data_DKN # _chem_comp.id DKN _chem_comp.name "Disorazole Z" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H46 N2 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-23 _chem_comp.pdbx_modified_date 2018-05-25 _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 746.799 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DKN _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 6FJM _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 DKN CAB C1 C 0 1 Y N N 23.061 -28.255 -46.289 -4.577 -4.752 0.474 CAB DKN 1 DKN CAC C2 C 0 1 Y N N 22.338 -28.794 -45.270 -4.083 -3.489 0.565 CAC DKN 2 DKN CAE C3 C 0 1 Y N N 24.084 -28.005 -44.419 -2.414 -4.858 0.669 CAE DKN 3 DKN CAF C4 C 0 1 N N N 25.111 -27.589 -43.486 -1.024 -5.320 0.791 CAF DKN 4 DKN CAG C5 C 0 1 N N N 25.969 -26.580 -43.746 -0.066 -4.363 0.740 CAG DKN 5 DKN CAH C6 C 0 1 N N N 26.983 -26.165 -42.802 1.307 -4.626 0.915 CAH DKN 6 DKN CAI C7 C 0 1 N N N 27.839 -25.158 -43.079 2.154 -3.567 0.880 CAI DKN 7 DKN CAJ C8 C 0 1 N N N 28.863 -24.727 -42.137 3.591 -3.715 1.096 CAJ DKN 8 DKN CAK C9 C 0 1 N N N 29.759 -23.735 -42.310 4.363 -2.622 1.043 CAK DKN 9 DKN CAL C10 C 0 1 N N N 29.940 -22.831 -43.511 3.725 -1.293 0.741 CAL DKN 10 DKN CAM C11 C 0 1 N N S 28.764 -21.928 -44.007 4.780 -0.183 0.718 CAM DKN 11 DKN CAO C12 C 0 1 N N S 29.089 -20.891 -45.136 5.644 -0.323 -0.537 CAO DKN 12 DKN CAP C13 C 0 1 N N S 30.401 -20.104 -44.823 5.739 -1.798 -0.929 CAP DKN 13 DKN CAQ C14 C 0 1 N N N 29.323 -21.741 -46.414 5.012 0.470 -1.683 CAQ DKN 14 DKN CAR C15 C 0 1 N N N 27.995 -19.823 -45.238 7.025 0.213 -0.257 CAR DKN 15 DKN CAS C16 C 0 1 N N N 30.428 -19.573 -43.407 6.751 -1.961 -2.034 CAS DKN 16 DKN CAU C17 C 0 1 N N N 31.523 -19.525 -42.648 7.802 -2.722 -1.854 CAU DKN 17 DKN CAV C18 C 0 1 N N N 31.496 -18.994 -41.244 8.814 -2.884 -2.958 CAV DKN 18 DKN CAW C19 C 0 1 N N N 26.363 -22.496 -43.348 4.826 2.226 0.546 CAW DKN 19 DKN CAX C20 C 0 1 Y N N 25.176 -23.126 -43.903 4.082 3.506 0.548 CAX DKN 20 DKN CBA C21 C 0 1 Y N N 23.266 -24.000 -44.028 2.410 4.876 0.651 CBA DKN 21 DKN CBC C22 C 0 1 Y N N 24.984 -23.472 -45.202 4.573 4.768 0.437 CBC DKN 22 DKN CBD C23 C 0 1 N N N 21.940 -24.527 -43.759 1.023 5.338 0.777 CBD DKN 23 DKN CBE C24 C 0 1 N N N 21.309 -25.390 -44.591 0.067 4.378 0.757 CBE DKN 24 DKN CBF C25 C 0 1 N N N 19.982 -25.921 -44.337 -1.308 4.643 0.926 CBF DKN 25 DKN CBG C26 C 0 1 N N N 19.391 -26.784 -45.192 -2.154 3.585 0.902 CBG DKN 26 