data_PKS # _chem_comp.id PKS _chem_comp.name "2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3-methylpyridin-4-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H35 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-15 _chem_comp.pdbx_modified_date 2020-03-06 _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 385.540 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PKS _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 6U0S _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 PKS CBB C1 C 0 1 N N N 56.003 -35.355 -32.854 -6.171 -0.910 -1.681 CBB PKS 1 PKS CAA C2 C 0 1 Y N N 47.303 -27.317 -27.800 6.623 1.677 0.328 CAA PKS 2 PKS CAB C3 C 0 1 Y N N 46.135 -27.944 -27.420 7.297 0.526 0.719 CAB PKS 3 PKS CAC C4 C 0 1 Y N N 45.881 -29.218 -27.969 6.742 -0.711 0.430 CAC PKS 4 PKS CAE C5 C 0 1 Y N N 47.920 -29.164 -29.194 4.915 0.273 -0.585 CAE PKS 5 PKS CAF C6 C 0 1 Y N N 48.198 -27.878 -28.665 5.406 1.538 -0.338 CAF PKS 6 PKS OBA O1 O 0 1 N N N 57.906 -33.398 -33.878 -5.908 0.280 1.873 OBA PKS 7 PKS CAV C7 C 0 1 N N R 56.697 -32.909 -33.324 -6.499 -0.340 0.729 CAV PKS 8 PKS CAW C8 C 0 1 N N N 55.605 -32.541 -34.393 -7.789 0.360 0.388 CAW PKS 9 PKS CAX C9 C 0 1 N N N 55.538 -33.150 -35.593 -8.902 -0.325 0.296 CAX PKS 10 PKS CAY C10 C 0 1 N N N 54.460 -32.768 -36.645 -10.192 0.375 -0.045 CAY PKS 11 PKS CAZ C11 C 0 1 N N N 54.571 -31.444 -34.078 -7.799 1.849 0.153 CAZ PKS 12 PKS CAU C12 C 0 1 N N R 56.297 -33.961 -32.269 -5.538 -0.245 -0.457 CAU PKS 13 PKS CAS C13 C 0 1 N N N 55.049 -33.520 -31.565 -4.248 -0.945 -0.116 CAS PKS 14 PKS CAR C14 C 0 1 N N N 55.116 -32.879 -30.364 -3.100 -0.276 -0.147 CAR PKS 15 PKS CAT C15 C 0 1 N N N 56.427 -32.587 -29.598 -3.066 1.138 -0.667 CAT PKS 16 PKS CAQ C16 C 0 1 N N N 53.745 -32.530 -29.780 -1.863 -0.916 0.327 CAQ PKS 17 PKS CAP C17 C 0 1 N N N 53.563 -31.454 -29.024 -0.716 -0.247 0.297 CAP PKS 18 PKS CAN C18 C 0 1 N N N 52.108 -31.358 -28.580 0.552 -0.902 0.782 CAN PKS 19 PKS CAM C19 C 0 1 N N N 51.269 -30.633 -29.636 1.596 -0.842 -0.303 CAM PKS 20 PKS CAO C20 C 0 1 N N N 51.891 -29.971 -30.889 1.630 -1.900 -1.375 CAO PKS 21 PKS CAL C21 C 0 1 N N N 49.913 -30.632 -29.345 2.473 0.131 -0.315 CAL PKS 22 PKS CAK C22 C 0 1 N N N 48.832 -29.960 -30.210 3.604 0.114 -1.311 CAK PKS 23 PKS CAJ C23 C 0 1 N N N 49.424 -27.043 -28.974 4.630 2.755 -0.772 CAJ PKS 24 PKS NAD N1 N 0 1 Y N N 46.762 -29.799 -28.836 5.587 -0.800 -0.210 NAD PKS 25 PKS OAH O2 O 0 1 N N N 44.721 -29.968 -27.677 7.390 -1.842 0.806 OAH PKS 26 PKS CAI C24 C 0 1 N N N 43.655 -29.231 -27.086 6.767 -3.086 0.479 CAI PKS 27 PKS OAG O3 O 0 1 N N N 47.619 -26.051 -27.307 7.134 2.906 0.593 OAG PKS 28 PKS H1 H1 H 0 1 N N N 55.727 -36.043 -32.042 -5.486 -0.841 -2.526 H1 PKS 29 PKS H2 H2 H 0 1 N N N 55.173 -35.284 -33.572 -6.374 -1.958 -1.461 H2 PKS 30 PKS H3 H3 H 0 1 N N N 56.899 -35.734 -33.367 -7.104 -0.403 -1.928 H3 PKS 31 PKS H4 H4 H 0 1 N N N 45.445 -27.479 -26.732 8.240 0.595 1.241 H4 PKS 32 PKS H5 H5 H 0 1 N N N 58.517 -33.599 -33.179 -5.700 1.217 1.748 H5 PKS 33 PKS H6 H6 H 0 1 N N N 56.920 -31.981 -32.776 -6.702 -1.388 0.949 H6 PKS 34 PKS H7 H7 H 0 1 N N N 56.253 -33.924 -35.830 -8.895 -1.392 0.464 H7 PKS 35 PKS H8 H8 H 0 1 N N N 54.590 -33.387 -37.545 -11.003 -0.352 -0.077 H8 PKS 36 PKS H9 H9 H 0 1 N N N 53.459 -32.940 -36.223 -10.408 1.128 0.713 H9 PKS 37 PKS H10 H10 H 0 1 N N N 54.568 -31.706 -36.911 -10.098 0.857 -1.018 H10 PKS 38 PKS H11 H11 H 0 1 N N N 54.754 -31.045 -33.069 -7.622 2.051 -0.903 H11 PKS 39 PKS H12 H12 H 0 1 N N N 54.662 -30.632 -34.815 -8.767 2.256 0.444 H12 PKS 40 PKS H13 H13 H 0 1 N N N 53.558 -31.871 -34.125 -7.015 2.316 0.749 H13 PKS 41 PKS H14 H14 H 0 1 N N N 57.113 -34.052 -31.536 -5.335 0.803 -0.677 H14 PKS 42 PKS H15 H15 H 0 1 N N N 54.086 -33.712 -32.015 -4.256 -1.991 0.154 H15 PKS 43 PKS H16 H16 H 0 1 N N N 56.195 -32.060 -28.660 -3.326 1.827 0.137 H16 PKS 44 PKS H17 H17 H 0 1 N N N 56.937 -33.535 -29.370 -2.065 1.366 -1.032 H17 PKS 45 PKS H18 H18 H 0 1 N N N 57.082 -31.958 -30.219 -3.783 1.243 -1.481 H18 PKS 46 PKS H19 H19 H 0 1 N N N 52.904 -33.175 -29.988 -1.888 -1.929 0.700 H19 PKS 47 PKS H21 H21 H 0 1 N N N 54.336 -30.747 -28.761 -0.691 0.767 -0.076 H21 PKS 48 PKS H23 H23 H 0 1 N N N 52.055 -30.802 -27.632 0.916 -0.378 1.666 H23 PKS 49 PKS H24 H24 H 0 1 N N N 51.707 -32.372 -28.433 0.349 -1.943 1.034 H24 PKS 50 PKS H25 H25 H 0 1 N N N 52.981 -30.117 -30.878 2.335 -2.682 -1.092 H25 PKS 51 PKS H26 H26 H 0 1 N N N 51.469 -30.431 -31.794 0.636 -2.332 -1.491 H26 PKS 52 PKS H27 H27 H 0 1 N N N 51.665 -28.894 -30.885 1.944 -1.453 -2.318 H27 PKS 53 PKS H28 H28 H 0 1 N N N 49.593 -31.139 -28.447 2.386 0.945 0.390 H28 PKS 54 PKS H29 H29 H 0 1 N N N 49.291 -29.273 -30.936 3.478 0.934 -2.018 H29 PKS 55 PKS H30 H30 H 0 1 N N N 48.241 -30.718 -30.746 3.600 -0.834 -1.849 H30 PKS 56 PKS H31 H31 H 0 1 N N N 49.223 -26.405 -29.847 3.920 3.030 0.008 H31 PKS 57 PKS H32 H32 H 0 1 N N N 49.666 -26.412 -28.106 5.319 3.582 -0.944 H32 PKS 58 PKS H33 H33 H 0 1 N N N 50.274 -27.706 -29.193 4.091 2.533 -1.693 H33 PKS 59 PKS H34 H34 H 0 1 N N N 42.804 -29.902 -26.899 5.787 -3.138 0.954 H34 PKS 60 PKS H35 H35 H 0 1 N N N 43.994 -28.795 -26.135 6.650 -3.161 -0.602 H35 PKS 61 PKS H36 H36 H 0 1 N N N 43.344 -28.426 -27.768 7.387 -3.908 0.836 H36 PKS 62 PKS H37 H37 H 0 1 N N N 46.932 -25.759 -26.719 7.710 3.251 -0.103 H37 PKS 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 PKS CAY CAX SING N N 1 PKS CAX