 2.269 0.345 C2 7LZ 2 7LZ C3 C3 C 0 1 N N N -4.115 65.708 27.160 2.205 3.347 0.180 C3 7LZ 3 7LZ C4 C4 C 0 1 N N N -2.854 65.140 26.673 0.837 3.422 0.682 C4 7LZ 4 7LZ C5 C5 C 0 1 N N N -1.987 65.882 25.823 0.051 4.428 0.272 C5 7LZ 5 7LZ C6 C6 C 0 1 N N R -0.601 65.310 25.277 -1.366 4.525 0.766 C6 7LZ 6 7LZ C7 C7 C 0 1 N N S -0.662 64.600 23.905 -2.282 3.668 -0.112 C7 7LZ 7 7LZ O7 O1 O 0 1 N N N 0.711 64.179 23.584 -1.498 2.782 -0.910 O7 7LZ 8 7LZ C8 C8 C 0 1 N N N -1.577 63.339 23.941 -3.220 2.869 0.792 C8 7LZ 9 7LZ C9 C9 C 0 1 N N S -1.497 62.469 22.625 -3.833 1.689 0.036 C9 7LZ 10 7LZ O1 O2 O 0 1 N N N -6.113 63.539 29.359 1.438 0.957 1.405 O1 7LZ 11 7LZ O9 O3 O 0 1 N N N -1.999 63.181 21.479 -4.502 2.161 -1.132 O9 7LZ 12 7LZ C10 C10 C 0 1 N N N -2.409 61.282 22.795 -4.818 0.994 0.943 C10 7LZ 13 7LZ C11 C11 C 0 1 N N N -1.998 59.954 22.484 -5.280 -0.198 0.686 C11 7LZ 14 7LZ C12 C12 C 0 1 N N S -0.685 59.479 21.975 -4.853 -0.960 -0.543 C12 7LZ 15 7LZ C13 C13 C 0 1 N N R -0.214 58.045 22.458 -4.872 -2.460 -0.249 C13 7LZ 16 7LZ O13 O4 O 0 1 N N N -1.111 57.011 21.922 -5.012 -2.668 1.159 O13 7LZ 17 7LZ C14 C14 C 0 1 N N S -0.210 57.988 23.997 -3.587 -3.134 -0.736 C14 7LZ 18 7LZ C15 C15 C 0 1 N N N 0.746 59.051 24.688 -2.386 -2.562 0.007 C15 7LZ 19 7LZ C16 C16 C 0 1 N N S 0.652 59.213 26.240 -1.069 -3.160 -0.498 C16 7LZ 20 7LZ C17 C17 C 0 1 N N N -0.810 59.374 26.770 -0.310 -3.746 0.691 C17 7LZ 21 7LZ C18 C18 C 0 1 N N N -1.093 59.109 28.289 1.194 -3.788 0.470 C18 7LZ 22 7LZ C19 C19 C 0 1 N N R -2.529 59.613 28.706 1.887 -2.685 1.275 C19 7LZ 23 7LZ O19 O5 O 0 1 N N N -2.846 59.339 30.120 2.084 -3.143 2.617 O19 7LZ 24 7LZ C20 C20 C 0 1 N N S -2.740 61.141 28.431 3.253 -2.383 0.652 C20 7LZ 25 7LZ C21 C21 C 0 1 N N S -4.225 61.590 28.582 3.239 -0.994 0.015 C21 7LZ 26 7LZ O21 O6 O 0 1 N N N -4.146 63.033 28.396 3.404 0.011 1.019 O21 7LZ 27 7LZ C22 C22 C 0 1 N N S -5.160 60.841 27.587 4.385 -0.888 -0.995 C22 7LZ 28 7LZ C23 C23 C 0 1 N N N -4.757 60.969 26.199 4.374 0.481 -1.625 C23 7LZ 29 7LZ C24 C24 C 0 1 N N N -4.520 59.923 25.147 5.473 1.229 -1.609 C24 7LZ 30 7LZ C25 C25 C 0 1 N N N -4.710 58.535 25.541 6.735 0.670 -1.101 C25 7LZ 31 7LZ C26 C26 C 0 1 N N N -4.479 57.537 24.525 7.808 1.446 -0.991 C26 7LZ 32 7LZ C61 C27 C 0 1 N N N 0.040 64.466 26.447 -1.829 5.984 0.706 C61 7LZ 33 7LZ C27 C28 C 0 1 N N N -0.740 59.591 20.452 -5.841 -0.654 -1.677 C27 7LZ 34 7LZ C28 C29 C 0 1 N N N 0.115 56.483 24.421 -3.441 -2.929 -2.243 C28 7LZ 35 7LZ C29 C30 C 0 1 N N N 1.542 60.388 26.803 -0.269 -2.035 -1.161 C29 7LZ 36 7LZ C30 C31 