data_BGZ # _chem_comp.id BGZ _chem_comp.name "[(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{S})-6-methyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H48 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-04 _chem_comp.pdbx_modified_date 2018-06-15 _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 536.697 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BGZ _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 6EN4 _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 BGZ C16 C1 C 0 1 N N N -53.674 -6.354 15.336 0.074 -1.762 1.408 C16 BGZ 1 BGZ C15 C2 C 0 1 N N N -54.331 -4.269 14.105 1.328 -0.280 -0.099 C15 BGZ 2 BGZ C14 C3 C 0 1 N N N -53.346 -5.209 14.736 1.213 -1.132 1.138 C14 BGZ 3 BGZ C17 C4 C 0 1 N N N -54.989 -6.897 15.498 -1.074 -1.628 0.498 C17 BGZ 4 BGZ C18 C5 C 0 1 N N N -55.259 -8.054 16.100 -2.210 -2.263 0.764 C18 BGZ 5 BGZ C13 C6 C 0 1 N N S -51.889 -4.811 14.659 2.389 -1.269 2.071 C13 BGZ 6 BGZ C11 C7 C 0 1 N N S -51.608 -3.400 15.192 2.761 0.106 2.628 C11 BGZ 7 BGZ C2 C8 C 0 1 N N N -50.371 -5.701 11.407 4.382 -3.021 -0.631 C2 BGZ 8 BGZ C3 C9 C 0 1 N N R -48.915 -5.497 11.000 4.691 -2.112 -1.822 C3 BGZ 9 BGZ C4 C10 C 0 1 N N N -48.269 -4.313 11.701 5.562 -0.943 -1.359 C4 BGZ 10 BGZ C5 C11 C 0 1 N N N -48.980 -2.994 11.386 4.797 0.369 -1.549 C5 BGZ 11 BGZ C6 C12 C 0 1 N N R -48.414 -1.725 12.039 5.585 1.515 -0.912 C6 BGZ 12 BGZ C1 C13 C 0 1 N N N -50.678 -5.809 12.875 3.258 -2.426 0.177 C1 BGZ 13 BGZ C7 C14 C 0 1 N N N -47.003 -1.445 11.539 6.813 0.953 -0.194 C7 BGZ 14 BGZ O8 O1 O 0 1 N N N -52.932 -6.997 20.686 -8.470 1.808 1.000 O8 BGZ 15 BGZ C22 C15 C 0 1 N N R -56.774 -8.051 18.736 -5.724 -1.271 -0.383 C22 BGZ 16 BGZ C26 C16 C 0 1 N N S -54.182 -6.739 21.328 -8.928 0.972 -0.064 C26 BGZ 17 BGZ C25 C17 C 0 1 N N N -54.900 -5.587 19.187 -6.794 1.491 -1.256 C25 BGZ 18 BGZ C24 C18 C 0 1 N N R -55.280 -6.601 20.265 -7.725 0.369 -0.793 C24 BGZ 19 BGZ C28 C19 C 0 1 N N N -55.359 -5.080 22.842 -11.022 2.305 -0.351 C28 BGZ 20 BGZ O7 O2 O 0 1 N N N -56.889 -8.543 20.091 -6.956 -1.958 -0.151 O7 BGZ 21 BGZ C27 C20 C 0 1 N N N -54.077 -5.456 22.131 -9.754 1.804 -1.047 C27 BGZ 22 BGZ O2 O3 O 0 1 N N N -50.275 -6.677 13.601 2.121 -2.494 -0.227 O2 BGZ 23 BGZ O1 O4 O 0 1 N N N -51.472 -4.806 13.278 3.520 -1.819 1.346 O1 BGZ 24 BGZ O3 O5 O 0 1 N N N -48.175 -6.682 11.306 5.388 -2.858 -2.822 O3 BGZ 25 BGZ O4 O6 O 0 1 N N N -49.270 -0.633 11.655 6.004 2.427 -1.929 O4 BGZ 26 BGZ C23 C21 C 0 1 N N R -55.644 -7.959 19.656 -6.969 -0.563 0.156 C23 BGZ 27 BGZ O5 O7 O 0 1 N N N -47.880 -0.598 14.117 