data_C0X # _chem_comp.id C0X _chem_comp.name "(2S)-3-dimethoxyphosphoryloxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H35 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-04 _chem_comp.pdbx_modified_date 2019-04-12 _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 418.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C0X _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 6J8W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 C0X C15 C1 C 0 1 N N N -31.803 -23.954 15.621 -0.911 2.390 -0.438 C15 C0X 1 C0X C17 C2 C 0 1 N N S -31.131 -25.575 13.874 -3.225 1.767 -0.453 C17 C0X 2 C0X C14 C3 C 0 1 N N N -31.134 -22.639 15.118 0.479 1.823 -0.303 C14 C0X 3 C0X C13 C4 C 0 1 N N N -38.607 -19.619 17.593 6.867 -2.714 1.736 C13 C0X 4 C0X C12 C5 C 0 1 N N N -37.024 -20.060 19.624 9.291 -3.385 1.039 C12 C0X 5 C0X C1 C6 C 0 1 N N N -29.730 -22.548 17.195 1.028 3.747 1.096 C01 C0X 6 C0X C2 C7 C 0 1 N N N -30.197 -22.009 15.842 1.360 2.422 0.460 C02 C0X 7 C0X C4 C8 C 0 1 N N N -29.899 -19.469 16.131 3.721 2.351 -0.292 C04 C0X 8 C0X C6 C9 C 0 1 N N N -32.261 -19.567 17.237 5.699 1.127 -1.036 C06 C0X 9 C0X C7 C10 C 0 1 N N N -31.809 -20.131 18.586 5.155 1.213 -2.439 C07 C0X 10 C0X C8 C11 C 0 1 N N N -33.738 -19.262 16.896 6.970 0.364 -0.767 C08 C0X 11 C0X C9 C12 C 0 1 N N N -34.727 -19.592 18.016 6.645 -1.118 -0.575 C09 C0X 12 C0X C24 C13 C 0 1 N N N -28.460 -27.005 11.091 -7.216 -0.990 0.532 C24 C0X 13 C0X O23 O1 O 0 1 N N N -29.549 -27.512 11.842 -6.477 -1.521 -0.570 O23 C0X 14 C0X O28 O2 O 0 1 N N N -28.894 -24.568 13.693 -3.056 1.991 1.886 O28 C0X 15 C0X C3 C14 C 0 1 N N N -29.577 -20.701 15.259 2.704 1.786 0.701 C03 C0X 16 C0X C5 C15 C 0 1 N N N -31.446 -19.289 16.182 5.066 1.715 -0.051 C05 C0X 17 C0X C10 C16 C 0 1 N N N -36.160 -19.490 17.396 7.916 -1.881 -0.305 C10 C0X 18 C0X C11 C17 C 0 1 N N N -37.209 -19.698 18.163 8.020 -2.623 0.769 C11 C0X 19 C0X O16 O3 O 0 1 N N N -32.121 -24.759 14.506 -1.868 1.334 -0.338 O16 C0X 20 C0X C18 C18 C 0 1 N N N -31.403 -25.207 12.403 -4.067 0.647 -1.068 C18 C0X 21 C0X O19 O4 O 0 1 N N N -32.078 -26.319 11.879 -4.101 -0.468 -0.175 O19 C0X 22 C0X P20 P1 P 0 1 N N N -31.130 -27.546 11.266 -4.898 -1.828 -0.500 P20 C0X 23 C0X O21 O5 O 0 1 N N N -31.987 -28.961 11.632 -4.612 -2.909 0.659 O21 C0X 24 C0X C22 C19 C 0 1 N N N -33.218 -28.975 12.337 -5.094 -4.253 0.605 C22 C0X 25 C0X O25 O6 O 0 1 N N N -31.054 -27.285 9.824 -4.443 -2.368 -1.801 O25 C0X 26 C0X C26 C20 C 0 1 N N N -29.637 -25.408 14.267 -3.762 2.107 0.913 C26 C0X 27 C0X O27 O7 O 0 1 N N N -29.116 -26.141 15.157 -5.026 2.539 1.049 O27 C0X 28 C0X H1 H1 H 0 