C 0 1 N N N -1.633 61.984 29.060 4.334 -2.443 1.732 C30 7LZ 37 7LZ C31 C32 C 0 1 N N N -6.682 61.232 27.682 4.208 -1.951 -2.081 C31 7LZ 38 7LZ H2 H1 H 0 1 N N N -6.020 65.788 28.260 4.020 2.322 -0.012 H2 7LZ 39 7LZ H3 H2 H 0 1 N N N -4.312 66.711 26.812 2.615 4.212 -0.339 H3 7LZ 40 7LZ H4 H3 H 0 1 N N N -2.578 64.138 26.965 0.445 2.694 1.371 H4 7LZ 41 7LZ H5 H4 H 0 1 N N N -2.281 66.880 25.534 0.445 5.162 -0.413 H5 7LZ 42 7LZ H6 H5 H 0 1 N N N 0.052 66.185 25.143 -1.421 4.167 1.796 H6 7LZ 43 7LZ H7 H6 H 0 1 N N N -1.038 65.301 23.145 -2.866 4.315 -0.766 H7 7LZ 44 7LZ H71 H7 H 0 1 N N N 1.279 64.940 23.559 -2.019 2.205 -1.486 H71 7LZ 45 7LZ H81 H8 H 0 1 N N N -2.618 63.667 24.080 -2.660 2.493 1.651 H81 7LZ 46 7LZ H82 H9 H 0 1 N N N -1.274 62.712 24.793 -4.024 3.518 1.143 H82 7LZ 47 7LZ H9 H10 H 0 1 N N N -0.460 62.137 22.469 -3.048 0.992 -0.247 H9 7LZ 48 7LZ H91 H11 H 0 1 N N N -1.460 63.947 21.320 -5.240 2.757 -0.949 H91 7LZ 49 7LZ H10 H12 H 0 1 N N N -3.410 61.444 23.166 -5.146 1.509 1.842 H10 7LZ 50 7LZ H11 H13 H 0 1 N N N -2.743 59.187 22.639 -5.995 -0.645 1.370 H11 7LZ 51 7LZ H12 H14 H 0 1 N N N 0.080 60.189 22.322 -3.857 -0.646 -0.839 H12 7LZ 52 7LZ H13 H15 H 0 1 N N N 0.810 57.876 22.093 -5.728 -2.908 -0.761 H13 7LZ 53 7LZ H57 H16 H 0 1 N N N -0.821 56.156 22.217 -5.117 -3.596 1.411 H57 7LZ 54 7LZ H14 H17 H 0 1 N N N -1.233 58.204 24.340 -3.662 -4.208 -0.527 H14 7LZ 55 7LZ H56 H18 H 0 1 N N N 1.781 58.765 24.450 -2.351 -1.478 -0.117 H56 7LZ 56 7LZ H54 H19 H 0 1 N N N 0.524 60.031 24.241 -2.482 -2.782 1.077 H54 7LZ 57 7LZ H16 H20 H 0 1 N N N 1.046 58.284 26.679 -1.265 -3.954 -1.216 H16 7LZ 58 7LZ H53 H21 H 0 1 N N N -1.119 60.408 26.559 -0.540 -3.161 1.584 H53 7LZ 59 7LZ H52 H22 H 0 1 N N N -1.441 58.678 26.197 -0.673 -4.771 0.864 H52 7LZ 60 7LZ H49 H23 H 0 1 N N N -1.023 58.028 28.482 1.568 -4.760 0.840 H49 7LZ 61 7LZ H48 H24 H 0 1 N N N -0.340 59.639 28.891 1.463 -3.720 -0.574 H48 7LZ 62 7LZ H19 H25 H 0 1 N N N -3.253 59.070 28.081 1.279 -1.786 1.295 H19 7LZ 63 7LZ H47 H26 H 0 1 N N N -3.718 59.661 30.318 1.265 -3.368 3.080 H47 7LZ 64 7LZ H20 H27 H 0 1 N N N -2.555 61.232 27.351 3.462 -3.131 -0.116 H20 7LZ 65 7LZ H21 H28 H 0 1 N N N -4.554 61.364 29.607 2.289 -0.836 -0.498 H21 7LZ 66 7LZ H22 H29 H 0 1 N N N -5.102 59.775 27.852 5.335 -1.045 -0.484 H22 7LZ 67 7LZ H23 H30 H 0 1 N N N -4.602 61.985 25.867 3.474 0.854 -2.090 H23 7LZ 68 7LZ H24 H31 H 0 1 N N N -4.222 60.189 24.144 5.439 2.246 -1.969 H24 7LZ 69 7LZ H25 H32 H 0 1 N N N -5.009 58.266 26.543 6.790 -0.371 -0.818 H25 7LZ 70 7LZ H27 H33 H 0 1 N