data_8K1 # _chem_comp.id 8K1 _chem_comp.name "5'-O-[(R)-hydroxy{[(7beta,8alpha,9beta,10alpha,11beta,13alpha)-7-hydroxy-19-oxo-11,16-epoxykauran-19-yl]oxy}phosphoryl]adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H42 N5 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-10 _chem_comp.pdbx_modified_date 2017-02-17 _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 663.656 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8K1 _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 5UPS _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 8K1 C11 C1 C 0 1 N N R 26.138 87.988 23.041 -2.813 0.040 -1.674 C11 8K1 1 8K1 C12 C2 C 0 1 N N N 25.376 86.677 23.314 -2.615 -0.825 -2.944 C12 8K1 2 8K1 C13 C3 C 0 1 N N N 27.536 87.816 23.654 -2.319 1.441 -2.030 C13 8K1 3 8K1 C14 C4 C 0 1 N N N 28.441 89.002 23.381 -2.766 2.483 -1.013 C14 8K1 4 8K1 C15 C5 C 0 1 N N N 28.543 89.230 21.873 -4.287 2.471 -0.884 C15 8K1 5 8K1 C16 C6 C 0 1 N N R 27.200 89.408 21.151 -4.753 1.106 -0.354 C16 8K1 6 8K1 C18 C7 C 0 1 N N S 26.278 88.254 21.537 -4.281 0.019 -1.317 C18 8K1 7 8K1 C19 C8 C 0 1 N N N 24.968 88.256 20.743 -4.750 -1.348 -0.820 C19 8K1 8 8K1 C20 C9 C 0 1 N N R 25.270 88.003 19.266 -6.280 -1.396 -0.923 C20 8K1 9 8K1 C21 C10 C 0 1 N N R 26.204 89.061 18.687 -6.915 -0.269 -0.152 C21 8K1 10 8K1 C22 C11 C 0 1 N N N 25.548 90.380 18.275 -7.104 -0.606 1.339 C22 8K1 11 8K1 C23 C12 C 0 1 N N S 27.425 89.314 19.619 -6.274 1.092 -0.351 C23 8K1 12 8K1 C25 C13 C 0 1 N N N 27.587 91.669 18.562 -7.092 1.751 1.974 C25 8K1 13 8K1 C28 C14 C 0 1 N N N 27.866 90.006 15.474 -10.380 0.940 0.743 C28 8K1 14 8K1 O8 O1 O 0 1 N N N 25.351 89.567 27.551 0.150 -0.336 1.719 O8 8K1 15 8K1 P P1 P 0 1 N N N 24.698 89.879 26.250 0.250 -1.276 0.416 P 8K1 16 8K1 O7 O2 O 0 1 N N N 24.516 91.403 25.969 -0.279 -2.621 0.736 O7 8K1 17 8K1 O2 O3 O 0 1 N N N 23.306 89.070 26.172 1.790 -1.400 -0.040 O2 8K1 18 8K1 C9 C15 C 0 1 N N N 23.339 87.704 26.579 2.790 -2.031 0.762 C9 8K1 19 8K1 C8 C16 C 0 1 N N R 21.965 87.114 26.359 4.136 -1.975 0.035 C8 8K1 20 8K1 C7 C17 C 0 1 N N S 21.933 85.650 26.690 5.206 -2.760 0.825 C7 8K1 21 8K1 O1 O4 O 0 1 N N N 21.707 85.402 28.074 5.375 -4.068 0.275 O1 8K1 22 8K1 C6 C18 C 0 1 N N R 20.836 85.166 25.786 6.494 -1.926 0.642 C6 8K1 23 8K1 O O5 O 0 1 N N N 19.548 85.397 26.352 7.497 -2.694 -0.026 O 8K1 24 8K1 O9 O6 O 0 1 N N N 21.676 87.214 24.969 4.629 -0.618 -0.005 O9 8K1 25 8K1 C5 C19 C 0 1 N N R 21.000 86.036 24.550 6.049 -0.736 -0.236 C5 8K1 26 8K1 N4 N1 N 0 1 Y N N 21.747 85.363 23.480 6.737 0.489 0.179 N4 8K1 27 8K1 C2 C20 C 0 1 Y N N 21.543 85.628 22.187 7.951 0.935 -0.280 C2 8K1 28 8K1 N2 N2 N 0 1 Y N N 20.716 86.458 21.506 8.846 0.485 -1.153 N2 8K1 29 8K1 C1 C21 C 0 1 Y N