data_7BL # _chem_comp.id 7BL _chem_comp.name "(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]oxacyclooctadeca-5,9,13,15-tetraen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H40 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "biselyngbyolide B" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-16 _chem_comp.pdbx_modified_date 2021-03-01 _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 428.604 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7BL _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 4YCN _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 7BL C7 C1 C 0 1 N N N 32.441 -15.710 53.288 -5.375 2.583 2.805 C7 7BL 1 7BL C6 C2 C 0 1 N N N 31.890 -14.421 52.754 -5.480 1.103 2.540 C6 7BL 2 7BL C5 C3 C 0 1 N N N 30.663 -14.027 53.114 -4.813 0.566 1.549 C5 7BL 3 7BL C2 C4 C 0 1 N N N 30.177 -12.607 53.009 -4.918 -0.914 1.284 C2 7BL 4 7BL C1 C5 C 0 1 N N N 29.529 -11.824 54.143 -5.297 -1.141 -0.157 C1 7BL 5 7BL C3 C6 C 0 1 N N N 29.252 -10.395 53.715 -6.744 -1.077 -0.574 C3 7BL 6 7BL C4 C7 C 0 1 N N N 29.096 -12.242 55.355 -4.369 -1.393 -1.046 C4 7BL 7 7BL C8 C8 C 0 1 N N R 29.067 -13.612 55.993 -2.918 -1.406 -0.639 C8 7BL 8 7BL C9 C9 C 0 1 N N N 30.445 -14.056 56.538 -2.377 -2.835 -0.726 C9 7BL 9 7BL C10 C10 C 0 1 N N N 30.481 -15.505 56.966 -1.154 -2.962 0.146 C10 7BL 10 7BL C11 C11 C 0 1 N N N 31.002 -15.943 58.123 0.054 -2.993 -0.406 C11 7BL 11 7BL C12 C12 C 0 1 N N N 31.107 -17.384 58.451 1.248 -3.115 0.445 C12 7BL 12 7BL C13 C13 C 0 1 N N N 31.662 -17.855 59.574 2.457 -3.132 -0.106 C13 7BL 13 7BL C14 C14 C 0 1 N N N 31.754 -19.331 59.899 3.681 -3.255 0.764 C14 7BL 14 7BL C15 C15 C 0 1 N N S 31.419 -19.630 61.382 4.735 -2.246 0.305 C15 7BL 15 7BL C16 C16 C 0 1 N N N 29.977 -19.256 61.636 4.368 -0.873 0.807 C16 7BL 16 7BL C17 C17 C 0 1 N N N 29.434 -18.457 62.571 4.337 0.141 -0.022 C17 7BL 17 7BL C18 C18 C 0 1 N N N 30.204 -17.668 63.620 4.668 -0.065 -1.477 C18 7BL 18 7BL C20 C19 C 0 1 N N S 27.907 -18.307 62.646 3.971 1.514 0.481 C20 7BL 19 7BL C21 C20 C 0 1 N N N 27.463 -17.000 61.980 3.380 2.336 -0.666 C21 7BL 20 7BL C22 C21 C 0 1 N N N 27.216 -16.985 60.511 1.911 2.562 -0.418 C22 7BL 21 7BL C23 C22 C 0 1 N N N 26.907 -15.787 60.005 1.052 2.421 -1.397 C23 7BL 22 7BL C24 C23 C 0 1 N N S 26.601 -15.591 58.555 -0.418 2.642 -1.147 C24 7BL 23 7BL C27 C24 C 0 1 N N N 26.287 -14.096 58.268 -1.232 1.691 -2.026 C27 7BL 24 7BL C26 C25 C 0 1 N N N 26.962 -13.748 56.984 -2.005 0.737 -1.153 C26 7BL 25 7BL O25 O1 O 0 1 N N N 28.272 -13.575 57.182 -2.159 -0.545 -1.528 O25 7BL 26 7BL O28 O2 O 0 1 N N N 26.367 -13.500 55.952 -2.488 1.124 -0.115 O28 7BL 27 7BL O29 O3 O 0 1 N N N 25.522 -16.496 58.211 -0.757 3.993 -1.465 O29 7BL 28 7BL O67 O4 O 0 1 N N N 27.487 -18.094 64.004 5.140 2.166 0.981 O67 7BL 29 7BL C68 C26 C 0 1 N N N 27.423 -19.296 64.762 4.882 3.093 2.037 C68 7BL 30 7BL C19 C27 C 0 1 N N N 31.625 -21.127 61.712 6.102 -2.645 0.866 C19 7BL 31 7BL H18 H1 H 0 1 N N N 33.453 -15.870 52.888 -5.995 2.843 3.663 H18 7BL 32 7BL H19 H2 H 0 1 N N N 32.484 -15.663 54.386 -4.337 2.841 3.016 H19 7BL 