1 N N N -32.721 -23.712 16.176 -1.086 3.116 0.356 H1 C0X 29 C0X H2 H2 H 0 1 N N N -31.107 -24.494 16.280 -1.011 2.880 -1.406 H2 C0X 30 C0X H3 H3 H 0 1 N N N -31.395 -26.634 14.010 -3.272 2.649 -1.092 H3 C0X 31 C0X H4 H4 H 0 1 N N N -31.432 -22.226 14.165 0.749 0.923 -0.835 H4 C0X 32 C0X H5 H5 H 0 1 N N N -39.340 -19.822 18.388 5.993 -3.114 1.222 H5 C0X 33 C0X H6 H6 H 0 1 N N N -38.780 -18.613 17.184 7.137 -3.372 2.562 H6 C0X 34 C0X H7 H7 H 0 1 N N N -38.719 -20.365 16.792 6.638 -1.721 2.123 H7 C0X 35 C0X H8 H8 H 0 1 N N N -38.008 -20.193 20.097 9.226 -4.374 0.584 H8 C0X 36 C0X H9 H9 H 0 1 N N N -36.451 -20.996 19.700 10.136 -2.845 0.613 H9 C0X 37 C0X H10 H10 H 0 1 N N N -36.478 -19.253 20.135 9.432 -3.489 2.115 H10 C0X 38 C0X H11 H11 H 0 1 N N N -28.962 -21.879 17.611 0.486 3.579 2.027 H11 C0X 39 C0X H12 H12 H 0 1 N N N -30.585 -22.598 17.885 1.949 4.291 1.305 H12 C0X 40 C0X H13 H13 H 0 1 N N N -29.307 -23.555 17.062 0.408 4.332 0.416 H13 C0X 41 C0X H14 H14 H 0 1 N N N -29.510 -19.623 17.148 3.394 2.135 -1.310 H14 C0X 42 C0X H15 H15 H 0 1 N N N -29.436 -18.573 15.693 3.800 3.430 -0.158 H15 C0X 43 C0X H16 H16 H 0 1 N N N -32.682 -20.253 19.244 4.413 0.429 -2.590 H16 C0X 44 C0X H17 H17 H 0 1 N N N -31.326 -21.107 18.432 4.689 2.187 -2.589 H17 C0X 45 C0X H18 H18 H 0 1 N N N -31.093 -19.438 19.052 5.969 1.086 -3.153 H18 C0X 46 C0X H19 H19 H 0 1 N N N -33.824 -18.190 16.666 7.650 0.481 -1.611 H19 C0X 47 C0X H20 H20 H 0 1 N N N -34.015 -19.850 16.009 7.442 0.753 0.136 H20 C0X 48 C0X H21 H21 H 0 1 N N N -34.548 -20.610 18.392 5.965 -1.235 0.269 H21 C0X 49 C0X H22 H22 H 0 1 N N N -34.619 -18.873 18.841 6.173 -1.506 -1.477 H22 C0X 50 C0X H23 H23 H 0 1 N N N -27.535 -27.092 11.681 -7.148 -1.674 1.378 H23 C0X 51 C0X H24 H24 H 0 1 N N N -28.357 -27.582 10.160 -6.802 -0.022 0.814 H24 C0X 52 C0X H25 H25 H 0 1 N N N -28.643 -25.948 10.849 -8.260 -0.870 0.245 H25 C0X 53 C0X H26 H26 H 0 1 N N N -28.485 -20.820 15.203 3.031 2.002 1.718 H26 C0X 54 C0X H27 H27 H 0 1 N N N -29.981 -20.536 14.249 2.625 0.707 0.566 H27 C0X 55 C0X H28 H28 H 0 1 N N N -31.920 -18.905 15.291 5.508 1.744 0.934 H28 C0X 56 C0X H29 H29 H 0 1 N N N -36.287 -19.252 16.350 8.742 -1.815 -0.998 H29 C0X 57 C0X H30 H30 H 0 1 N N N -30.459 -25.036 11.864 -5.082 1.007 -1.238 H30 C0X 58 C0X H31 H31 H 0 1 N N N -32.030 -24.306 12.338 -3.626 0.340 -2.016 H31 C0X 59 C0X H32 H32 H 0 1 N N N -33.567 -30.012 12.445 -6.182 -4.247 0.556 H32 C0X 60 C0X H33 H33 H 0 1 N N N -33.075 -28.531 13.333 -4.692 -4.748 -0.279 H33 C0X 61 C0X H34 H34 H 0 1 N N N -33.966 -28.393 11.780 -4.773 -4.789 1.499 H34 C0X 62 C0X H35 H35 H 0 1 N N