data_8K9 # _chem_comp.id 8K9 _chem_comp.name "(1~{R},9~{S})-11-[(2~{R})-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-oxidanyl-propyl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H44 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-24 _chem_comp.pdbx_modified_date 2018-07-20 _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 480.682 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8K9 _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 5Y0Z _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 8K9 C1 C1 C 0 1 N N N 9.717 47.998 -21.383 -6.743 0.730 0.190 C1 8K9 1 8K9 C2 C2 C 0 1 N N N 8.244 47.575 -21.480 -7.312 -0.239 1.228 C2 8K9 2 8K9 C3 C3 C 0 1 N N N 10.578 47.061 -20.527 -7.030 2.169 0.624 C3 8K9 3 8K9 C4 C4 C 0 1 N N N 10.270 45.582 -20.634 -8.542 2.374 0.739 C4 8K9 4 8K9 C5 C5 C 0 1 Y N N 10.269 48.091 -22.798 -5.254 0.528 0.077 C5 8K9 5 8K9 C6 C6 C 0 1 Y N N 10.717 46.946 -23.494 -4.751 -0.702 -0.303 C6 8K9 6 8K9 C7 C7 C 0 1 Y N N 11.214 46.982 -24.800 -3.387 -0.891 -0.408 C7 8K9 7 8K9 C8 C8 C 0 1 N N N 11.695 45.683 -25.461 -2.840 -2.232 -0.823 C8 8K9 8 8K9 C9 C9 C 0 1 N N N 11.223 44.450 -24.692 -3.998 -3.203 -1.064 C9 8K9 9 8K9 O1 O1 O 0 1 N N N 8.661 49.943 -35.466 5.857 -0.887 2.577 O1 8K9 10 8K9 C24 C10 C 0 1 N N N 9.802 49.621 -35.068 5.619 -1.142 1.407 C24 8K9 11 8K9 N1 N1 N 0 1 N N N 9.944 48.599 -34.093 5.650 -0.150 0.484 N1 8K9 12 8K9 C19 C11 C 0 1 N N N 8.704 47.954 -33.588 6.194 1.140 0.910 C19 8K9 13 8K9 C23 C12 C 0 1 N N N 10.927 50.259 -35.596 5.323 -2.459 1.030 C23 8K9 14 8K9 C22 C13 C 0 1 N N N 12.199 49.884 -35.162 4.997 -2.721 -0.269 C22 8K9 15 8K9 C21 C14 C 0 1 N N N 12.370 48.886 -34.204 4.944 -1.661 -1.181 C21 8K9 16 8K9 C20 C15 C 0 1 N N N 11.261 48.232 -33.662 5.236 -0.394 -0.781 C20 8K9 17 8K9 C26 C16 C 0 1 N N R 11.460 47.145 -32.662 5.026 0.721 -1.781 C26 8K9 18 8K9 C25 C17 C 0 1 N N N 10.277 46.174 -32.772 5.991 1.869 -1.463 C25 8K9 19 8K9 C18 C18 C 0 1 N N S 8.963 46.923 -32.485 5.764 2.276 -0.005 C18 8K9 20 8K9 C17 C19 C 0 1 N N N 9.004 47.621 -31.110 4.311 2.664 0.226 C17 8K9 21 8K9 C27 C20 C 0 1 N N N 11.480 47.653 -31.220 3.591 1.242 -1.599 C27 8K9 22 8K9 N N2 N 0 1 N N N 10.245 48.414 -30.898 3.407 1.584 -0.180 N 8K9 23 8K9 C16 C21 C 0 1 N N N 10.250 48.879 -29.500 2.008 1.935 0.100 C16 8K9 24 8K9 C15 C22 C 0 1 N N R 11.582 49.401 -28.945 1.123 0.703 -0.101 C15 8K9 25 8K9 O2 