data_F0H # _chem_comp.id F0H _chem_comp.name "[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H34 Cl F N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-16 _chem_comp.pdbx_modified_date 2018-12-28 _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 657.134 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F0H _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 6GJB _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 F0H C2 C1 C 0 1 N N N 3.846 9.234 43.048 -8.853 1.431 -1.652 C2 F0H 1 F0H C3 C2 C 0 1 N N S 4.214 8.521 44.356 -8.111 0.093 -1.651 C3 F0H 2 F0H C5 C3 C 0 1 Y N N 2.715 9.085 46.291 -8.453 -0.693 0.700 C5 F0H 3 F0H C6 C4 C 0 1 Y N N 2.350 9.853 47.382 -9.032 -1.541 1.625 C6 F0H 4 F0H C7 C5 C 0 1 Y N N 3.128 10.935 47.747 -9.900 -2.533 1.206 C7 F0H 5 F0H C11 C6 C 0 1 Y N N 4.631 10.488 45.932 -9.615 -1.819 -1.065 C11 F0H 6 F0H C13 C7 C 0 1 N N N 6.626 8.758 43.675 -6.292 1.562 -0.961 C13 F0H 7 F0H C14 C8 C 0 1 N N N 7.922 8.320 43.655 -5.005 1.800 -0.623 C14 F0H 8 F0H C15 C9 C 0 1 N N N 8.290 7.165 44.340 -4.073 0.739 -0.618 C15 F0H 9 F0H C16 C10 C 0 1 N N N 7.302 6.454 44.995 -4.503 -0.532 -0.961 C16 F0H 10 F0H C19 C11 C 0 1 Y N N 9.690 6.669 44.285 -2.656 0.982 -0.250 C19 F0H 11 F0H C21 C12 C 0 1 Y N N 11.395 5.091 44.739 -0.423 0.207 0.106 C21 F0H 12 F0H C23 C13 C 0 1 Y N N 11.818 6.939 43.474 -0.979 2.423 0.403 C23 F0H 13 F0H C25 C14 C 0 1 Y N N 12.571 8.829 41.939 0.765 3.984 0.966 C25 F0H 14 F0H C26 C15 C 0 1 Y N N 11.441 9.212 41.220 1.149 4.931 1.916 C26 F0H 15 F0H C27 C16 C 0 1 Y N N 11.489 10.351 40.433 2.491 5.179 2.119 C27 F0H 16 F0H C31 C17 C 0 1 N N N 15.850 12.216 40.776 4.981 2.401 -0.800 C31 F0H 17 F0H C35 C18 C 0 1 N N N 20.683 12.128 40.719 8.922 -0.469 -0.639 C35 F0H 18 F0H C38 C19 C 0 1 N N R 23.010 12.375 41.361 10.848 -1.874 -0.541 C38 F0H 19 F0H C39 C20 C 0 1 N N N 23.630 13.088 42.577 12.213 -1.888 -1.251 C39 F0H 20 F0H C40 C21 C 0 1 N N N 25.117 13.455 42.516 13.328 -1.616 -0.264 C40 F0H 21 F0H C42 C22 C 0 1 N N N 25.910 14.904 40.574 12.754 -2.814 1.857 C42 F0H 22 F0H C43 C23 C 0 1 N N N 25.200 14.561 39.513 11.653 -3.514 1.679 C43 F0H 23 F0H O1 O1 O 0 1 N N N 4.338 8.535 41.910 -8.895 1.953 -0.322 O1 F0H 24 F0H C4 C24 C 0 1 Y N N 3.867 9.381 45.561 -8.744 -0.832 -0.644 C4 F0H 25 F0H CL8 CL1 CL 0 0 N N N 2.645 11.891 49.111 -10.628 -3.598 2.368 CL8 F0H 26 F0H C9 C25 C 0 1 Y N N 4.260 11.242 47.021 -10.188 -2.677 -0.142 C9 F0H 27 F0H F10 F1 F 0 1 N N N 5.003 12.312 47.399 -11.039 -3.642 -0.552 F10 F0H 28 F0H N12 N1 N 0 1 N N N 5.645 