data_D9F # _chem_comp.id D9F _chem_comp.name "(3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H34 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-24 _chem_comp.pdbx_modified_date 2020-07-24 _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 402.524 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D9F _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 6KJP _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 D9F C02 C1 C 0 1 N N N 10.842 82.864 106.019 3.849 -0.395 -0.363 C02 D9F 1 D9F C03 C2 C 0 1 N N N 9.393 83.363 105.946 4.634 0.644 -0.913 C03 D9F 2 D9F C04 C3 C 0 1 N N N 8.935 84.536 106.349 4.381 1.951 -0.724 C04 D9F 3 D9F C05 C4 C 0 1 N N N 9.786 85.631 106.989 3.276 2.447 0.090 C05 D9F 4 D9F C06 C5 C 0 1 N N N 9.482 86.892 106.769 3.051 3.765 0.144 C06 D9F 5 D9F C07 C6 C 0 1 N N N 10.319 87.999 107.401 1.920 4.308 0.976 C07 D9F 6 D9F C08 C7 C 0 1 N N S 9.947 89.320 106.741 0.766 4.724 0.061 C08 D9F 7 D9F C10 C8 C 0 1 N N N 10.621 89.407 105.375 -0.518 4.111 0.558 C10 D9F 8 D9F C11 C9 C 0 1 N N N 10.302 90.390 104.560 -1.376 3.570 -0.300 C11 D9F 9 D9F C12 C10 C 0 1 N N N 10.957 90.504 103.185 -2.621 2.954 0.190 C12 D9F 10 D9F C13 C11 C 0 1 N N N 12.267 90.454 103.054 -3.472 2.404 -0.669 C13 D9F 11 D9F C14 C12 C 0 1 N N N 12.885 90.575 101.662 -4.749 1.770 -0.181 C14 D9F 12 D9F C15 C13 C 0 1 N N S 14.349 90.137 101.683 -4.770 0.291 -0.572 C15 D9F 13 D9F C17 C14 C 0 1 N N N 14.550 89.072 100.604 -4.449 -0.575 0.648 C17 D9F 14 D9F C18 C15 C 0 1 N N R 15.999 88.724 100.232 -3.334 -1.561 0.291 C18 D9F 15 D9F C20 C16 C 0 1 N N N 16.997 88.787 101.395 -3.690 -2.938 0.780 C20 D9F 16 D9F C21 C17 C 0 1 N N N 17.002 87.961 102.424 -2.868 -3.965 0.611 C21 D9F 17 D9F C22 C18 C 0 1 N N N 15.966 86.856 102.601 -1.570 -3.827 -0.065 C22 D9F 18 D9F C23 C19 C 0 1 N N N 15.116 86.953 103.601 -0.737 -4.863 -0.122 C23 D9F 19 D9F C24 C20 C 0 1 N N N 14.057 85.874 103.801 0.605 -4.735 -0.793 C24 D9F 20 D9F C25 C21 C 0 1 N N N 14.665 84.623 104.426 1.367 -3.550 -0.199 C25 D9F 21 D9F C26 C22 C 0 1 N N N 14.163 84.417 105.852 2.860 -3.681 -0.509 C26 D9F 22 D9F C27 C23 C 0 1 N N R 13.207 83.236 106.018 3.633 -2.651 0.319 C27 D9F 23 D9F C28 C24 C 0 1 N N N 13.742 82.393 107.173 4.723 -3.356 1.127 C28 D9F 24 D9F O01 O1 O 0 1 N N N 11.035 81.714 105.805 2.834 -0.165 0.264 O01 D9F 25 D9F O09 O2 O 0 1 N N N 8.559 89.369 106.569 0.648 6.149 0.067 O09 D9F 26 D9F O16 O3 O 0 1 N N N 15.166 91.244 101.428 -6.067 -0.051 -1.070 O16 D9F 27 D9F O19 O4 O 0 1 N N N 16.436 89.609 99.237 -2.115 -1.138 0.908 O19 D9F 28 D9F O29 O5 O 0 1 N N N 11.921 83.712 106.324 4.227 -1.682 -0.548 O29 D9F 29 D9F H1 H1 H 0 1 N N N 8.670 82.683 105.520 5.492 0.366 -1.529 H1 D9F 30 D9F H2 H2 H 0 1 N N N 7.882 84.734 106.216 5.035 2.681 -1.201 H2 D9F 31 D9F H3 H3 H 0 1 N N N 10.628 85.373 107.615 2.638 1.781 0.642 H3 D9F 32 D9F H4 H4 H 0 1 N N N 8.640 87.143 106.141 3.685 4.439 -0.415 H4 D9F 33 D9F H5 H5 H 0 1 N N N 11.388 87.793 107.243 1.578 3.547 1.675 H5 D9F 34 D9F H6 H6 H 0 1 N N N 10.112 88.052 108.480 2.269 5.181 1.533 H6 D9F 35 D9F H7 H7 H 0 1 N N N 10.296 90.151 107.371 0.968 4.382 -0.954 H7 D9F 36 D9F H8 H8 H 0 1 N N N 11.353 88.669 105.080 -0.743 4.116 1.614 H8 D9F 37 D9F H9 H9 H 0 1 N N N 9.570 91.123 104.866 -1.160 3.575 -1.357 H9 D9F 38 D9F H10 H10 H 0 1 N N N 10.338 90.627 102.309 -2.836 2.944 1.248 H10 D9F 39 D9F H11 H11 H 0 1 N N N 12.898 90.329 103.922 -3.245 2.413 -1.725 H11 D9F 40 D9F H12 H12 H 0 1 N N N 12.826 91.622 101.330 -4.813 1.863 0.900 H12 D9F 41 D9F H13 H13 H 0 1 N N N 12.327 89.936 100.962 -5.600 2.277 -0.641 H13 D9F 42 D9F H14 H14 H 0 1 N N N 14.578 89.699 102.666 -4.026 0.112 -1.347 H14 D9F 43 D9F H15 H15 H 0 1 N N N 14.048 89.425 99.691 -4.123 0.060 1.472 H15 D9F 44 D9F H16 H16 H 0 1 N N N 14.066 88.148 100.954 -5.345 -1.120 0.946 H16 D9F 45 D9F H17 H17 H 0 1 N N N 16.006 87.697 99.839 -3.202 -1.580 -0.795 H17 D9F 46 D9F H18 H18 H 0 1 N N N 17.749 89.562 101.370 -4.636 -3.095 1.291 H18 D9F 47 D9F H19 H19 H 0 1 N N N 17.772 88.072 103.173 -3.168 -4.941 0.981 H19 D9F 48 D9F H20 H20 H 0 1 N N N 15.931 86.016 101.923 -1.289 -2.892 -0.524 H20 D9F 49 D9F H21 H21 H 0 1 N N N 15.168 87.793 104.277 -1.029 -5.807 0.317 H21 D9F 50 D9F H22 H22 H 0 1 N N N 13.269 86.261 104.464 1.176 -5.651 -0.634 H22 D9F 51 D9F H23 H23 H 0 1 N N N 13.620 85.613 102.826 0.470 -4.581 -1.863 H23 D9F 52 D9F H24 H24 H 0 1 N N N 14.389 83.748 103.819 0.991 -2.623 -0.636 H24 D9F 53 D9F H25 H25 H 0 1 N N N 15.760 84.727 104.443 1.222 -3.529 0.882 H25 D9F 54 D9F H26 H26 H 0 1 N N N 15.034 84.249 106.503 3.202 -4.683 -0.249 H26 D9F 55 D9F H27 H27 H 0 1 N N N 13.639 85.331 106.168 3.030 -3.503 -1.570 H27 D9F 56 D9F H28 H28 H 0 1 N N N 13.202 82.636 105.096 2.946 -2.152 1.004 H28 D9F 57 D9F H29 H29 H 0 1 N N N 13.083 81.526 107.331 5.409 -3.863 0.447 H29 D9F 58 D9F H30 H30 H 0 1 N N N 14.757 82.043 106.932 5.272 -2.621 1.715 H30 D9F 59 D9F H31 H31 H 0 1 N N N 13.772 83.002 108.088 4.266 -4.087 1.793 H31 D9F 60 D9F H32 H32 H 0 1 N N N 8.132 89.315 107.416 -0.065 6.487 -0.492 H32 D9F 61 D9F H33 H33 H 0 1 N N N 15.033 91.899 102.104 -6.334 0.455 -1.850 H33 D9F 62 D9F H34 H34 H 0 1 N N N 17.332 89.402 99.000 -1.362 -1.716 0.726 H34 D9F 63 # # 