O2 O 0 1 N N N 11.983 50.614 -29.586 1.464 -0.291 0.868 O2 8K9 26 8K9 C14 C23 C 0 1 N N N 11.393 49.712 -27.473 -0.345 1.097 0.068 C14 8K9 27 8K9 O O3 O 0 1 N N N 11.691 48.533 -26.722 -1.177 -0.026 -0.233 O 8K9 28 8K9 C13 C24 C 0 1 Y N N 11.240 48.343 -25.445 -2.520 0.157 -0.130 C13 8K9 29 8K9 C12 C25 C 0 1 N N N 11.090 45.489 -26.854 -2.029 -2.076 -2.111 C12 8K9 30 8K9 C10 C26 C 0 1 N N N 13.226 45.583 -25.431 -1.937 -2.780 0.284 C10 8K9 31 8K9 C11 C27 C 0 1 N N N 14.024 46.520 -26.324 -2.737 -2.899 1.583 C11 8K9 32 8K9 C28 C28 C 0 1 Y N N 10.777 49.460 -24.737 -3.027 1.391 0.252 C28 8K9 33 8K9 C29 C29 C 0 1 Y N N 10.294 49.333 -23.442 -4.392 1.575 0.349 C29 8K9 34 8K9 C C30 C 0 1 N N N 9.757 49.372 -20.719 -7.398 0.467 -1.167 C 8K9 35 8K9 H1 H1 H 0 1 N N N 7.816 47.499 -20.469 -7.107 -1.264 0.919 H1 8K9 36 8K9 H2 H2 H 0 1 N N N 7.685 48.325 -22.059 -6.845 -0.052 2.195 H2 8K9 37 8K9 H3 H3 H 0 1 N N N 8.175 46.598 -21.981 -8.389 -0.093 1.310 H3 8K9 38 8K9 H4 H4 H 0 1 N N N 11.627 47.207 -20.822 -6.564 2.357 1.592 H4 8K9 39 8K9 H5 H5 H 0 1 N N N 10.449 47.355 -19.475 -6.625 2.859 -0.115 H5 8K9 40 8K9 H6 H6 H 0 1 N N N 10.949 45.017 -19.978 -8.948 1.683 1.479 H6 8K9 41 8K9 H7 H7 H 0 1 N N N 9.229 45.401 -20.327 -8.747 3.399 1.049 H7 8K9 42 8K9 H8 H8 H 0 1 N N N 10.408 45.253 -21.675 -9.009 2.186 -0.228 H8 8K9 43 8K9 H9 H9 H 0 1 N N N 10.673 45.992 -22.990 -5.426 -1.518 -0.519 H9 8K9 44 8K9 H10 H10 H 0 1 N N N 11.608 44.490 -23.662 -4.575 -3.314 -0.146 H10 8K9 45 8K9 H11 H11 H 0 1 N N N 10.123 44.429 -24.672 -4.641 -2.812 -1.852 H11 8K9 46 8K9 H12 H12 H 0 1 N N N 11.598 43.543 -25.189 -3.602 -4.173 -1.364 H12 8K9 47 8K9 H13 H13 H 0 1 N N N 8.042 48.736 -33.187 5.851 1.352 1.922 H13 8K9 48 8K9 H14 H14 H 0 1 N N N 8.206 47.448 -34.429 7.283 1.082 0.913 H14 8K9 49 8K9 H15 H15 H 0 1 N N N 10.813 51.038 -36.336 5.353 -3.256 1.758 H15 8K9 50 8K9 H17 H17 H 0 1 N N N 13.067 50.376 -35.576 4.784 -3.731 -0.588 H17 8K9 51 8K9 H18 H18 H 0 1 N N N 13.364 48.617 -33.879 4.673 -1.850 -2.209 H18 8K9 52 8K9 H20 H20 H 0 1 N N N 12.395 46.606 -32.874 5.174 0.356 -2.797 H20 8K9 53 8K9 H21 H21 H 0 1 N N N 10.243 45.752 -33.787 7.020 1.536 -1.599 H21 8K9 54 8K9 H22 H22 H 0 1 N N N 10.402 45.361 -32.041 5.786 2.716 -2.119 H22 8K9 55 8K9 H23 H23 H 0 1 N N N 8.138 46.195 -32.483 6.385 3.146 0.211 H23 8K9 56 8K9 H24 H24 H 0 1 N N N 8.139 48.296 -31.034 4.161 2.878 1.284 H24 8K9 