data_AG8 # _chem_comp.id AG8 _chem_comp.name "S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H37 N O6 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 469.513 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AG8 _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 3PYA _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 AG8 C01 C01 C 0 1 N N N 24.461 21.175 12.480 3.769 -2.944 0.502 C01 AG8 1 AG8 C02 C02 C 0 1 N N N 23.575 21.634 11.360 2.382 -2.356 0.516 C02 AG8 2 AG8 C03 C03 C 0 1 N N N 22.259 21.663 11.589 1.366 -3.064 0.089 C03 AG8 3 AG8 C04 C04 C 0 1 N N N 21.292 22.103 10.528 -0.037 -2.536 0.240 C04 AG8 4 AG8 C05 C05 C 0 1 N N N 20.100 22.850 11.128 -0.457 -1.827 -1.050 C05 AG8 5 AG8 C06 C06 C 0 1 N N N 19.089 21.902 11.707 -1.860 -1.299 -0.899 C06 AG8 6 AG8 C07 C07 C 0 1 N N N 17.791 21.895 11.378 -2.093 -0.015 -1.013 C07 AG8 7 AG8 C08 C08 C 0 1 N N N 16.946 20.790 11.949 -3.510 0.499 -0.998 C08 AG8 8 AG8 C09 C09 C 0 1 N N N 15.531 21.247 12.290 -3.880 0.930 0.423 C09 AG8 9 AG8 C10 C10 C 0 1 N N N 14.692 20.010 12.437 -5.297 1.443 0.438 C10 AG8 10 AG8 C11 C11 C 0 1 N N N 14.365 19.493 13.634 -6.203 0.843 1.170 C11 AG8 11 AG8 C12 C12 C 0 1 N N N 13.538 18.245 13.692 -7.608 1.385 1.223 C12 AG8 12 AG8 C13 C13 C 0 1 N N N 14.480 17.038 13.725 -8.476 0.652 0.198 C13 AG8 13 AG8 C14 C14 C 0 1 N N N 13.696 15.771 13.414 -9.903 1.203 0.252 C14 AG8 14 AG8 N15 N15 N 0 1 N N N 14.541 14.597 13.411 -10.737 0.499 -0.733 N15 AG8 15 AG8 C16 C16 C 0 1 N N N 21.777 21.252 12.942 1.601 -4.406 -0.555 C16 AG8 16 AG8 C17 C17 C 0 1 N N N 17.333 22.592 10.136 -0.944 0.949 -1.161 C17 AG8 17 AG8 C18 C18 C 0 1 N N N 14.820 20.138 14.908 -5.840 -0.389 1.958 C18 AG8 18 AG8 C19 C19 C 0 1 N N N 15.290 14.521 14.638 -10.894 -0.916 -0.373 C19 AG8 19 AG8 C20 C20 C 0 1 N N N 15.441 14.628 12.287 -12.044 1.154 -0.879 C20 AG8 20 AG8 S21 S21 S 0 1 N N N 25.936 22.218 12.654 4.812 -2.003 -0.646 S21 AG8 21 AG8 P22 P22 P 0 1 N N N 25.953 23.803 14.056 5.206 -0.215 0.423 P22 AG8 22 AG8 O23 O23 O 0 1 N N N 24.872 24.915 13.604 6.137 0.750 -0.469 O23 AG8 23 AG8 P24 P24 P 0 1 N N N 25.351 26.411 13.219 6.774 2.210 -0.242 P24 AG8 24 AG8 O25 O25 O 0 1 N N N 26.434 26.331 12.211 8.096 2.083 0.668 O25 AG8 25 AG8 O26 O26 O 0 1 N N N 27.314 24.410 14.064 5.964 -0.569 1.799 O26 AG8 26 AG8 O27 O27 O 0 1 N N N 25.626 23.303 15.409 3.930 0.471 0.724 O27 AG8 27 AG8 O28 O28 O 0 1 N N N 24.195 27.157 12.644 7.163 2.853 -1.666 O28 AG8 28 AG8 O29 O29 O 0 1 N N N 25.853 27.119 14.418 5.788 3.079 0.438 O29 AG8 29 AG8 H01 H01 H 0 1 N N N 23.889 21.216 13.419 4.196 -2.894 1.504 H01 AG8 30 AG8 H01A H01A H 0 0 N N N 24.783 20.144 12.273 3.720 -3.984 0.179 H01A AG8 31 AG8 H02 H02 H 0 1 N N N 23.985 21.930 10.406 2.225 -1.351 0.880 H02 AG8 32 