DKN CBH C27 C 0 1 N N N 18.058 -27.344 -44.977 -3.592 3.735 1.106 CBH DKN 27 DKN CBI C28 C 0 1 N N N 17.416 -28.207 -45.792 -4.364 2.640 1.059 CBI DKN 28 DKN CBJ C29 C 0 1 N N N 17.922 -28.792 -47.099 -3.721 1.309 0.778 CBJ DKN 29 DKN CBK C30 C 0 1 N N S 19.137 -29.778 -47.003 -4.777 0.202 0.724 CBK DKN 30 DKN CBM C31 C 0 1 N N S 19.414 -30.864 -48.106 -5.622 0.360 -0.541 CBM DKN 31 DKN CBN C32 C 0 1 N N S 20.437 -31.911 -47.519 -5.808 1.848 -0.848 CBN DKN 32 DKN CBO C33 C 0 1 N N N 18.080 -31.626 -48.354 -4.914 -0.317 -1.716 CBO DKN 33 DKN CBP C34 C 0 1 N N N 20.077 -30.196 -49.331 -6.969 -0.281 -0.329 CBP DKN 34 DKN CBR C35 C 0 1 N N N 21.676 -32.208 -48.344 -6.796 2.009 -1.974 CBR DKN 35 DKN CBS C36 C 0 1 N N N 22.917 -32.114 -47.850 -7.902 2.684 -1.783 CBS DKN 36 DKN CBT C37 C 0 1 N N N 24.140 -32.419 -48.665 -8.890 2.846 -2.910 CBT DKN 37 DKN CBU C38 C 0 1 N N N 21.049 -29.455 -45.364 -4.827 -2.209 0.563 CBU DKN 38 DKN CBY C39 C 0 1 N N N 27.316 -19.083 -47.433 9.071 0.271 0.964 CBY DKN 39 DKN CCB C40 C 0 1 N N N 18.294 -29.543 -50.878 -9.005 -0.592 0.869 CCB DKN 40 DKN NAD N1 N 0 1 Y N N 22.989 -28.624 -44.095 -2.738 -3.580 0.673 NAD DKN 41 DKN NAZ N2 N 0 1 Y N N 24.087 -23.466 -43.166 2.737 3.598 0.669 NAZ DKN 42 DKN OAA O1 O 0 1 Y N N 24.210 -27.729 -45.770 -3.526 -5.594 0.540 OAA DKN 43 DKN OAN O2 O 0 1 N N N 27.453 -22.508 -44.162 4.103 1.097 0.706 OAN DKN 44 DKN OAT O3 O 0 1 N N N 30.582 -19.027 -45.750 4.463 -2.254 -1.381 OAT DKN 45 DKN OAY O4 O 0 1 N N N 26.405 -21.990 -42.226 6.032 2.193 0.407 OAY DKN 46 DKN OBB O5 O 0 1 Y N N 23.749 -24.038 -45.321 3.522 5.610 0.502 OBB DKN 47 DKN OBL O6 O 0 1 N N N 20.348 -29.191 -46.496 -4.101 -1.079 0.700 OBL DKN 48 DKN OBQ O7 O 0 1 N N N 19.766 -33.146 -47.249 -4.554 2.416 -1.229 OBQ DKN 49 DKN OBV O8 O 0 1 N N N 20.602 -30.208 -44.499 -6.036 -2.177 0.442 OBV DKN 50 DKN OBW O9 O 0 1 N N N 27.086 -19.804 -44.417 7.481 1.097 -0.944 OBW DKN 51 DKN OBX O10 O 0 1 N N N 27.880 -18.823 -46.153 7.749 -0.293 0.753 OBX DKN 52 DKN OBZ O11 O 0 1 N N N 21.186 -29.679 -49.230 -7.374 -1.109 -1.111 OBZ DKN 53 DKN OCA O12 O 0 1 N N N 19.595 -30.064 -50.603 -7.719 0.066 0.728 OCA DKN 54 DKN HAB H1 H 0 1 N N N 22.775 -28.245 -47.330 -5.616 -5.028 0.372 HAB DKN 55 DKN HAF H2 H 0 1 N N N 25.194 -28.108 -42.543 -0.789 -6.357 0.900 HAF DKN 56 DKN HAG H3 H 0 1 N N N 25.896 -26.064 -44.692 -0.379 -3.337 0.551 HAG DKN 57 DKN HAH H4 H 0 1 N N N 27.057 -26.673 -41.852 1.671 -5.624 1.071 HAH DKN 58 DKN HAI H5 H 0 1 N N N 27.762 -24.655 -44.032 1.747 -2.581 0.680 HAI DKN 59 DKN HAJ H6 H 0 1 N N N 28.909 -25.260 -41.199 4.024 -4.680 1.295 HAJ DKN 60 DKN HAK H7 H 0 1 N N N 30.435 -23.563 -41.486 5.424 -2.697 1.214 HAK DKN 61 DKN HAM H8 H 0 1 N N N 30.217 -23.480 -44.355 3.233 -1.342 -0.230 HAM DKN 62 DKN HAL H9 H 0 1 N N N 30.777 -22.157 -43.276 2.984 -1.067 1.508 HAL DKN 63 DKN HAN H10 H 0 1 N N N 28.624 -21.264 -43.141 5.408 -0.256 1.605 HAN DKN 64 DKN HAP H11 H 0 1 N N N 31.237 -20.810 -44.933 6.049 -2.385 -0.064 HAP DKN 65 DKN HAQ H12 H 0 1 N N N 30.125 -22.471 -46.228 3.977 0.154 -1.815 HAQ DKN 66 DKN HAS H13 H 0 1 N N N 28.396 -22.273 -46.675 5.041 1.534 -1.447 HAS DKN 67 DKN HAR H14 H 0 1 N N N 29.613 -21.081 -47.245 5.569 0.286 -2.602 HAR DKN 68 DKN HAT H15 H 0 1 N N N 29.503 -19.210 -42.984 6.610 -1.449 -2.975 HAT DKN 69 DKN HAU H16 H 0 1 N N N 32.458 -19.879 -43.056 7.943 -3.233 -0.913 HAU DKN 70 DKN HAV H17 H 0 1 N N N 32.506 -19.050 -40.811 9.234 -1.910 -3.212 HAV DKN 71 DKN HAW H18 H 0 1 N N N 31.159 -17.947 -41.255 9.611 -3.549 -2.626 HAW DKN 72 DKN HAX H19 H 0 1 N N N 30.803 -19.596 -40.638 8.328 -3.309 -3.836 HAX DKN 73 DKN HBC H20 H 0 1 N N N 25.690 -23.324 -46.005 5.610 5.044 0.319 HBC DKN 74 DKN HBD H21 H 0 1 N N N 21.435 -24.217 -42.856 0.786 6.377 0.865 HBD DKN 75 DKN HBE H22 H 0 1 N N N 21.820 -25.699 -45.491 0.381 3.347 0.600 HBE DKN 76 DKN HBF H23 H 0 1 N N N 19.455 -25.619 -43.444 -1.672 5.643 1.069 HBF DKN 77 DKN HBG H24 H 0 1 N N N 19.931 -27.075 -46.081 -1.745 2.595 0.722 HBG DKN 78 DKN HBH H25 H 0 1 N N N 17.538 -27.038 -44.081 -4.028 4.701 1.292 HBH DKN 79 DKN HBI H26 H 0 1 N N N 16.430 -28.517 -45.479 -5.426 2.716 1.218 HBI DKN 80 DKN HBJ H27 H 0 1 N N N 18.222 -27.954 -47.745 -3.199 1.355 -0.178 HBJ DKN 81 DKN HBK H28 H 0 1 N N N 17.088 -29.335 -47.567 -3.003 1.083 1.568 HBK DKN 82 DKN HBL H29 H 0 1 N N N 18.823 -30.413 -46.161 -5.416 0.262 1.605 HBL DKN 83 DKN HBN H30 H 0 1 N N N 20.784 -31.498 -46.560 -6.183 2.357 0.040 HBN DKN 84 DKN HBO H31 H 0 1 N N N 17.718 -32.051 -47.406 -3.903 0.080 -1.809 HBO DKN 85 DKN HBP H32 H 0 1 N N N 17.329 -30.929 -48.754 -4.866 -1.392 -1.541 HBP DKN 86 DKN HBQ H33 H 0 1 N N N 18.250 -32.437 -49.078 -5.467 -0.123 -2.635 HBQ DKN 87 DKN HBR H34 H 0 1 N N N 21.551 -32.508 -49.374 -6.592 1.568 -2.938 HBR DKN 88 DKN HBS H35 H 0 1 N N N 23.043 -31.806 -46.823 -8.106 3.126 -0.819 HBS DKN 89 DKN HBV H36 H 0 1 N