N N -4.604 56.490 24.758 7.754 2.486 -1.274 H27 7LZ 71 7LZ H28 H34 H 0 1 N N N -4.181 57.837 23.531 8.735 1.035 -0.618 H28 7LZ 72 7LZ H29 H35 H 0 1 N N N 0.035 65.059 27.373 -1.777 6.339 -0.323 H29 7LZ 73 7LZ H30 H36 H 0 1 N N N -0.544 63.546 26.598 -2.856 6.054 1.064 H30 7LZ 74 7LZ H31 H37 H 0 1 N N N 1.076 64.204 26.185 -1.182 6.596 1.335 H31 7LZ 75 7LZ H32 H38 H 0 1 N N N -1.071 60.601 20.170 -6.854 -0.885 -1.348 H32 7LZ 76 7LZ H33 H39 H 0 1 N N N 0.260 59.403 20.034 -5.777 0.401 -1.941 H33 7LZ 77 7LZ H34 H40 H 0 1 N N N -1.448 58.849 20.055 -5.594 -1.262 -2.547 H34 7LZ 78 7LZ H35 H41 H 0 1 N N N 0.126 56.405 25.518 -3.397 -1.862 -2.463 H35 7LZ 79 7LZ H36 H42 H 0 1 N N N -0.656 55.813 24.014 -2.526 -3.409 -2.588 H36 7LZ 80 7LZ H37 H43 H 0 1 N N N 1.099 56.194 24.023 -4.297 -3.370 -2.754 H37 7LZ 81 7LZ H38 H44 H 0 1 N N N 1.428 60.444 27.896 -0.073 -1.250 -0.432 H38 7LZ 82 7LZ H39 H45 H 0 1 N N N 2.597 60.201 26.554 0.676 -2.432 -1.532 H39 7LZ 83 7LZ H40 H46 H 0 1 N N N 1.222 61.339 26.352 -0.842 -1.624 -1.993 H40 7LZ 84 7LZ H41 H47 H 0 1 N N N -0.657 61.520 28.855 4.125 -1.696 2.498 H41 7LZ 85 7LZ H42 H48 H 0 1 N N N -1.655 62.997 28.631 4.342 -3.435 2.184 H42 7LZ 86 7LZ H43 H49 H 0 1 N N N -1.790 62.042 30.147 5.307 -2.241 1.284 H43 7LZ 87 7LZ H44 H50 H 0 1 N N N -7.019 61.145 28.725 5.024 -1.875 -2.799 H44 7LZ 88 7LZ H45 H51 H 0 1 N N N -6.816 62.268 27.339 4.216 -2.941 -1.625 H45 7LZ 89 7LZ H46 H52 H 0 1 N N N -7.274 60.556 27.048 3.258 -1.794 -2.592 H46 7LZ 90 # 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 7LZ C27 C12 SING N N 1 7LZ O9 C9 SING N N 2 7LZ O13 C13 SING N N 3 7LZ C12 C13 SING N N 4 7LZ C12 C11 SING N N 5 7LZ C13 C14 SING N N 6 7LZ C11 C10 DOUB N Z 7 7LZ C9 C10 SING N N 8 7LZ C9 C8 SING N N 9 7LZ O7 C7 SING N N 10 7LZ C7 C8 SING N N 11 7LZ C7 C6 SING N N 12 7LZ C14 C28 SING N N 13 7LZ C14 C15 SING N N 14 7LZ C26 C25 DOUB N N 15 7LZ C15 C16 SING N N 16 7LZ C24 C25 SING N N 17 7LZ C24 C23 DOUB N Z 18 7LZ C6 C5 SING N N 19 7LZ C6 C61 SING N N 20 7LZ C5 C4 DOUB N E 21 7LZ C23 C22 SING N N 22 7LZ C16 C17 SING N N 23 7LZ C16 C29 SING N N 24 7LZ C4 C3 SING N N 25 7LZ C17 C18 SING N N 26 7LZ C3 C2 DOUB N Z 27 7LZ C22 C31 SING N N 28 7LZ C22 C21 SING N N 29 7LZ C2 C1 SING N N 30 7LZ C18 C19 SING N N 31 7LZ O21 C21 SING N N 32 7LZ O21 C1 SING N N 33 7LZ C20 C21 SING N N 34 7LZ C20 C19 SING N N 35 7LZ C20 C30 SING N N 36 7LZ C1 O1 DOUB N N 37 7LZ C19 O19 SING N N 38 7LZ C2 H2 SING N N 39 7LZ C3 H3 SING N N 40 7LZ C4 H4 SING N N 41 7LZ C5 H5 SING N N 42 7LZ C6 H6 SING N N 43 7LZ C7 H7 SING N