data_D9O # _chem_comp.id D9O _chem_comp.name "4-[[(3~{E},5~{Z},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-14,16-bis(oxidanyl)-2-oxidanylidene-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxidanylidene-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H38 O8" _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 502.597 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D9O _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 6KJR _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 D9O C10 C1 C 0 1 N N N 7.331 -25.818 2.242 4.529 0.640 0.469 C10 D9O 1 D9O C11 C2 C 0 1 N N N 8.267 -25.026 3.153 5.050 0.418 -0.928 C11 D9O 2 D9O C12 C3 C 0 1 N N N 7.566 -23.882 3.877 6.434 -0.229 -0.859 C12 D9O 3 D9O C13 C4 C 0 1 N N N 8.459 -22.646 3.943 6.955 -0.450 -2.256 C13 D9O 4 D9O C17 C5 C 0 1 N N N 10.132 -27.131 0.527 2.133 0.143 2.478 C17 D9O 5 D9O C18 C6 C 0 1 N N N 10.867 -28.189 0.263 2.005 -0.895 1.658 C18 D9O 6 D9O C19 C7 C 0 1 N N N 11.913 -28.182 -0.847 1.275 -2.094 2.099 C19 D9O 7 D9O C20 C8 C 0 1 N N N 13.150 -28.483 -0.513 1.145 -3.131 1.278 C20 D9O 8 D9O C21 C9 C 0 1 N N N 14.277 -28.505 -1.540 0.397 -4.359 1.728 C21 D9O 9 D9O C22 C10 C 0 1 N N S 15.604 -28.394 -0.787 -0.716 -4.674 0.727 C22 D9O 10 D9O C24 C11 C 0 1 N N N 16.676 -29.306 -1.390 -1.993 -3.938 1.136 C24 D9O 11 D9O C25 C12 C 0 1 N N R 16.164 -30.247 -2.478 -2.852 -3.679 -0.103 C25 D9O 12 D9O O14 O1 O 0 1 N N N 8.073 -21.614 4.551 8.161 -1.010 -2.442 O14 D9O 13 D9O C02 C13 C 0 1 N N N 8.735 -33.553 3.668 -2.392 3.899 -0.031 C02 D9O 14 D9O C03 C14 C 0 1 N N N 8.795 -32.165 4.306 -1.038 4.238 -0.279 C03 D9O 15 D9O C04 C15 C 0 1 N N N 9.311 -31.147 3.650 -0.060 3.741 0.513 C04 D9O 16 D9O C05 C16 C 0 1 N N N 9.362 -29.781 4.327 1.337 4.090 0.258 C05 D9O 17 D9O C06 C17 C 0 1 N N N 9.203 -28.660 3.654 2.304 3.556 1.004 C06 D9O 18 D9O C07 C18 C 0 1 N N N 8.952 -28.648 2.149 1.960 2.590 2.114 C07 D9O 19 D9O C08 C19 C 0 1 N N S 9.113 -27.206 1.665 2.881 1.372 2.027 C08 D9O 20 D9O C27 C20 C 0 1 N N N 16.531 -31.697 -2.165 -4.282 -4.053 0.189 C27 D9O 21 D9O C28 C21 C 0 1 N N N 15.943 -32.443 -1.245 -5.268 -3.232 -0.158 C28 D9O 22 D9O C29 C22 C 0 1 N N N 14.809 -31.985 -0.325 -4.963 -1.957 -0.826 C29 D9O 23 D9O C30 C23 C 0 1 N N N 14.507 -32.769 0.692 -5.949 -1.135 -1.169 C30 D9O 24 D9O C31 C24 C 0 1 N N N 13.398 -32.438 1.690 -5.637 0.171 -1.854 C31 D9O 25 D9O C32 C25 C 0 1 N N N 13.056 -33.710 2.469 -5.310 1.233 -0.802 C32 D9O 26 D9O C33 C26 C 0 1 N N N 11.808 -33.562 3.338 -4.254 2.191 -1.357 C33 D9O 27 D9O C34 C27 C 0 1 N N R 10.752 -34.636 3.069 -4.574 3.619 -0.910 C34 D9O 28 D9O C35 C28 C 0 1 N N N 11.382 -36.019 3.217 -5.243 3.584 0.466 C35 D9O 29 D9O O01 O2 O 0 1 N N N 7.868 -33.815 2.905 -2.676 3.176 0.906 O01 D9O 30 D9O O09 O3 O 0 1 N N N 7.875 -26.675 1.278 3.321 1.194 0.655 O09 D9O 31 D9O O15 O4 O 0 1 N N N 9.586 -22.662 3.382 6.287 -0.124 -3.208 O15 D9O 32 D9O O16 O5 O 0 1 N N N 6.156 -25.705 2.351 5.197 0.313 1.422 O16 D9O 33 D9O O23 O6 O 0 1 N N N 16.044 -27.064 -0.822 -0.318 -4.249 -0.578 O23 D9O 34 D9O O26 O7 O 0 1 N N N 16.777 -29.890 -3.685 -2.367 -4.467 -1.192 O26 D9O 35 D9O O36 O8 O 0 1 N N N 9.703 -34.514 3.989 -3.366 4.377 -0.833 O36 D9O 36 D9O H1 H1 H 0 1 N N N 8.688 -25.711 3.904 4.368 -0.238 -1.470 H1 D9O 37 D9O H2 H2 H 0 1 N N N 9.080 -24.608 2.542 5.121 1.375 -1.445 H2 D9O 38 D9O H3 H3 H 0 1 N N N 6.641 -23.629 3.338 7.115 0.427 -0.317 H3 D9O 39 D9O H4 H4 H 0 1 N N N 7.319 -24.202 4.900 6.363 -1.186 -0.342 H4 D9O 40 D9O H5 H5 H 0 1 N N N 10.246 -26.225 -0.050 1.705 0.105 3.468 H5 D9O 41 D9O H6 H6 H 0 1 N N N 10.726 -29.086 0.847 2.437 -0.858 0.669 H6 D9O 42 D9O H7 H7 H 0 1 N N N 11.649 -27.940 -1.866 0.845 -2.131 3.088 H7 D9O 43 D9O H8 H8 H 0 1 N N N 13.373 -28.721 0.517 1.574 -3.092 0.287 H8 D9O 44 D9O H9 H9 H 0 1 N N N 14.168 -27.657 -2.232 1.085 -5.203 1.784 H9 D9O 45 D9O H10 H10 H 0 1 N N N 14.247 -29.447 -2.107 -0.038 -4.179 2.711 H10 D9O 46 D9O H11 H11 H 0 1 N N N 15.435 -28.705 0.254 -0.903 -5.748 0.718 H11 D9O 47 D9O H12 H12 H 0 1 N N N 17.104 -29.916 -0.581 -2.553 -4.548 1.845 H12 D9O 48 D9O H13 H13 H 0 1 N N N 17.462 -28.672 -1.826 -1.732 -2.988 1.602 H13 D9O 49 D9O H14 H14 H 0 1 N N N 15.070 -30.158 -2.549 -2.799 -2.623 -0.368 H14 D9O 50 D9O H15 H15 H 0 1 N N N 8.743 -20.943 4.493 8.452 -1.132 -3.356 H15 D9O 51 D9O H16 H16 H 0 1 N N N 8.410 -32.018 5.304 -0.786 4.890 -1.102 H16 D9O 52 D9O H17 H17 H 0 1 N N N 9.692 -31.277 2.648 -0.312 3.088 1.336 H17 D9O 53 D9O H18 H18 H 0 1 N N N 9.534 -29.731 5.392 1.586 4.774 -0.539 H18 D9O 54 D9O H19 H19 H 0 1 N N N 9.252 -27.720 4.184 3.336 3.816 0.817 H19 D9O 55 D9O H20 H20 H 0 1 N N N 7.933 -29.004 1.936 2.092 3.082 3.078 H20 D9O 56 D9O H21 H21 H 0 1 N N N 9.681 -29.297 1.642 0.924 2.270 2.008 H21 D9O 57 D9O H22 H22 H 0 1 N N N 9.511 -26.618 2.505 3.748 1.525 2.670 H22 D9O 58 D9O H23 H23 H 0 1 N N N 17.329 -32.146 -2.737 -4.506 -4.988 0.680 H23 D9O 59 D9O H24 H24 H 0 1 N N N 16.292 -33.459 -1.134 -6.293 -3.500 0.052 H24 D9O 60 D9O H25 H25 H 0 1 N N N 14.279 -31.060 -0.501 -3.938 -1.689 -1.037 H25 D9O 61 D9O H26 H26 H 0 1 N N N 15.067 -33.683 0.825 -6.974 -1.402 -0.957 H26 D9O 62 D9O H27 H27 H 0 1 N N N 13.744 -31.658 2.385 -4.780 0.038 -2.515 H27 D9O 63 D9O H28 H28 H 0 1 N N N 12.508 -32.081 1.152 -6.500 0.491 -2.437 H28 D9O 64 D9O H29 H29 H 0 1 N N N 12.888 -34.526 1.751 -6.213 1.791 -0.556 H29 D9O 65 D9O H30 H30 H 0 1 N N N 13.907 -33.963 3.118 -4.925 0.749 0.096 H30 D9O 66 D9O H31 H31 H 0 1 N N N 12.109 -33.625 4.394 -3.271 1.905 -0.983 H31 D9O 67 D9O H32 H32 H 0 1 N N N 11.361 -32.576 3.142 -4.256 2.143 -2.446 H32 D9O 68 D9O H33 H33 H 0 1 N N N 10.382 -34.521 2.040 -5.248 4.082 -1.630 H33 D9O 69 D9O H34 H34 H 0 1 N N N 10.623 -36.791 3.024 -4.655 2.960 1.140 H34 D9O 70 D9O H35 H35 H 0 1 N N N 12.205 -36.126 2.495 -5.303 4.595 0.866 H35 D9O 71 D9O H36 H36 H 0 1 N N N 11.772 -36.137 4.239 -6.247 3.170 0.371 H36 D9O 72 D9O H37 H37 H 0 1 N N N 16.868 -26.990 -0.355 0.486 -4.676 -0.902 H37 D9O 73 D9O H38 H38 H 0 1 N N N 16.560 -28.990 -3.897 -2.865 -4.353 -2.013 H38 D9O 74 # # 