AG8 H04 H04 H 0 1 N N N 21.814 22.773 9.829 -0.718 -3.364 0.437 H04 AG8 33 AG8 H04A H04A H 0 0 N N N 20.922 21.214 9.996 -0.073 -1.830 1.070 H04A AG8 34 AG8 H05 H05 H 0 1 N N N 20.463 23.512 11.928 0.223 -0.999 -1.247 H05 AG8 35 AG8 H05A H05A H 0 0 N N N 19.618 23.442 10.336 -0.422 -2.533 -1.880 H05A AG8 36 AG8 H06 H06 H 0 1 N N N 19.430 21.181 12.435 -2.674 -1.979 -0.696 H06 AG8 37 AG8 H08 H08 H 0 1 N N N 16.880 19.983 11.205 -3.594 1.352 -1.670 H08 AG8 38 AG8 H08A H08A H 0 0 N N N 17.425 20.427 12.870 -4.186 -0.291 -1.326 H08A AG8 39 AG8 H09 H09 H 0 1 N N N 15.531 21.821 13.228 -3.796 0.076 1.095 H09 AG8 40 AG8 H09A H09A H 0 0 N N N 15.132 21.885 11.487 -3.204 1.719 0.751 H09A AG8 41 AG8 H10 H10 H 0 1 N N N 14.337 19.516 11.545 -5.565 2.306 -0.153 H10 AG8 42 AG8 H12 H12 H 0 1 N N N 12.913 18.254 14.597 -8.019 1.233 2.221 H12 AG8 43 AG8 H12A H12A H 0 0 N N N 12.889 18.187 12.806 -7.596 2.451 0.993 H12A AG8 44 AG8 H13 H13 H 0 1 N N N 15.273 17.172 12.974 -8.066 0.804 -0.801 H13 AG8 45 AG8 H13A H13A H 0 0 N N N 14.931 16.953 14.724 -8.489 -0.413 0.427 H13A AG8 46 AG8 H14 H14 H 0 1 N N N 12.918 15.642 14.181 -10.314 1.051 1.250 H14 AG8 47 AG8 H14A H14A H 0 0 N N N 13.238 15.877 12.420 -9.891 2.268 0.022 H14A AG8 48 AG8 H16 H16 H 0 1 N N N 20.680 21.327 12.980 1.687 -5.169 0.219 H16 AG8 49 AG8 H16A H16A H 0 0 N N N 22.080 20.213 13.139 0.764 -4.646 -1.210 H16A AG8 50 AG8 H16B H16B H 0 0 N N N 22.216 21.913 13.704 2.521 -4.374 -1.138 H16B AG8 51 AG8 H17 H17 H 0 1 N N N 16.244 22.479 10.032 -0.662 1.020 -2.211 H17 AG8 52 AG8 H17A H17A H 0 0 N N N 17.586 23.660 10.201 -1.245 1.932 -0.799 H17A AG8 53 AG8 H17B H17B H 0 0 N N N 17.832 22.149 9.262 -0.094 0.592 -0.580 H17B AG8 54 AG8 H18 H18 H 0 1 N N N 14.446 19.560 15.766 -5.403 -0.094 2.912 H18 AG8 55 AG8 H18A H18A H 0 0 N N N 15.919 20.163 14.934 -6.737 -0.983 2.137 H18A AG8 56 AG8 H18B H18B H 0 0 N N N 14.428 21.165 14.959 -5.119 -0.981 1.395 H18B AG8 57 AG8 H19 H19 H 0 1 N N N 15.928 13.625 14.624 -11.369 -0.992 0.605 H19 AG8 58 AG8 H19A H19A H 0 0 N N N 15.919 15.418 14.739 -11.516 -1.413 -1.118 H19A AG8 59 AG8 H19B H19B H 0 0 N N N 14.595 14.462 15.489 -9.915 -1.394 -0.340 H19B AG8 60 AG8 H20 H20 H 0 1 N N N 16.075 13.729 12.300 -11.900 2.181 -1.214 H20 AG8 61 AG8 H20A H20A H 0 0 N N N 14.860 14.653 11.353 -12.641 0.613 -1.613 H20A AG8 62 AG8 H20B H20B H 0 0 N N N 16.075 15.525 12.350 -12.560 1.153 0.081 H20B AG8 63 AG8 H35 H35 H 0 1 N N N 27.215 26.751 12.551 8.787 1.527 0.283 H35 AG8 64 AG8 H36 H36 H 0 1 N N N 27.684 24.347 14.937 6.810 -1.021 1.677 H36 AG8 65 AG8 H37 H37 H 0 1 N N N 24.024 27.930 13.169 7.554 3.736 -1.606 H37 AG8 66 # 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 AG8 C01 C02 SING N N 1 AG8 C01 S21 SING N N 2 AG8 C01 H01 SING N N 