N 20.737 86.490 20.148 9.952 1.160 -1.388 C1 8K1 30 8K1 N1 N3 N 0 1 Y N N 21.571 85.717 19.400 10.230 2.299 -0.780 N1 8K1 31 8K1 C4 C22 C 0 1 Y N N 22.704 84.386 23.585 6.285 1.399 1.089 C4 8K1 32 8K1 N3 N4 N 0 1 Y N N 23.143 84.022 22.359 7.148 2.365 1.217 N3 8K1 33 8K1 C3 C23 C 0 1 Y N N 22.444 84.739 21.452 8.200 2.143 0.393 C3 8K1 34 8K1 C C24 C 0 1 Y N N 22.416 84.840 19.978 9.395 2.826 0.109 C 8K1 35 8K1 N N5 N 0 1 N N N 23.233 84.076 19.246 9.694 4.021 0.740 N 8K1 36 8K1 O3 O7 O 0 1 N N N 25.665 89.187 25.170 -0.613 -0.630 -0.780 O3 8K1 37 8K1 C10 C25 C 0 1 N N N 25.305 88.963 23.800 -1.941 -0.553 -0.599 C10 8K1 38 8K1 O6 O8 O 0 1 N N N 24.300 89.476 23.334 -2.436 -0.959 0.425 O6 8K1 39 8K1 O4 O9 O 0 1 N N N 24.045 87.936 18.547 -6.746 -2.651 -0.418 O4 8K1 40 8K1 C29 C26 C 0 1 N N N 26.778 88.630 17.347 -8.407 -0.082 -0.574 C29 8K1 41 8K1 C27 C27 C 0 1 N N S 27.533 89.896 16.954 -8.866 0.926 0.520 C27 8K1 42 8K1 O5 O10 O 0 1 N N N 28.743 89.925 17.722 -8.335 2.210 0.095 O5 8K1 43 8K1 C26 C28 C 0 1 N N S 26.683 91.037 17.531 -8.058 0.539 1.796 C26 8K1 44 8K1 C24 C29 C 0 1 N N S 28.321 90.409 18.995 -6.929 2.179 0.495 C24 8K1 45 8K1 C17 C30 C 0 1 N N N 26.665 90.786 21.598 -4.191 0.907 1.048 C17 8K1 46 8K1 H1 H1 H 0 1 N N N 25.295 86.519 24.400 -1.559 -0.839 -3.213 H1 8K1 47 8K1 H2 H2 H 0 1 N N N 24.369 86.741 22.876 -2.953 -1.843 -2.747 H2 8K1 48 8K1 H3 H3 H 0 1 N N N 25.920 85.835 22.861 -3.194 -0.403 -3.765 H3 8K1 49 8K1 H4 H4 H 0 1 N N N 27.431 87.696 24.742 -1.224 1.429 -2.074 H4 8K1 50 8K1 H5 H5 H 0 1 N N N 27.999 86.914 23.228 -2.695 1.713 -3.021 H5 8K1 51 8K1 H6 H6 H 0 1 N N N 29.442 88.801 23.790 -2.288 2.316 -0.054 H6 8K1 52 8K1 H7 H7 H 0 1 N N N 28.023 89.900 23.860 -2.458 3.477 -1.371 H7 8K1 53 8K1 H8 H8 H 0 1 N N N 29.056 88.363 21.431 -4.603 3.253 -0.196 H8 8K1 54 8K1 H9 H9 H 0 1 N N N 29.143 90.136 21.705 -4.738 2.642 -1.863 H9 8K1 55 8K1 H10 H10 H 0 1 N N N 26.806 87.364 21.165 -4.840 0.200 -2.270 H10 8K1 56 8K1 H11 H11 H 0 1 N N N 24.473 89.232 20.855 -4.338 -2.141 -1.447 H11 8K1 57 8K1 H12 H12 H 0 1 N N N 24.307 87.463 21.124 -4.450 -1.524 0.208 H12 8K1 58 8K1 H13 H13 H 0 1 N N N 25.781 87.032 19.193 -6.566 -1.313 -1.976 H13 8K1 59 8K1 H14 H14 H 0 1 N N N 25.242 90.971 19.151 -7.599 -1.579 1.462 H14 8K1 60 8K1 H15 H15 H 0 1 N N N 24.678 90.214 17.622 -6.172 -0.597 1.894 H15 8K1 61 8K1 H16 H16 H 0 1 N N N 28.024 88.399 19.506 -6.549 1.372 -1.408 H16 8K1 62 8K1 H17 H17 H 0 1 N N N 28.264 92.416 18.122 -7.582 2.546 2.555 H17 8K1 63 8K1 H18 H18 H 0 1 N N N 27.022 92.127 19.387 -6.170 1.466 2.461 H18 8K1 64 8K1 H19 H19 H 0 1 N N N 28.407 90.946 15.288 -10.713 -0.055 1.036 H19 8K1 65 8K1 H20 H20 H 0 1 N N N 28.496 89.155 15.176 -10.625 1.652 1.531 H20 