CAW DOUB N E 2 PKS CAW CAZ SING N N 3 PKS CAW CAV SING N N 4 PKS OBA CAV SING N N 5 PKS CAV CAU SING N N 6 PKS CBB CAU SING N N 7 PKS CAU CAS SING N N 8 PKS CAS CAR DOUB N E 9 PKS CAO CAM SING N N 10 PKS CAR CAQ SING N N 11 PKS CAR CAT SING N N 12 PKS CAK CAL SING N N 13 PKS CAK CAE SING N N 14 PKS CAQ CAP DOUB N E 15 PKS CAM CAL DOUB N E 16 PKS CAM CAN SING N N 17 PKS CAE NAD DOUB Y N 18 PKS CAE CAF SING Y N 19 PKS CAP CAN SING N N 20 PKS CAJ CAF SING N N 21 PKS NAD CAC SING Y N 22 PKS CAF CAA DOUB Y N 23 PKS CAC OAH SING N N 24 PKS CAC CAB DOUB Y N 25 PKS CAA CAB SING Y N 26 PKS CAA OAG SING N N 27 PKS OAH CAI SING N N 28 PKS CBB H1 SING N N 29 PKS CBB H2 SING N N 30 PKS CBB H3 SING N N 31 PKS CAB H4 SING N N 32 PKS OBA H5 SING N N 33 PKS CAV H6 SING N N 34 PKS CAX H7 SING N N 35 PKS CAY H8 SING N N 36 PKS CAY H9 SING N N 37 PKS CAY H10 SING N N 38 PKS CAZ H11 SING N N 39 PKS CAZ H12 SING N N 40 PKS CAZ H13 SING N N 41 PKS CAU H14 SING N N 42 PKS CAS H15 SING N N 43 PKS CAT H16 SING N N 44 PKS CAT H17 SING N N 45 PKS CAT H18 SING N N 46 PKS CAQ H19 SING N N 47 PKS CAP H21 SING N N 48 PKS CAN H23 SING N N 49 PKS CAN H24 SING N N 50 PKS CAO H25 SING N N 51 PKS CAO H26 SING N N 52 PKS CAO H27 SING N N 53 PKS CAL H28 SING N N 54 PKS CAK H29 SING N N 55 PKS CAK H30 SING N N 56 PKS CAJ H31 SING N N 57 PKS CAJ H32 SING N N 58 PKS CAJ H33 SING N N 59 PKS CAI H34 SING N N 60 PKS CAI H35 SING N N 61 PKS CAI H36 SING N N 62 PKS OAG H37 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 PKS SMILES ACDLabs 12.01 "CC(C(O)C(C)=[C@H]C)\C=C(\C=C\CC(=[C@H]Cc1nc(cc(O)c1C)OC)C)C" PKS InChI InChI 1.03 "InChI=1S/C24H35NO3/c1-8-18(4)24(27)19(5)14-17(3)11-9-10-16(2)12-13-21-20(6)22(26)15-23(25-21)28-7/h8-9,11-12,14-15,19,24,27H,10,13H2,1-7H3,(H,25,26)/b11-9+,16-12+,17-14+,18-8+/t19-,24+/m1/s1" PKS InChIKey InChI 1.03 RESCEXRHBPSAAM-HWMDAMIQSA-N PKS SMILES_CANONICAL CACTVS 3.385 "COc1cc(O)c(C)c(C/C=C(C)/C/C=C/C(C)=C/[C@@H](C)[C@@H](O)/C(C)=C/C)n1" PKS SMILES CACTVS 3.385 "COc1cc(O)c(C)c(CC=C(C)CC=CC(C)=C[CH](C)[CH](O)C(C)=CC)n1" PKS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/Cc1c(c(cc(n1)OC)O)C)/C)O" PKS SMILES "OpenEye OEToolkits" 2.0.7 "CC=C(C)C(C(C)C=C(C)C=CCC(=CCc1c(c(cc(n1)OC)O)C)C)O" # # 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 PKS "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3-methylpyridin-4-ol" PKS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-methoxy-3-methyl-2-[(2~{E},5~{E},7~{E},9~{R},10~{R},11~{E})-3,7,9,11-tetramethyl-10-oxidanyl-trideca-2,5,7,11-tetraenyl]pyridin-4-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PKS "Create component" 2019-08-15 RCSB PKS "Modify formula" 2020-02-19 RCSB PKS "Initial release" 2020-03-11 RCSB ##