3 AG8 C01 H01A SING N N 4 AG8 C02 C03 DOUB N E 5 AG8 C02 H02 SING N N 6 AG8 C03 C04 SING N N 7 AG8 C03 C16 SING N N 8 AG8 C04 C05 SING N N 9 AG8 C04 H04 SING N N 10 AG8 C04 H04A SING N N 11 AG8 C05 C06 SING N N 12 AG8 C05 H05 SING N N 13 AG8 C05 H05A SING N N 14 AG8 C06 C07 DOUB N E 15 AG8 C06 H06 SING N N 16 AG8 C07 C08 SING N N 17 AG8 C07 C17 SING N N 18 AG8 C08 C09 SING N N 19 AG8 C08 H08 SING N N 20 AG8 C08 H08A SING N N 21 AG8 C09 C10 SING N N 22 AG8 C09 H09 SING N N 23 AG8 C09 H09A SING N N 24 AG8 C10 C11 DOUB N E 25 AG8 C10 H10 SING N N 26 AG8 C11 C12 SING N N 27 AG8 C11 C18 SING N N 28 AG8 C12 C13 SING N N 29 AG8 C12 H12 SING N N 30 AG8 C12 H12A SING N N 31 AG8 C13 C14 SING N N 32 AG8 C13 H13 SING N N 33 AG8 C13 H13A SING N N 34 AG8 C14 N15 SING N N 35 AG8 C14 H14 SING N N 36 AG8 C14 H14A SING N N 37 AG8 N15 C19 SING N N 38 AG8 N15 C20 SING N N 39 AG8 C16 H16 SING N N 40 AG8 C16 H16A SING N N 41 AG8 C16 H16B SING N N 42 AG8 C17 H17 SING N N 43 AG8 C17 H17A SING N N 44 AG8 C17 H17B SING N N 45 AG8 C18 H18 SING N N 46 AG8 C18 H18A SING N N 47 AG8 C18 H18B SING N N 48 AG8 C19 H19 SING N N 49 AG8 C19 H19A SING N N 50 AG8 C19 H19B SING N N 51 AG8 C20 H20 SING N N 52 AG8 C20 H20A SING N N 53 AG8 C20 H20B SING N N 54 AG8 S21 P22 SING N N 55 AG8 P22 O23 SING N N 56 AG8 P22 O26 SING N N 57 AG8 P22 O27 DOUB N N 58 AG8 O23 P24 SING N N 59 AG8 P24 O25 SING N N 60 AG8 P24 O28 SING N N 61 AG8 P24 O29 DOUB N N 62 AG8 O25 H35 SING N N 63 AG8 O26 H36 SING N N 64 AG8 O28 H37 SING N N 65 # 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 AG8 SMILES ACDLabs 12.01 "O=P(O)(OP(=O)(O)SC/C=C(/CC\C=C(/C)CC\C=C(/C)CCCN(C)C)C)O" AG8 SMILES_CANONICAL CACTVS 3.370 "CN(C)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CS[P](O)(=O)O[P](O)(O)=O" AG8 SMILES CACTVS 3.370 "CN(C)CCCC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O" AG8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C/C(=C\CC/C(=C/CC/C(=C/CS[P@@](=O)(O)OP(=O)(O)O)/C)/C)/CCCN(C)C" AG8 SMILES "OpenEye OEToolkits" 1.7.0 "CC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)CCCN(C)C" AG8 InChI InChI 1.03 "InChI=1S/C19H37NO6P2S/c1-17(9-6-11-18(2)13-8-15-20(4)5)10-7-12-19(3)14-16-29-28(24,25)26-27(21,22)23/h10-11,14H,6-9,12-13,15-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b17-10+,18-11+,19-14+" AG8 InChIKey InChI 1.03 WNRLOKILDUQQLN-WNWLUAIZSA-N # 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 AG8 "SYSTEMATIC NAME" ACDLabs 12.01 "S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate" AG8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyl-tetradeca-2,6,10-trienyl]sulfanyl-phosphonooxy-phosphinic 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 AG8 "Create component" 2010-12-21 RCSB AG8 "Modify descriptor" 2011-06-04 RCSB #