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 D9F O19 C18 SING N N 1 D9F C18 C17 SING N N 2 D9F C18 C20 SING N N 3 D9F C17 C15 SING N N 4 D9F C20 C21 DOUB N Z 5 D9F O16 C15 SING N N 6 D9F C14 C15 SING N N 7 D9F C14 C13 SING N N 8 D9F C21 C22 SING N N 9 D9F C22 C23 DOUB N E 10 D9F C13 C12 DOUB N E 11 D9F C12 C11 SING N N 12 D9F C23 C24 SING N N 13 D9F C24 C25 SING N N 14 D9F C25 C26 SING N N 15 D9F C11 C10 DOUB N E 16 D9F C10 C08 SING N N 17 D9F O01 C02 DOUB N N 18 D9F C26 C27 SING N N 19 D9F C03 C02 SING N N 20 D9F C03 C04 DOUB N Z 21 D9F C27 O29 SING N N 22 D9F C27 C28 SING N N 23 D9F C02 O29 SING N N 24 D9F C04 C05 SING N N 25 D9F O09 C08 SING N N 26 D9F C08 C07 SING N N 27 D9F C06 C05 DOUB N E 28 D9F C06 C07 SING N N 29 D9F C03 H1 SING N N 30 D9F C04 H2 SING N N 31 D9F C05 H3 SING N N 32 D9F C06 H4 SING N N 33 D9F C07 H5 SING N N 34 D9F C07 H6 SING N N 35 D9F C08 H7 SING N N 36 D9F C10 H8 SING N N 37 D9F C11 H9 SING N N 38 D9F C12 H10 SING N N 39 D9F C13 H11 SING N N 40 D9F C14 H12 SING N N 41 D9F C14 H13 SING N N 42 D9F C15 H14 SING N N 43 D9F C17 H15 SING N N 44 D9F C17 H16 SING N N 45 D9F C18 H17 SING N N 46 D9F C20 H18 SING N N 47 D9F C21 H19 SING N N 48 D9F C22 H20 SING N N 49 D9F C23 H21 SING N N 50 D9F C24 H22 SING N N 51 D9F C24 H23 SING N N 52 D9F C25 H24 SING N N 53 D9F C25 H25 SING N N 54 D9F C26 H26 SING N N 55 D9F C26 H27 SING N N 56 D9F C27 H28 SING N N 57 D9F C28 H29 SING N N 58 D9F C28 H30 SING N N 59 D9F C28 H31 SING N N 60 D9F O09 H32 SING N N 61 D9F O16 H33 SING N N 62 D9F O19 H34 SING N N 63 # # 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 D9F InChI InChI 1.03 "InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,8-12,14,16,18,20-23,25-27H,3,7,13,15,17,19H2,1H3/b4-2+,10-6+,11-5+,14-9+,16-8-,18-12-/t20-,21-,22+,23+/m1/s1" D9F InChIKey InChI 1.03 XXDIJWSZFWZBRM-LZAGWGSOSA-N D9F SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCC\C=C\C=C/[C@H](O)C[C@@H](O)C\C=C\C=C\[C@@H](O)C\C=C\C=C/C(=O)O1" D9F SMILES CACTVS 3.385 "C[CH]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C[CH](O)CC=CC=CC(=O)O1" D9F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CCC/C=C/C=C\[C@@H](C[C@H](C/C=C/C=C/[C@H](C/C=C/C=C\C(=O)O1)O)O)O" D9F SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCCC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)O)O)O" # _pdbx_chem_comp_identifier.comp_id D9F _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 "(3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-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 D9F "Create component" 2019-07-24 PDBJ D9F "Initial release" 2020-07-29 RCSB ##