N -28.196 -25.922 15.249 -5.325 2.745 1.945 H35 C0X 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 C0X O25 P20 DOUB N N 1 C0X C24 O23 SING N N 2 C0X P20 O21 SING N N 3 C0X P20 O23 SING N N 4 C0X P20 O19 SING N N 5 C0X O21 C22 SING N N 6 C0X O19 C18 SING N N 7 C0X C18 C17 SING N N 8 C0X O28 C26 DOUB N N 9 C0X C17 C26 SING N N 10 C0X C17 O16 SING N N 11 C0X C26 O27 SING N N 12 C0X O16 C15 SING N N 13 C0X C14 C15 SING N N 14 C0X C14 C2 DOUB N E 15 C0X C3 C2 SING N N 16 C0X C3 C4 SING N N 17 C0X C2 C1 SING N N 18 C0X C4 C5 SING N N 19 C0X C5 C6 DOUB N E 20 C0X C8 C6 SING N N 21 C0X C8 C9 SING N N 22 C0X C6 C7 SING N N 23 C0X C10 C9 SING N N 24 C0X C10 C11 DOUB N N 25 C0X C13 C11 SING N N 26 C0X C11 C12 SING N N 27 C0X C15 H1 SING N N 28 C0X C15 H2 SING N N 29 C0X C17 H3 SING N N 30 C0X C14 H4 SING N N 31 C0X C13 H5 SING N N 32 C0X C13 H6 SING N N 33 C0X C13 H7 SING N N 34 C0X C12 H8 SING N N 35 C0X C12 H9 SING N N 36 C0X C12 H10 SING N N 37 C0X C1 H11 SING N N 38 C0X C1 H12 SING N N 39 C0X C1 H13 SING N N 40 C0X C4 H14 SING N N 41 C0X C4 H15 SING N N 42 C0X C7 H16 SING N N 43 C0X C7 H17 SING N N 44 C0X C7 H18 SING N N 45 C0X C8 H19 SING N N 46 C0X C8 H20 SING N N 47 C0X C9 H21 SING N N 48 C0X C9 H22 SING N N 49 C0X C24 H23 SING N N 50 C0X C24 H24 SING N N 51 C0X C24 H25 SING N N 52 C0X C3 H26 SING N N 53 C0X C3 H27 SING N N 54 C0X C5 H28 SING N N 55 C0X C10 H29 SING N N 56 C0X C18 H30 SING N N 57 C0X C18 H31 SING N N 58 C0X C22 H32 SING N N 59 C0X C22 H33 SING N N 60 C0X C22 H34 SING N N 61 C0X O27 H35 SING N N 62 # # 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 C0X InChI InChI 1.03 "InChI=1S/C20H35O7P/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-26-19(20(21)22)15-27-28(23,24-5)25-6/h9,11,13,19H,7-8,10,12,14-15H2,1-6H3,(H,21,22)/b17-11+,18-13+/t19-/m0/s1" C0X InChIKey InChI 1.03 SUINKCORNPNGEZ-JWRVAHHXSA-N C0X SMILES_CANONICAL CACTVS 3.385 "CO[P](=O)(OC)OC[C@H](OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=O" C0X SMILES CACTVS 3.385 "CO[P](=O)(OC)OC[CH](OCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=O" C0X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=CCC/C(=C/CC/C(=C/CO[C@@H](COP(=O)(OC)OC)C(=O)O)/C)/C)C" C0X SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CCCC(=CCCC(=CCOC(COP(=O)(OC)OC)C(=O)O)C)C)C" # _pdbx_chem_comp_identifier.comp_id C0X _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-3-dimethoxyphosphoryloxy-2-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic 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 C0X "Create component" 2019-04-04 PDBJ C0X "Initial release" 2019-04-17 RCSB ##