57 8K9 H25 H25 H 0 1 N N N 8.940 46.853 -30.325 4.083 3.559 -0.354 H25 8K9 58 8K9 H26 H26 H 0 1 N N N 11.559 46.793 -30.538 3.440 2.129 -2.214 H26 8K9 59 8K9 H27 H27 H 0 1 N N N 12.352 48.310 -31.084 2.879 0.468 -1.886 H27 8K9 60 8K9 H29 H29 H 0 1 N N N 9.515 49.693 -29.418 1.919 2.282 1.129 H29 8K9 61 8K9 H30 H30 H 0 1 N N N 9.935 48.035 -28.868 1.689 2.725 -0.580 H30 8K9 62 8K9 H31 H31 H 0 1 N N N 12.353 48.625 -29.061 1.279 0.303 -1.103 H31 8K9 63 8K9 H32 H32 H 0 1 N N N 12.809 50.908 -29.220 1.350 -0.004 1.784 H32 8K9 64 8K9 H33 H33 H 0 1 N N N 12.072 50.524 -27.175 -0.521 1.413 1.097 H33 8K9 65 8K9 H34 H34 H 0 1 N N N 10.353 50.017 -27.288 -0.582 1.916 -0.609 H34 8K9 66 8K9 H35 H35 H 0 1 N N N 9.995 45.574 -26.794 -1.634 -3.046 -2.412 H35 8K9 67 8K9 H36 H36 H 0 1 N N N 11.481 46.260 -27.534 -2.672 -1.685 -2.900 H36 8K9 68 8K9 H37 H37 H 0 1 N N N 11.360 44.493 -27.235 -1.204 -1.384 -1.940 H37 8K9 69 8K9 H38 H38 H 0 1 N N N 13.492 44.555 -25.717 -1.564 -3.762 -0.004 H38 8K9 70 8K9 H39 H39 H 0 1 N N N 13.545 45.769 -24.395 -1.097 -2.102 0.436 H39 8K9 71 8K9 H40 H40 H 0 1 N N N 15.099 46.328 -26.191 -2.069 -3.178 2.397 H40 8K9 72 8K9 H41 H41 H 0 1 N N N 13.748 46.348 -27.375 -3.206 -1.941 1.809 H41 8K9 73 8K9 H42 H42 H 0 1 N N N 13.802 47.563 -26.053 -3.507 -3.662 1.466 H42 8K9 74 8K9 H43 H43 H 0 1 N N N 10.796 50.433 -25.205 -2.354 2.207 0.468 H43 8K9 75 8K9 H44 H44 H 0 1 N N N 9.931 50.208 -22.923 -4.787 2.535 0.646 H44 8K9 76 8K9 H45 H45 H 0 1 N N N 9.357 49.298 -19.697 -6.992 1.157 -1.906 H45 8K9 77 8K9 H46 H46 H 0 1 N N N 10.796 49.730 -20.681 -7.193 -0.558 -1.477 H46 8K9 78 8K9 H47 H47 H 0 1 N N N 9.147 50.078 -21.301 -8.475 0.613 -1.085 H47 8K9 79 # 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 8K9 C23 C22 DOUB N N 1 8K9 C23 C24 SING N N 2 8K9 O1 C24 DOUB N N 3 8K9 C22 C21 SING N N 4 8K9 C24 N1 SING N N 5 8K9 C21 C20 DOUB N N 6 8K9 N1 C20 SING N N 7 8K9 N1 C19 SING N N 8 8K9 C20 C26 SING N N 9 8K9 C19 C18 SING N N 10 8K9 C25 C26 SING N N 11 8K9 C25 C18 SING N N 12 8K9 C26 C27 SING N N 13 8K9 C18 C17 SING N N 14 8K9 C27 N SING N N 15 8K9 C17 N SING N N 16 8K9 N C16 SING N N 17 8K9 O2 C15 SING N N 18 8K9 C16 C15 SING N N 19 8K9 C15 C14 SING N N 20 8K9 C14 O SING N N 21 8K9 C12 C8 SING N N 22 8K9 O C13 SING N N 23 8K9 C11 C10 SING N N 24 8K9 C8 C10 SING N N 25 8K9 C8 C7 SING N N 26 8K9 C8 C9 SING N N 27 8K9 C13 C7 DOUB Y N 28 8K9 C13 C28 