33 7BL H20 H3 H 0 1 N N N 31.790 -16.542 52.982 -5.716 3.134 1.929 H20 7BL 34 7BL H17 H4 H 0 1 N N N 32.480 -13.815 52.083 -6.105 0.485 3.168 H17 7BL 35 7BL H16 H5 H 0 1 N N N 29.983 -14.771 53.502 -4.187 1.184 0.922 H16 7BL 36 7BL H15 H6 H 0 1 N N N 31.055 -12.017 52.708 -3.957 -1.388 1.486 H15 7BL 37 7BL H14 H7 H 0 1 N N N 29.439 -12.608 52.193 -5.680 -1.346 1.933 H14 7BL 38 7BL H22 H8 H 0 1 N N N 28.785 -9.847 54.546 -6.995 -0.055 -0.859 H22 7BL 39 7BL H23 H9 H 0 1 N N N 30.197 -9.905 53.438 -6.907 -1.741 -1.423 H23 7BL 40 7BL H21 H10 H 0 1 N N N 28.573 -10.397 52.850 -7.376 -1.388 0.257 H21 7BL 41 7BL H13 H11 H 0 1 N N N 28.700 -11.455 55.979 -4.644 -1.593 -2.072 H13 7BL 42 7BL H12 H12 H 0 1 N N N 28.690 -14.358 55.278 -2.825 -1.044 0.385 H12 7BL 43 7BL H25 H13 H 0 1 N N N 31.197 -13.906 55.749 -3.140 -3.534 -0.386 H25 7BL 44 7BL H24 H14 H 0 1 N N N 30.695 -13.429 57.407 -2.112 -3.060 -1.759 H24 7BL 45 7BL H26 H15 H 0 1 N N N 30.059 -16.238 56.295 -1.260 -3.028 1.218 H26 7BL 46 7BL H27 H16 H 0 1 N N N 31.358 -15.219 58.841 0.161 -2.929 -1.479 H27 7BL 47 7BL H28 H17 H 0 1 N N N 30.712 -18.097 57.742 1.142 -3.192 1.517 H28 7BL 48 7BL H29 H18 H 0 1 N N N 32.064 -17.147 60.284 2.562 -3.058 -1.178 H29 7BL 49 7BL H31 H19 H 0 1 N N N 31.046 -19.879 59.259 3.412 -3.054 1.801 H31 7BL 50 7BL H30 H20 H 0 1 N N N 32.778 -19.676 59.691 4.085 -4.265 0.682 H30 7BL 51 7BL H32 H21 H 0 1 N N N 32.075 -19.026 62.027 4.779 -2.235 -0.784 H32 7BL 52 7BL H33 H22 H 0 1 N N N 29.267 -19.703 60.956 4.130 -0.725 1.850 H33 7BL 53 7BL H1 H23 H 0 1 N N N 29.498 -17.105 64.248 3.779 -0.405 -2.008 H1 7BL 54 7BL H3 H24 H 0 1 N N N 30.781 -18.361 64.249 5.011 0.876 -1.909 H3 7BL 55 7BL H2 H25 H 0 1 N N N 30.890 -16.967 63.121 5.454 -0.815 -1.569 H2 7BL 56 7BL H4 H26 H 0 1 N N N 27.406 -19.171 62.185 3.235 1.424 1.280 H4 7BL 57 7BL H5 H27 H 0 1 N N N 28.245 -16.253 62.183 3.890 3.298 -0.724 H5 7BL 58 7BL H6 H28 H 0 1 N N N 26.526 -16.692 62.467 3.511 1.798 -1.605 H6 7BL 59 7BL H7 H29 H 0 1 N N N 27.282 -17.874 59.901 1.566 2.839 0.568 H7 7BL 60 7BL H8 H30 H 0 1 N N N 26.877 -14.933 60.665 1.397 2.146 -2.382 H8 7BL 61 7BL H9 H31 H 0 1 N N N 27.494 -15.862 57.973 -0.641 2.448 -0.098 H9 7BL 62 7BL H11 H32 H 0 1 N N N 26.675 -13.465 59.082 -1.927 2.266 -2.638 H11 7BL 63 7BL H10 H33 H 0 1 N N N 25.201 -13.949 58.176 -0.559 1.127 -2.672 H10 7BL 64 7BL H37 H34 H 0 1 N N N 25.780 -17.388 58.411 -0.278 4.652 -0.945 H37 7BL 65 7BL H52 H35 H 0 1 N N N 27.097 -19.067 65.787 5.820 3.545 2.361 H52 7BL 66 7BL H51 H36 H 0 1 N N N 26.705 -19.986 64.295 4.208 3.872 1.680 H51 7BL 67 7BL H50 H37 H 0 1 N N N 28.418 -19.765 64.790 4.422 2.570 2.875 H50 7BL 68 7BL H36 H38 H 0 1 N N N 31.380 -21.307 62.769 6.368 -3.637 0.503 H36 7BL 69 7BL H35 H39 H 0 1 N N N 30.968 -21.737 61.074 6.853 -1.925 0.539 H35 7BL 70 7BL H34 H40 H 0 1 N N N 32.674 -21.402 61.527 6.059 -2.655 1.955 H34 7BL 71 # # 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 7BL C6 C5 DOUB N E 1 7BL C6 C7 SING N N 2 7BL C2 C5 SING N N 3 7BL C2 C1 SING N N 4 7BL C3 C1 SING N N 5 7BL C1 C4 DOUB N Z 6 7BL C4 C8 SING