N N 25.039 -32.272 -48.048 -9.742 3.433 -2.565 HBV DKN 90 DKN HBT H37 H 0 1 N N N 24.099 -33.463 -49.010 -8.410 3.357 -3.744 HBT DKN 91 DKN HBU H38 H 0 1 N N N 24.178 -31.746 -49.535 -9.234 1.864 -3.235 HBU DKN 92 DKN HB0 H39 H 0 1 N N N 27.309 -18.157 -48.026 9.547 -0.225 1.810 HB0 DKN 93 DKN HBY H40 H 0 1 N N N 27.917 -19.845 -47.950 9.675 0.124 0.069 HBY DKN 94 DKN HBZ H41 H 0 1 N N N 26.286 -19.449 -47.312 8.982 1.337 1.172 HBZ DKN 95 DKN HCD H42 H 0 1 N N N 18.126 -29.530 -51.965 -9.619 -0.382 -0.007 HCD DKN 96 DKN HCB H43 H 0 1 N N N 17.536 -30.178 -50.397 -8.855 -1.668 0.958 HCB DKN 97 DKN HCC H44 H 0 1 N N N 18.218 -28.519 -50.484 -9.508 -0.221 1.763 HCC DKN 98 DKN HCE H45 H 0 1 N N N 31.384 -18.562 -45.543 4.124 -1.776 -2.151 HCE DKN 99 DKN HCF H46 H 0 1 N N N 18.987 -32.977 -46.732 -4.161 2.010 -2.014 HCF DKN 100 # 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 DKN CCB OCA SING N N 1 DKN OCA CBP SING N N 2 DKN CBP OBZ DOUB N N 3 DKN CBP CBM SING N N 4 DKN CBT CBS SING N N 5 DKN CBO CBM SING N N 6 DKN CBR CBS DOUB N E 7 DKN CBR CBN SING N N 8 DKN CBM CBN SING N N 9 DKN CBM CBK SING N N 10 DKN CBN OBQ SING N N 11 DKN CBY OBX SING N N 12 DKN CBJ CBK SING N N 13 DKN CBJ CBI SING N N 14 DKN CBK OBL SING N N 15 DKN OBL CBU SING N N 16 DKN CAQ CAO SING N N 17 DKN CAB OAA SING Y N 18 DKN CAB CAC DOUB Y N 19 DKN OBX CAR SING N N 20 DKN CBI CBH DOUB N Z 21 DKN OAA CAE SING Y N 22 DKN OAT CAP SING N N 23 DKN CBU CAC SING N N 24 DKN CBU OBV DOUB N N 25 DKN OBB CBC SING Y N 26 DKN OBB CBA SING Y N 27 DKN CAC NAD SING Y N 28 DKN CAR CAO SING N N 29 DKN CAR OBW DOUB N N 30 DKN CBC CAX DOUB Y N 31 DKN CBG CBH SING N N 32 DKN CBG CBF DOUB N E 33 DKN CAO CAP SING N N 34 DKN CAO CAM SING N N 35 DKN CAP CAS SING N N 36 DKN CBE CBF SING N N 37 DKN CBE CBD DOUB N E 38 DKN CAE NAD DOUB Y N 39 DKN CAE CAF SING N N 40 DKN OAN CAM SING N N 41 DKN OAN CAW SING N N 42 DKN CBA CBD SING N N 43 DKN CBA NAZ DOUB Y N 44 DKN CAM CAL SING N N 45 DKN CAX CAW SING N N 46 DKN CAX NAZ SING Y N 47 DKN CAG CAF DOUB N E 48 DKN CAG CAH SING N N 49 DKN CAL CAK SING N N 50 DKN CAS CAU DOUB N E 51 DKN CAW OAY DOUB N N 52 DKN CAI CAH DOUB N E 53 DKN CAI CAJ SING N N 54 DKN CAU CAV SING N N 55 DKN CAK CAJ DOUB N Z 56 DKN CAB HAB SING N N 57 DKN CAF HAF SING N N 58 DKN CAG HAG SING N N 59 DKN CAH HAH SING N N 60 DKN CAI HAI SING N N 61 DKN CAJ HAJ SING N N 62 DKN CAK HAK SING N N 63 DKN CAL HAM SING N N 64 DKN CAL HAL SING N N 65 