8.065 44.350 -6.707 0.314 -1.297 N12 F0H 29 F0H C17 C26 C 0 1 N N N 5.937 6.869 45.035 -5.852 -0.726 -1.304 C17 F0H 30 F0H O18 O2 O 0 1 N N N 5.026 6.276 45.643 -6.248 -1.839 -1.610 O18 F0H 31 F0H C20 C27 C 0 1 Y N N 10.088 5.482 44.873 -1.735 -0.068 -0.244 C20 F0H 32 F0H N22 N2 N 0 1 Y N N 12.289 5.809 44.043 -0.084 1.446 0.422 N22 F0H 33 F0H N24 N3 N 0 1 N N N 12.696 7.680 42.754 -0.582 3.709 0.735 N24 F0H 34 F0H N28 N4 N 0 1 Y N N 12.591 11.114 40.312 3.412 4.536 1.430 N28 F0H 35 F0H C29 C28 C 0 1 Y N N 13.686 10.733 41.003 3.094 3.626 0.515 C29 F0H 36 F0H C30 C29 C 0 1 N N N 14.868 11.543 40.879 4.131 2.953 -0.208 C30 F0H 37 F0H C32 C30 C 0 1 N N N 17.054 13.041 40.649 6.047 1.709 -1.543 C32 F0H 38 F0H C33 C31 C 0 1 N N N 18.277 12.223 40.243 6.945 0.954 -0.562 C33 F0H 39 F0H N34 N5 N 0 1 N N N 19.514 12.785 40.762 8.006 0.265 -1.302 N34 F0H 40 F0H O36 O3 O 0 1 N N N 20.844 11.016 40.256 8.868 -0.560 0.571 O36 F0H 41 F0H O37 O4 O 0 1 N N N 21.648 12.894 41.268 9.897 -1.101 -1.319 O37 F0H 42 F0H C41 C32 C 0 1 N N N 25.457 14.857 42.001 13.693 -2.711 0.685 C41 F0H 43 F0H C44 C33 C 0 1 N N N 23.792 14.046 39.517 11.423 -4.144 0.328 C44 F0H 44 F0H C45 C34 C 0 1 N N N 23.661 12.594 39.985 10.363 -3.340 -0.421 C45 F0H 45 F0H C46 C35 C 0 1 Y N N 13.714 9.607 41.813 1.761 3.325 0.249 C46 F0H 46 F0H N47 N6 N 0 1 Y N N 10.556 7.402 43.571 -2.242 2.204 0.074 N47 F0H 47 F0H H49 H1 H 0 1 N N N 4.279 10.245 43.060 -8.333 2.135 -2.302 H49 F0H 48 F0H H50 H2 H 0 1 N N N 2.751 9.305 42.977 -9.870 1.282 -2.016 H50 F0H 49 F0H H51 H3 H 0 1 N N N 3.586 7.620 44.414 -8.169 -0.355 -2.643 H51 F0H 50 F0H H52 H4 H 0 1 N N N 2.101 8.246 46.000 -7.775 0.081 1.028 H52 F0H 51 F0H H53 H5 H 0 1 N N N 1.462 9.608 47.945 -8.807 -1.429 2.676 H53 F0H 52 F0H H54 H6 H 0 1 N N N 5.512 10.752 45.365 -9.849 -1.921 -2.115 H54 F0H 53 F0H H55 H7 H 0 1 N N N 6.367 9.666 43.151 -7.001 2.377 -0.959 H55 F0H 54 F0H H56 H8 H 0 1 N N N 8.666 8.875 43.103 -4.690 2.799 -0.359 H56 F0H 55 F0H H57 H9 H 0 1 N N N 7.576 5.540 45.501 -3.812 -1.362 -0.965 H57 F0H 56 F0H H59 H10 H 0 1 N N N 11.716 4.174 45.210 0.315 -0.582 0.121 H59 F0H 57 F0H H61 H11 H 0 1 N N N 10.535 8.626 41.276 0.403 5.464 2.487 H61 F0H 58 F0H H62 H12 H 0 1 N N N 10.601 10.640 39.891 2.791 5.911 2.854 H62 F0H 59 F0H H68 H13 H 0 1 N N N 22.980 11.295 41.567 10.954 -1.437 0.452 H68 F0H 60 F0H H69 H14 H 0 1 N N N 23.069 14.022 42.730 12.369 -2.865 -1.710 H69 F0H 61 F0H H70 H15 H 0 1 N N N 23.491 12.430 43.448 12.223 -1.122 -2.026 H70 F0H 62 F0H H72 H16 H 0 1 N N N 25.613 12.728 41.857 