3.474 2.679 -0.562 O5 BGZ 28 BGZ O6 O8 O 0 1 N N N -47.177 -1.665 15.956 3.388 4.392 0.832 O6 BGZ 29 BGZ C21 C22 C 0 1 N N N -56.892 -9.086 17.633 -4.571 -1.526 0.591 C21 BGZ 30 BGZ C19 C23 C 0 1 N N S -56.667 -8.558 16.215 -3.386 -2.126 -0.168 C19 BGZ 31 BGZ C20 C24 C 0 1 N N N -56.961 -9.632 15.170 -3.772 -3.504 -0.709 C20 BGZ 32 BGZ C10 C25 C 0 1 N N N -50.188 -3.012 14.889 3.102 1.034 1.490 C10 BGZ 33 BGZ C9 C26 C 0 1 N N N -49.803 -2.018 14.117 4.354 1.320 1.232 C9 BGZ 34 BGZ C8 C27 C 0 1 N N S -48.423 -1.841 13.574 4.696 2.248 0.094 C8 BGZ 35 BGZ C29 C28 C 0 1 N N N -47.258 -0.660 15.312 2.893 3.795 -0.095 C29 BGZ 36 BGZ C30 C29 C 0 1 N N N -46.701 0.668 15.695 1.622 4.303 -0.727 C30 BGZ 37 BGZ C12 C30 C 0 1 N N N -51.879 -3.299 16.695 3.970 -0.029 3.556 C12 BGZ 38 BGZ H1 H1 H 0 1 N N N -52.860 -6.934 15.744 -0.007 -2.376 2.293 H1 BGZ 39 BGZ H2 H2 H 0 1 N N N -55.349 -4.668 14.227 0.939 0.717 0.108 H2 BGZ 40 BGZ H3 H3 H 0 1 N N N -54.262 -3.285 14.592 2.374 -0.208 -0.395 H3 BGZ 41 BGZ H4 H4 H 0 1 N N N -54.104 -4.165 13.034 0.752 -0.733 -0.907 H4 BGZ 42 BGZ H5 H5 H 0 1 N N N -55.819 -6.329 15.105 -0.993 -1.015 -0.387 H5 BGZ 43 BGZ H6 H6 H 0 1 N N N -54.450 -8.639 16.512 -2.291 -2.877 1.649 H6 BGZ 44 BGZ H7 H7 H 0 1 N N N -51.288 -5.533 15.232 2.125 -1.935 2.893 H7 BGZ 45 BGZ H8 H8 H 0 1 N N N -52.279 -2.699 14.675 1.918 0.512 3.187 H8 BGZ 46 BGZ H9 H9 H 0 1 N N N -50.945 -4.849 11.013 4.087 -4.006 -0.993 H9 BGZ 47 BGZ H10 H10 H 0 1 N N N -50.719 -6.629 10.930 5.269 -3.115 -0.005 H10 BGZ 48 BGZ H11 H11 H 0 1 N N N -48.884 -5.315 9.916 3.759 -1.729 -2.239 H11 BGZ 49 BGZ H12 H12 H 0 1 N N N -48.303 -4.483 12.787 5.810 -1.070 -0.305 H12 BGZ 50 BGZ H13 H13 H 0 1 N N N -47.221 -4.237 11.375 6.479 -0.917 -1.948 H13 BGZ 51 BGZ H14 H14 H 0 1 N N N -48.945 -2.850 10.296 4.668 0.563 -2.614 H14 BGZ 52 BGZ H15 H15 H 0 1 N N N -50.026 -3.095 11.709 3.819 0.292 -1.073 H15 BGZ 53 BGZ H16 H16 H 0 1 N N N -46.618 -0.533 12.019 7.446 0.431 -0.911 H16 BGZ 54 BGZ H17 H17 H 0 1 N N N -46.350 -2.295 11.789 7.374 1.770 0.260 H17 BGZ 55 BGZ H18 H18 H 0 1 N N N -47.022 -1.305 10.448 6.493 0.257 0.582 H18 BGZ 56 BGZ H19 H19 H 0 1 N N N -52.250 -7.083 21.342 -7.913 2.543 0.711 H19 BGZ 57 BGZ H20 H20 H 0 1 N N N -57.292 -7.103 18.527 -5.437 -1.078 -1.416 H20 BGZ 58 BGZ H21 H21 H 0 1 N N N -54.443 -7.567 22.004 -9.545 0.171 0.342 H21 BGZ 59 BGZ H22 H22 H 0 1 N N N -54.646 -4.627 19.659 -7.333 2.155 -1.932 H22 BGZ 60 BGZ H23 H23 H 0 1 N N N -54.032 -5.959 18.623 -6.449 2.057 -0.391 H23 BGZ 61 BGZ H24 H24 H 0 1 N N N -55.749 -5.445 18.502 -5.937 