N 44 7LZ O7 H71 SING N N 45 7LZ C8 H81 SING N N 46 7LZ C8 H82 SING N N 47 7LZ C9 H9 SING N N 48 7LZ O9 H91 SING N N 49 7LZ C10 H10 SING N N 50 7LZ C11 H11 SING N N 51 7LZ C12 H12 SING N N 52 7LZ C13 H13 SING N N 53 7LZ O13 H57 SING N N 54 7LZ C14 H14 SING N N 55 7LZ C15 H56 SING N N 56 7LZ C15 H54 SING N N 57 7LZ C16 H16 SING N N 58 7LZ C17 H53 SING N N 59 7LZ C17 H52 SING N N 60 7LZ C18 H49 SING N N 61 7LZ C18 H48 SING N N 62 7LZ C19 H19 SING N N 63 7LZ O19 H47 SING N N 64 7LZ C20 H20 SING N N 65 7LZ C21 H21 SING N N 66 7LZ C22 H22 SING N N 67 7LZ C23 H23 SING N N 68 7LZ C24 H24 SING N N 69 7LZ C25 H25 SING N N 70 7LZ C26 H27 SING N N 71 7LZ C26 H28 SING N N 72 7LZ C61 H29 SING N N 73 7LZ C61 H30 SING N N 74 7LZ C61 H31 SING N N 75 7LZ C27 H32 SING N N 76 7LZ C27 H33 SING N N 77 7LZ C27 H34 SING N N 78 7LZ C28 H35 SING N N 79 7LZ C28 H36 SING N N 80 7LZ C28 H37 SING N N 81 7LZ C29 H38 SING N N 82 7LZ C29 H39 SING N N 83 7LZ C29 H40 SING N N 84 7LZ C30 H41 SING N N 85 7LZ C30 H42 SING N N 86 7LZ C30 H43 SING N N 87 7LZ C31 H44 SING N N 88 7LZ C31 H45 SING N N 89 7LZ C31 H46 SING N N 90 # 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 7LZ InChI InChI 1.03 "InChI=1S/C32H52O6/c1-8-9-12-24(5)32-26(7)28(34)18-15-21(2)19-25(6)31(37)23(4)16-17-27(33)20-29(35)22(3)13-10-11-14-30(36)38-32/h8-14,16-17,21-29,31-35,37H,1,15,18-20H2,2-7H3/b12-9-,13-10+,14-11-,17-16-/t21-,22+,23-,24-,25-,26-,27+,28+,29-,31-,32-/m0/s1" 7LZ InChIKey InChI 1.03 OFPZNTXZCGKCMU-VXBOPZJTSA-N 7LZ SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CC[C@@H](O)[C@H](C)[C@@H](OC(=O)\C=C/C=C/[C@@H](C)[C@@H](O)C[C@H](O)\C=C/[C@H](C)[C@H](O)[C@@H](C)C1)[C@@H](C)\C=C/C=C" 7LZ SMILES CACTVS 3.385 "C[CH]1CC[CH](O)[CH](C)[CH](OC(=O)C=CC=C[CH](C)[CH](O)C[CH](O)C=C[CH](C)[CH](O)[CH](C)C1)[CH](C)C=CC=C" 7LZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CC[C@H]([C@@H]([C@@H](OC(=O)/C=C\C=C\[C@H]([C@H](C[C@@H](/C=C\[C@@H]([C@@H]([C@H](C1)C)O)C)O)O)C)[C@@H](C)/C=C\C=C)C)O" 7LZ SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCC(C(C(OC(=O)C=CC=CC(C(CC(C=CC(C(C(C1)C)O)C)O)O)C)C(C)C=CC=C)C)O" # 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 7LZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{Z},5~{E},7~{R},8~{S},10~{S},11~{Z},13~{S},14~{R},15~{S},17~{S},20~{R},21~{S},22~{S})-22-[(2~{S},3~{Z})-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-8,10,14,20-tetrakis(oxidanyl)-1-oxacyclodocosa-3,5,11-trien-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7LZ "Create component" 2016-11-18 EBI 7LZ "Initial release" 2017-09-20 RCSB #