8K1 66 8K1 H21 H21 H 0 1 N N N 26.936 89.996 14.887 -10.880 1.234 -0.180 H21 8K1 67 8K1 H22 H22 H 0 1 N N N 25.554 90.376 28.006 0.481 0.562 1.582 H22 8K1 68 8K1 H23 H23 H 0 1 N N N 24.081 87.155 25.981 2.871 -1.513 1.717 H23 8K1 69 8K1 H24 H24 H 0 1 N N N 23.606 87.639 27.644 2.514 -3.071 0.935 H24 8K1 70 8K1 H25 H25 H 0 1 N N N 21.221 87.656 26.962 4.039 -2.375 -0.974 H25 8K1 71 8K1 H26 H26 H 0 1 N N N 22.883 85.192 26.376 4.935 -2.822 1.879 H26 8K1 72 8K1 H27 H27 H 0 1 N N N 22.439 85.734 28.579 6.036 -4.605 0.733 H27 8K1 73 8K1 H28 H28 H 0 1 N N N 20.985 84.107 25.530 6.862 -1.576 1.607 H28 8K1 74 8K1 H29 H29 H 0 1 N N N 19.440 84.856 27.125 7.770 -3.487 0.454 H29 8K1 75 8K1 H30 H30 H 0 1 N N N 19.999 86.298 24.177 6.247 -0.945 -1.287 H30 8K1 76 8K1 H31 H31 H 0 1 N N N 20.060 87.160 19.638 10.658 0.767 -2.104 H31 8K1 77 8K1 H32 H32 H 0 1 N N N 23.057 83.967 24.516 5.350 1.328 1.624 H32 8K1 78 8K1 H33 H33 H 0 1 N N N 23.096 84.275 18.276 10.522 4.483 0.536 H33 8K1 79 8K1 H34 H34 H 0 1 N N N 24.182 84.269 19.495 9.077 4.395 1.388 H34 8K1 80 8K1 H35 H35 H 0 1 N N N 23.488 87.270 18.932 -6.402 -3.418 -0.895 H35 8K1 81 8K1 H36 H36 H 0 1 N N N 25.985 88.388 16.624 -8.468 0.350 -1.572 H36 8K1 82 8K1 H37 H37 H 0 1 N N N 27.454 87.769 17.452 -8.944 -1.025 -0.507 H37 8K1 83 8K1 H38 H38 H 0 1 N N N 26.343 91.746 16.761 -8.668 0.307 2.667 H38 8K1 84 8K1 H39 H39 H 0 1 N N N 29.165 90.649 19.659 -6.459 3.154 0.380 H39 8K1 85 8K1 H40 H40 H 0 1 N N N 26.527 90.790 22.689 -3.102 0.934 1.010 H40 8K1 86 8K1 H41 H41 H 0 1 N N N 27.386 91.568 21.317 -4.552 1.702 1.701 H41 8K1 87 8K1 H42 H42 H 0 1 N N N 25.701 90.982 21.106 -4.517 -0.058 1.436 H42 8K1 88 # 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 8K1 C28 C27 SING N N 1 8K1 C27 C29 SING N N 2 8K1 C27 C26 SING N N 3 8K1 C27 O5 SING N N 4 8K1 C29 C21 SING N N 5 8K1 C26 C22 SING N N 6 8K1 C26 C25 SING N N 7 8K1 O5 C24 SING N N 8 8K1 C22 C21 SING N N 9 8K1 O4 C20 SING N N 10 8K1 C25 C24 SING N N 11 8K1 C21 C20 SING N N 12 8K1 C21 C23 SING N N 13 8K1 C24 C23 SING N N 14 8K1 N C SING N N 15 8K1 C20 C19 SING N N 16 8K1 N1 C DOUB Y N 17 8K1 N1 C1 SING Y N 18 8K1 C23 C16 SING N N 19 8K1 C C3 SING Y N 20 8K1 C1 N2 DOUB Y N 21 8K1 C19 C18 SING N N 22 8K1 C16 C18 SING N N 23 8K1 C16 C17 SING N N 24 8K1 C16 C15 SING N N 25 8K1 C3 C2 DOUB Y N 26 8K1 C3 N3 SING Y N 27 8K1 N2 C2 SING Y N 28 8K1 C18 C11 SING N N 29 8K1 C15 C14 SING N N 30 8K1 C2 N4 SING Y N 31 8K1 N3 C4 DOUB Y N 32 8K1 C11 C12 SING N N 33 8K1 C11 C13 SING N N 34 8K1 C11 C10 SING N N 35 8K1 O6 C10 DOUB N N 36 8K1 C14 C13 SING N N 37 8K1 N4 C4 SING Y N 38 8K1 N4 C5 SING N N 39 8K1 C10 O3 SING N N 40 8K1 C5 O9 SING N N 41 8K1 C5 C6 SING N N 42 8K1 O9 C8 SING N N 43 8K1 O3 P