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 D9O O26 C25 SING N N 1 D9O C25 C27 SING N N 2 D9O C25 C24 SING N N 3 D9O C27 C28 DOUB N Z 4 D9O C21 C22 SING N N 5 D9O C21 C20 SING N N 6 D9O C24 C22 SING N N 7 D9O C28 C29 SING N N 8 D9O C19 C20 DOUB N E 9 D9O C19 C18 SING N N 10 D9O O23 C22 SING N N 11 D9O C29 C30 DOUB N E 12 D9O C18 C17 DOUB N E 13 D9O C17 C08 SING N N 14 D9O C30 C31 SING N N 15 D9O O09 C08 SING N N 16 D9O O09 C10 SING N N 17 D9O C08 C07 SING N N 18 D9O C31 C32 SING N N 19 D9O C07 C06 SING N N 20 D9O C10 O16 DOUB N N 21 D9O C10 C11 SING N N 22 D9O C32 C33 SING N N 23 D9O O01 C02 DOUB N N 24 D9O C34 C35 SING N N 25 D9O C34 C33 SING N N 26 D9O C34 O36 SING N N 27 D9O C11 C12 SING N N 28 D9O O15 C13 DOUB N N 29 D9O C04 C03 DOUB N E 30 D9O C04 C05 SING N N 31 D9O C06 C05 DOUB N Z 32 D9O C02 O36 SING N N 33 D9O C02 C03 SING N N 34 D9O C12 C13 SING N N 35 D9O C13 O14 SING N N 36 D9O C11 H1 SING N N 37 D9O C11 H2 SING N N 38 D9O C12 H3 SING N N 39 D9O C12 H4 SING N N 40 D9O C17 H5 SING N N 41 D9O C18 H6 SING N N 42 D9O C19 H7 SING N N 43 D9O C20 H8 SING N N 44 D9O C21 H9 SING N N 45 D9O C21 H10 SING N N 46 D9O C22 H11 SING N N 47 D9O C24 H12 SING N N 48 D9O C24 H13 SING N N 49 D9O C25 H14 SING N N 50 D9O O14 H15 SING N N 51 D9O C03 H16 SING N N 52 D9O C04 H17 SING N N 53 D9O C05 H18 SING N N 54 D9O C06 H19 SING N N 55 D9O C07 H20 SING N N 56 D9O C07 H21 SING N N 57 D9O C08 H22 SING N N 58 D9O C27 H23 SING N N 59 D9O C28 H24 SING N N 60 D9O C29 H25 SING N N 61 D9O C30 H26 SING N N 62 D9O C31 H27 SING N N 63 D9O C31 H28 SING N N 64 D9O C32 H29 SING N N 65 D9O C32 H30 SING N N 66 D9O C33 H31 SING N N 67 D9O C33 H32 SING N N 68 D9O C34 H33 SING N N 69 D9O C35 H34 SING N N 70 D9O C35 H35 SING N N 71 D9O C35 H36 SING N N 72 D9O O23 H37 SING N N 73 D9O O26 H38 SING N N 74 # # 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 D9O InChI InChI 1.03 "InChI=1S/C28H38O8/c1-22-13-7-3-2-4-8-14-23(29)21-24(30)15-9-5-10-16-25(36-28(34)20-19-26(31)32)17-11-6-12-18-27(33)35-22/h2,4-6,8-12,14,16,18,22-25,29-30H,3,7,13,15,17,19-21H2,1H3,(H,31,32)/b4-2+,9-5+,11-6-,14-8-,16-10+,18-12+/t22-,23+,24+,25-/m1/s1" D9O InChIKey InChI 1.03 QPJULYYJHQTWML-RJAZCIHLSA-N D9O 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](C/C=C\C=C\C(=O)O1)OC(=O)CCC(O)=O" D9O SMILES CACTVS 3.385 "C[CH]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C[CH](CC=CC=CC(=O)O1)OC(=O)CCC(O)=O" D9O 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)OC(=O)CCC(=O)O)O)O" D9O SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCCC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)OC(=O)CCC(=O)O)O)O" # _pdbx_chem_comp_identifier.comp_id D9O _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 "4-[[(3~{E},5~{Z},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-14,16-bis(oxidanyl)-2-oxidanylidene-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxidanylidene-butanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D9O "Create component" 2019-07-24 PDBJ D9O "Initial release" 2020-07-29 RCSB ##