1.062 -1.775 H24 BGZ 62 BGZ H25 H25 H 0 1 N N N -56.178 -6.219 20.772 -8.071 -0.197 -1.658 H25 BGZ 63 BGZ H26 H26 H 0 1 N N N -55.208 -4.144 23.401 -10.747 2.920 0.506 H26 BGZ 64 BGZ H27 H27 H 0 1 N N N -56.161 -4.940 22.102 -11.611 2.898 -1.050 H27 BGZ 65 BGZ H28 H28 H 0 1 N N N -55.640 -5.882 23.540 -11.611 1.452 -0.012 H28 BGZ 66 BGZ H29 H29 H 0 1 N N N -53.285 -5.581 22.884 -9.166 2.657 -1.386 H29 BGZ 67 BGZ H30 H30 H 0 1 N N N -53.806 -4.639 21.447 -10.029 1.189 -1.903 H30 BGZ 68 BGZ H31 H31 H 0 1 N N N -47.267 -6.562 11.055 4.894 -3.617 -3.163 H31 BGZ 69 BGZ H32 H32 H 0 1 N N N -48.949 0.173 12.043 6.511 3.181 -1.597 H32 BGZ 70 BGZ H33 H33 H 0 1 N N N -54.800 -8.642 19.480 -6.974 -0.274 1.207 H33 BGZ 71 BGZ H34 H34 H 0 1 N N N -57.903 -9.518 17.679 -4.270 -0.585 1.051 H34 BGZ 72 BGZ H35 H35 H 0 1 N N N -56.148 -9.873 17.825 -4.897 -2.221 1.365 H35 BGZ 73 BGZ H36 H36 H 0 1 N N N -57.356 -7.717 16.048 -3.118 -1.472 -0.998 H36 BGZ 74 BGZ H37 H37 H 0 1 N N N -57.999 -9.979 15.282 -2.927 -3.932 -1.250 H37 BGZ 75 BGZ H38 H38 H 0 1 N N N -56.822 -9.212 14.163 -4.040 -4.158 0.121 H38 BGZ 76 BGZ H39 H39 H 0 1 N N N -56.274 -10.479 15.312 -4.622 -3.405 -1.383 H39 BGZ 77 BGZ H40 H40 H 0 1 N N N -49.410 -3.605 15.348 2.315 1.462 0.888 H40 BGZ 78 BGZ H41 H41 H 0 1 N N N -50.541 -1.274 13.856 5.141 0.890 1.833 H41 BGZ 79 BGZ H42 H42 H 0 1 N N N -47.794 -2.692 13.874 5.226 3.118 0.482 H42 BGZ 80 BGZ H43 H43 H 0 1 N N N -46.198 0.588 16.670 0.763 3.862 -0.221 H43 BGZ 81 BGZ H44 H44 H 0 1 N N N -45.977 0.995 14.934 1.580 5.389 -0.635 H44 BGZ 82 BGZ H45 H45 H 0 1 N N N -47.517 1.402 15.763 1.605 4.027 -1.781 H45 BGZ 83 BGZ H46 H46 H 0 1 N N N -51.667 -2.276 17.038 4.813 -0.435 2.997 H46 BGZ 84 BGZ H47 H47 H 0 1 N N N -52.933 -3.541 16.894 4.235 0.951 3.953 H47 BGZ 85 BGZ H48 H48 H 0 1 N N N -51.232 -4.008 17.233 3.723 -0.700 4.379 H48 BGZ 86 # 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 BGZ C3 O3 SING N N 1 BGZ C3 C2 SING N N 2 BGZ C3 C4 SING N N 3 BGZ C5 C4 SING N N 4 BGZ C5 C6 SING N N 5 BGZ C2 C1 SING N N 6 BGZ C7 C6 SING N N 7 BGZ O4 C6 SING N N 8 BGZ C6 C8 SING N N 9 BGZ C1 O1 SING N N 10 BGZ C1 O2 DOUB N N 11 BGZ O1 C13 SING N N 12 BGZ C8 C9 SING N N 13 BGZ C8 O5 SING N N 14 BGZ C15 C14 SING N N 15 BGZ C9 C10 DOUB N E 16 BGZ O5 C29 SING N N 17 BGZ C13 C14 SING N N 18 BGZ C13 C11 SING N N 19 BGZ C14 C16 DOUB N E 20 BGZ C10 C11 SING N N 21 BGZ C20 C19 SING N N 22 BGZ C11 C12 SING N N 23 BGZ C29 C30 SING N N 24 BGZ C29 O6 DOUB N N 25 BGZ C16 C17 SING N N 26 BGZ C17 C18 DOUB N E 27 BGZ C18 C19 SING N N 28 BGZ C19 C21 