SING N N 44 8K1 C6 O SING N N 45 8K1 C6 C7 SING N N 46 8K1 O7 P DOUB N N 47 8K1 O2 P SING N N 48 8K1 O2 C9 SING N N 49 8K1 P O8 SING N N 50 8K1 C8 C9 SING N N 51 8K1 C8 C7 SING N N 52 8K1 C7 O1 SING N N 53 8K1 C12 H1 SING N N 54 8K1 C12 H2 SING N N 55 8K1 C12 H3 SING N N 56 8K1 C13 H4 SING N N 57 8K1 C13 H5 SING N N 58 8K1 C14 H6 SING N N 59 8K1 C14 H7 SING N N 60 8K1 C15 H8 SING N N 61 8K1 C15 H9 SING N N 62 8K1 C18 H10 SING N N 63 8K1 C19 H11 SING N N 64 8K1 C19 H12 SING N N 65 8K1 C20 H13 SING N N 66 8K1 C22 H14 SING N N 67 8K1 C22 H15 SING N N 68 8K1 C23 H16 SING N N 69 8K1 C25 H17 SING N N 70 8K1 C25 H18 SING N N 71 8K1 C28 H19 SING N N 72 8K1 C28 H20 SING N N 73 8K1 C28 H21 SING N N 74 8K1 O8 H22 SING N N 75 8K1 C9 H23 SING N N 76 8K1 C9 H24 SING N N 77 8K1 C8 H25 SING N N 78 8K1 C7 H26 SING N N 79 8K1 O1 H27 SING N N 80 8K1 C6 H28 SING N N 81 8K1 O H29 SING N N 82 8K1 C5 H30 SING N N 83 8K1 C1 H31 SING N N 84 8K1 C4 H32 SING N N 85 8K1 N H33 SING N N 86 8K1 N H34 SING N N 87 8K1 O4 H35 SING N N 88 8K1 C29 H36 SING N N 89 8K1 C29 H37 SING N N 90 8K1 C26 H38 SING N N 91 8K1 C24 H39 SING N N 92 8K1 C17 H40 SING N N 93 8K1 C17 H41 SING N N 94 8K1 C17 H42 SING N N 95 # 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 8K1 SMILES ACDLabs 12.01 "C1(C)(CCCC2(C1CC(C34C2C5CC(C3)C(C)(C4)O5)O)C)C(OP(O)(=O)OCC6C(O)C(O)C(O6)n7cnc8c7ncnc8N)=O" 8K1 InChI InChI 1.03 ;InChI=1S/C30H42N5O10P/c1-27-5-4-6-28(2,17(27)8-18(36)30-9-14-7-15(22(27)30)44-29(14,3)11-30)26(39)45-46(40,41)42-10-16-20(37)21(38)25(43-16)35-13-34-19-23(31)32-12-33-24(19)35/h12-18,20-22,25,36-38H,4-11H2,1-3H3,(H,40,41)(H2,31,32,33)/t14-,15+,16-,17+,18-,20-,21-,22+,25-,27-,28-,29+,30+/m1/s1 ; 8K1 InChIKey InChI 1.03 FXLLSKDPBMRMHG-INWXLQENSA-N 8K1 SMILES_CANONICAL CACTVS 3.385 "C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@]5(C)CCC[C@](C)([C@H]5C[C@H]4O)C(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78" 8K1 SMILES CACTVS 3.385 "C[C]12C[C]34C[CH]1C[CH](O2)[CH]3[C]5(C)CCC[C](C)([CH]5C[CH]4O)C(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78" 8K1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2[C@@H]5C[C@H](C3)[C@](C4)(O5)C)O)(C)C(=O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O" 8K1 SMILES "OpenEye OEToolkits" 2.0.6 "CC12CCCC(C1CC(C34C2C5CC(C3)C(C4)(O5)C)O)(C)C(=O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)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 8K1 "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-[(R)-hydroxy{[(7beta,8alpha,9beta,10alpha,11beta,13alpha)-7-hydroxy-19-oxo-11,16-epoxykauran-19-yl]oxy}phosphoryl]adenosine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8K1 "Create component" 2017-02-10 RCSB 8K1 "Initial release" 2017-02-22 RCSB #