DKN CAM HAN SING N N 66 DKN CAP HAP SING N N 67 DKN CAQ HAQ SING N N 68 DKN CAQ HAS SING N N 69 DKN CAQ HAR SING N N 70 DKN CAS HAT SING N N 71 DKN CAU HAU SING N N 72 DKN CAV HAV SING N N 73 DKN CAV HAW SING N N 74 DKN CAV HAX SING N N 75 DKN CBC HBC SING N N 76 DKN CBD HBD SING N N 77 DKN CBE HBE SING N N 78 DKN CBF HBF SING N N 79 DKN CBG HBG SING N N 80 DKN CBH HBH SING N N 81 DKN CBI HBI SING N N 82 DKN CBJ HBJ SING N N 83 DKN CBJ HBK SING N N 84 DKN CBK HBL SING N N 85 DKN CBN HBN SING N N 86 DKN CBO HBO SING N N 87 DKN CBO HBP SING N N 88 DKN CBO HBQ SING N N 89 DKN CBR HBR SING N N 90 DKN CBS HBS SING N N 91 DKN CBT HBV SING N N 92 DKN CBT HBT SING N N 93 DKN CBT HBU SING N N 94 DKN CBY HB0 SING N N 95 DKN CBY HBY SING N N 96 DKN CBY HBZ SING N N 97 DKN CCB HCD SING N N 98 DKN CCB HCB SING N N 99 DKN CCB HCC SING N N 100 DKN OAT HCE SING N N 101 DKN OBQ HCF SING N N 102 # 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 DKN InChI InChI 1.03 ;InChI=1S/C40H46N2O12/c1-7-19-29(43)39(3,37(47)49-5)31-21-15-11-9-13-17-24-34-42-28(26-52-34)36(46)54-32(40(4,38(48)50-6)30(44)20-8-2)22-16-12-10-14-18-23-33-41-27(25-51-33)35(45)53-31/h7-20,23-26,29-32,43-44H,21-22H2,1-6H3/b13-9+,14-10+,15-11-,16-12-,19-7+,20-8+,23-18+,24-17+/t29-,30-,31-,32-,39-,40-/m0/s1 ; DKN InChIKey InChI 1.03 JPGLRCPHPQBPKN-MEZWVJKXSA-N DKN SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@](C)([C@@H](O)\C=C\C)[C@@H]1C/C=C\C=C\C=C\c2occ(n2)C(=O)O[C@@H](C/C=C\C=C\C=C\c3occ(n3)C(=O)O1)[C@](C)([C@@H](O)\C=C\C)C(=O)OC" DKN SMILES CACTVS 3.385 "COC(=O)[C](C)([CH](O)C=CC)[CH]1CC=CC=CC=Cc2occ(n2)C(=O)O[CH](CC=CC=CC=Cc3occ(n3)C(=O)O1)[C](C)([CH](O)C=CC)C(=O)OC" DKN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C=C/[C@H](O)[C@](C(=O)OC)([C@H]1OC(=O)c2nc(oc2)/C=C/C=C/C=C\C[C@H](OC(=O)c3nc(oc3)/C=C/C=C/C=C\C1)[C@@](C(=O)OC)([C@@H](O)/C=C/C)C)C" DKN SMILES "OpenEye OEToolkits" 2.0.6 "CC=CC(C(C)(C1CC=CC=CC=Cc2nc(co2)C(=O)OC(CC=CC=CC=Cc3nc(co3)C(=O)O1)C(C)(C(C=CC)O)C(=O)OC)C(=O)OC)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 DKN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;methyl (~{E},2~{S},3~{S})-2-[(4~{S},6~{Z},8~{E},10~{E},18~{S},20~{Z},22~{E},24~{E})-18-[(~{E},2~{S},3~{S})-1-methoxy-2-methyl-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-2-methyl-3-oxidanyl-hex-4-enoate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DKN "Create component" 2018-01-23 RCSB DKN "Initial release" 2018-05-30 RCSB #