SING N N 29 BGZ C21 C22 SING N N 30 BGZ C22 C23 SING N N 31 BGZ C22 O7 SING N N 32 BGZ C25 C24 SING N N 33 BGZ C23 O7 SING N N 34 BGZ C23 C24 SING N N 35 BGZ C24 C26 SING N N 36 BGZ O8 C26 SING N N 37 BGZ C26 C27 SING N N 38 BGZ C27 C28 SING N N 39 BGZ C16 H1 SING N N 40 BGZ C15 H2 SING N N 41 BGZ C15 H3 SING N N 42 BGZ C15 H4 SING N N 43 BGZ C17 H5 SING N N 44 BGZ C18 H6 SING N N 45 BGZ C13 H7 SING N N 46 BGZ C11 H8 SING N N 47 BGZ C2 H9 SING N N 48 BGZ C2 H10 SING N N 49 BGZ C3 H11 SING N N 50 BGZ C4 H12 SING N N 51 BGZ C4 H13 SING N N 52 BGZ C5 H14 SING N N 53 BGZ C5 H15 SING N N 54 BGZ C7 H16 SING N N 55 BGZ C7 H17 SING N N 56 BGZ C7 H18 SING N N 57 BGZ O8 H19 SING N N 58 BGZ C22 H20 SING N N 59 BGZ C26 H21 SING N N 60 BGZ C25 H22 SING N N 61 BGZ C25 H23 SING N N 62 BGZ C25 H24 SING N N 63 BGZ C24 H25 SING N N 64 BGZ C28 H26 SING N N 65 BGZ C28 H27 SING N N 66 BGZ C28 H28 SING N N 67 BGZ C27 H29 SING N N 68 BGZ C27 H30 SING N N 69 BGZ O3 H31 SING N N 70 BGZ O4 H32 SING N N 71 BGZ C23 H33 SING N N 72 BGZ C21 H34 SING N N 73 BGZ C21 H35 SING N N 74 BGZ C19 H36 SING N N 75 BGZ C20 H37 SING N N 76 BGZ C20 H38 SING N N 77 BGZ C20 H39 SING N N 78 BGZ C10 H40 SING N N 79 BGZ C9 H41 SING N N 80 BGZ C8 H42 SING N N 81 BGZ C30 H43 SING N N 82 BGZ C30 H44 SING N N 83 BGZ C30 H45 SING N N 84 BGZ C12 H46 SING N N 85 BGZ C12 H47 SING N N 86 BGZ C12 H48 SING N N 87 # 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 BGZ InChI InChI 1.03 "InChI=1S/C30H48O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-13,18,20-21,23-26,28-29,32-33,35H,8,14-17H2,1-7H3/b10-9+,13-12+,19-11+/t18-,20+,21-,23-,24+,25-,26+,28-,29-,30-/m1/s1" BGZ InChIKey InChI 1.03 SDOUORKJIJYJNW-QHOUZYGJSA-N BGZ SMILES_CANONICAL CACTVS 3.385 "CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)\C=C\C=C(/C)[C@H]2OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)\C=C\[C@@H]2C" BGZ SMILES CACTVS 3.385 "CC[CH](O)[CH](C)[CH]1O[CH]1C[CH](C)C=CC=C(C)[CH]2OC(=O)C[CH](O)CC[C](C)(O)[CH](OC(C)=O)C=C[CH]2C" BGZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H]([C@@H](C)[C@@H]1[C@H](O1)C[C@H](C)/C=C/C=C(\C)/[C@@H]2[C@H](/C=C/[C@@H]([C@](CC[C@H](CC(=O)O2)O)(C)O)OC(=O)C)C)O" BGZ SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C(C)C1C(O1)CC(C)C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)O)(C)O)OC(=O)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 BGZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{S})-6-methyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BGZ "Create component" 2017-10-04 EBI BGZ "Initial release" 2018-06-20 RCSB #