SING Y N 29 8K9 C7 C6 SING Y N 30 8K9 C28 C29 DOUB Y N 31 8K9 C6 C5 DOUB Y N 32 8K9 C29 C5 SING Y N 33 8K9 C5 C1 SING N N 34 8K9 C2 C1 SING N N 35 8K9 C1 C SING N N 36 8K9 C1 C3 SING N N 37 8K9 C4 C3 SING N N 38 8K9 C2 H1 SING N N 39 8K9 C2 H2 SING N N 40 8K9 C2 H3 SING N N 41 8K9 C3 H4 SING N N 42 8K9 C3 H5 SING N N 43 8K9 C4 H6 SING N N 44 8K9 C4 H7 SING N N 45 8K9 C4 H8 SING N N 46 8K9 C6 H9 SING N N 47 8K9 C9 H10 SING N N 48 8K9 C9 H11 SING N N 49 8K9 C9 H12 SING N N 50 8K9 C19 H13 SING N N 51 8K9 C19 H14 SING N N 52 8K9 C23 H15 SING N N 53 8K9 C22 H17 SING N N 54 8K9 C21 H18 SING N N 55 8K9 C26 H20 SING N N 56 8K9 C25 H21 SING N N 57 8K9 C25 H22 SING N N 58 8K9 C18 H23 SING N N 59 8K9 C17 H24 SING N N 60 8K9 C17 H25 SING N N 61 8K9 C27 H26 SING N N 62 8K9 C27 H27 SING N N 63 8K9 C16 H29 SING N N 64 8K9 C16 H30 SING N N 65 8K9 C15 H31 SING N N 66 8K9 O2 H32 SING N N 67 8K9 C14 H33 SING N N 68 8K9 C14 H34 SING N N 69 8K9 C12 H35 SING N N 70 8K9 C12 H36 SING N N 71 8K9 C12 H37 SING N N 72 8K9 C10 H38 SING N N 73 8K9 C10 H39 SING N N 74 8K9 C11 H40 SING N N 75 8K9 C11 H41 SING N N 76 8K9 C11 H42 SING N N 77 8K9 C28 H43 SING N N 78 8K9 C29 H44 SING N N 79 8K9 C H45 SING N N 80 8K9 C H46 SING N N 81 8K9 C H47 SING N N 82 # 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 8K9 InChI InChI 1.03 "InChI=1S/C30H44N2O3/c1-7-29(3,4)23-12-13-27(25(15-23)30(5,6)8-2)35-20-24(33)19-31-16-21-14-22(18-31)26-10-9-11-28(34)32(26)17-21/h9-13,15,21-22,24,33H,7-8,14,16-20H2,1-6H3/t21-,22+,24+/m0/s1" 8K9 InChIKey InChI 1.03 ITCUJNFERKWPKY-WMTXJRDZSA-N 8K9 SMILES_CANONICAL CACTVS 3.385 "CCC(C)(C)c1ccc(OC[C@H](O)CN2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)c(c1)C(C)(C)CC" 8K9 SMILES CACTVS 3.385 "CCC(C)(C)c1ccc(OC[CH](O)CN2C[CH]3C[CH](C2)C4=CC=CC(=O)N4C3)c(c1)C(C)(C)CC" 8K9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(C)(C)c1ccc(c(c1)C(C)(C)CC)OC[C@@H](CN2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)O" 8K9 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C)(C)c1ccc(c(c1)C(C)(C)CC)OCC(CN2CC3CC(C2)C4=CC=CC(=O)N4C3)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 8K9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},9~{S})-11-[(2~{R})-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-oxidanyl-propyl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8K9 "Create component" 2017-07-24 RCSB 8K9 "Initial release" 2018-07-25 RCSB #