N N 7 7BL O28 C26 DOUB N N 8 7BL C8 C9 SING N N 9 7BL C8 O25 SING N N 10 7BL C9 C10 SING N N 11 7BL C10 C11 DOUB N E 12 7BL C26 O25 SING N N 13 7BL C26 C27 SING N N 14 7BL C11 C12 SING N N 15 7BL O29 C24 SING N N 16 7BL C27 C24 SING N N 17 7BL C12 C13 DOUB N E 18 7BL C24 C23 SING N N 19 7BL C13 C14 SING N N 20 7BL C14 C15 SING N N 21 7BL C23 C22 DOUB N E 22 7BL C22 C21 SING N N 23 7BL C15 C16 SING N N 24 7BL C15 C19 SING N N 25 7BL C16 C17 DOUB N E 26 7BL C21 C20 SING N N 27 7BL C17 C20 SING N N 28 7BL C17 C18 SING N N 29 7BL C20 O67 SING N N 30 7BL O67 C68 SING N N 31 7BL C7 H18 SING N N 32 7BL C7 H19 SING N N 33 7BL C7 H20 SING N N 34 7BL C6 H17 SING N N 35 7BL C5 H16 SING N N 36 7BL C2 H15 SING N N 37 7BL C2 H14 SING N N 38 7BL C3 H22 SING N N 39 7BL C3 H23 SING N N 40 7BL C3 H21 SING N N 41 7BL C4 H13 SING N N 42 7BL C8 H12 SING N N 43 7BL C9 H25 SING N N 44 7BL C9 H24 SING N N 45 7BL C10 H26 SING N N 46 7BL C11 H27 SING N N 47 7BL C12 H28 SING N N 48 7BL C13 H29 SING N N 49 7BL C14 H31 SING N N 50 7BL C14 H30 SING N N 51 7BL C15 H32 SING N N 52 7BL C16 H33 SING N N 53 7BL C18 H1 SING N N 54 7BL C18 H3 SING N N 55 7BL C18 H2 SING N N 56 7BL C20 H4 SING N N 57 7BL C21 H5 SING N N 58 7BL C21 H6 SING N N 59 7BL C22 H7 SING N N 60 7BL C23 H8 SING N N 61 7BL C24 H9 SING N N 62 7BL C27 H11 SING N N 63 7BL C27 H10 SING N N 64 7BL O29 H37 SING N N 65 7BL C68 H52 SING N N 66 7BL C68 H51 SING N N 67 7BL C68 H50 SING N N 68 7BL C19 H36 SING N N 69 7BL C19 H35 SING N N 70 7BL C19 H34 SING N N 71 # # 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 7BL SMILES ACDLabs 12.01 "CC=[C@H]C\C(=C/C1CC=CC=CCC(C=C(C(OC)CC=CC(CC(O1)=O)O)C)C)C" 7BL InChI InChI 1.03 "InChI=1S/C27H40O4/c1-6-7-13-22(3)19-25-16-11-9-8-10-14-21(2)18-23(4)26(30-5)17-12-15-24(28)20-27(29)31-25/h6-12,15,18-19,21,24-26,28H,13-14,16-17,20H2,1-5H3/b7-6+,10-8+,11-9+,15-12+,22-19-,23-18+/t21-,24+,25+,26-/m0/s1" 7BL InChIKey InChI 1.03 DVYYXLNVAXSASA-BEVCVMOBSA-N 7BL SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1C/C=C/[C@@H](O)CC(=O)O[C@H](C\C=C\C=C\C[C@H](C)\C=C1/C)\C=C(C)/C/C=C/C" 7BL SMILES CACTVS 3.385 "CO[CH]1CC=C[CH](O)CC(=O)O[CH](CC=CC=CC[CH](C)C=C1C)C=C(C)CC=CC" 7BL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C/C=C/C/C(=C\[C@H]1C/C=C/C=C/C[C@@H](/C=C(/[C@H](C/C=C/[C@H](CC(=O)O1)O)OC)\C)C)/C" 7BL SMILES "OpenEye OEToolkits" 1.9.2 "CC=CCC(=CC1CC=CC=CCC(C=C(C(CC=CC(CC(=O)O1)O)OC)C)C)C" # # 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 7BL "SYSTEMATIC NAME" ACDLabs 12.01 "(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]oxacyclooctadeca-5,9,13,15-tetraen-2-one" 7BL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4S,5E,8S,9E,11S,13E,15E,18R)-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-4-oxidanyl-1-oxacyclooctadeca-5,9,13,15-tetraen-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 7BL "Create component" 2015-03-16 PDBJ 7BL "Initial release" 2016-01-13 RCSB 7BL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7BL _pdbx_chem_comp_synonyms.name "biselyngbyolide B" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##