14.221 -1.355 -0.833 H72 F0H 63 F0H H71 H17 H 0 1 N N N 25.525 13.365 43.534 13.046 -0.744 0.326 H71 F0H 64 F0H H75 H18 H 0 1 N N N 26.916 15.253 40.394 12.972 -2.334 2.800 H75 F0H 65 F0H H76 H19 H 0 1 N N N 25.680 14.661 38.551 10.935 -3.633 2.477 H76 F0H 66 F0H H48 H20 H 0 1 N N N 4.093 9.003 41.120 -9.352 2.802 -0.247 H48 F0H 67 F0H H58 H21 H 0 1 N N N 9.385 4.877 45.425 -2.039 -1.071 -0.507 H58 F0H 68 F0H H60 H22 H 0 1 N N N 13.635 7.341 42.812 -1.240 4.417 0.807 H60 F0H 69 F0H H64 H23 H 0 1 N N N 17.256 13.523 41.617 5.602 1.004 -2.246 H64 F0H 70 F0H H63 H24 H 0 1 N N N 16.875 13.812 39.886 6.642 2.441 -2.091 H63 F0H 71 F0H H65 H25 H 0 1 N N N 18.163 11.200 40.631 7.390 1.659 0.140 H65 F0H 72 F0H H66 H26 H 0 1 N N N 18.335 12.194 39.145 6.350 0.222 -0.015 H66 F0H 73 F0H H67 H27 H 0 1 N N N 19.492 13.699 41.168 8.049 0.338 -2.268 H67 F0H 74 F0H H74 H28 H 0 1 N N N 26.261 15.268 42.630 13.687 -3.659 0.147 H74 F0H 75 F0H H73 H29 H 0 1 N N N 24.559 15.485 42.097 14.701 -2.530 1.059 H73 F0H 76 F0H H77 H30 H 0 1 N N N 23.194 14.681 40.187 12.353 -4.139 -0.240 H77 F0H 77 F0H H78 H31 H 0 1 N N N 23.395 14.117 38.494 11.079 -5.170 0.458 H78 F0H 78 F0H H79 H32 H 0 1 N N N 23.057 12.055 39.240 9.423 -3.371 0.131 H79 F0H 79 F0H H80 H33 H 0 1 N N N 24.672 12.161 40.020 10.219 -3.761 -1.416 H80 F0H 80 F0H H81 H34 H 0 1 N N N 14.617 9.338 42.341 1.503 2.585 -0.494 H81 F0H 81 # 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 F0H C43 C44 SING N N 1 F0H C43 C42 DOUB N Z 2 F0H C44 C45 SING N N 3 F0H C45 C38 SING N N 4 F0H C33 C32 SING N N 5 F0H C33 N34 SING N N 6 F0H O36 C35 DOUB N N 7 F0H N28 C27 DOUB Y N 8 F0H N28 C29 SING Y N 9 F0H C27 C26 SING Y N 10 F0H C42 C41 SING N N 11 F0H C32 C31 SING N N 12 F0H C35 N34 SING N N 13 F0H C35 O37 SING N N 14 F0H C31 C30 TRIP N N 15 F0H C30 C29 SING N N 16 F0H C29 C46 DOUB Y N 17 F0H C26 C25 DOUB Y N 18 F0H O37 C38 SING N N 19 F0H C38 C39 SING N N 20 F0H C46 C25 SING Y N 21 F0H O1 C2 SING N N 22 F0H C25 N24 SING N N 23 F0H C41 C40 SING N N 24 F0H C40 C39 SING N N 25 F0H N24 C23 SING N N 26 F0H C2 C3 SING N N 27 F0H C23 N47 DOUB Y N 28 F0H C23 N22 SING Y N 29 F0H N47 C19 SING Y N 30 F0H C14 C13 DOUB N N 31 F0H C14 C15 SING N N 32 F0H C13 N12 SING N N 33 F0H N22 C21 DOUB Y N 34 F0H C19 C15 SING N N 35 F0H C19 C20 DOUB Y N 36 F0H C15 C16 DOUB N N 37 F0H N12 C3 SING N N 38 F0H N12 C17 SING N N 39 F0H C3 C4 SING N N 40 F0H C21 C20 SING Y N 41 F0H C16 C17 SING N N 42 F0H C17 O18 DOUB N N 43 F0H C4 C11 DOUB Y N 44 F0H C4 C5 SING Y N 45 F0H C11 C9 SING Y N 46 F0H C5 C6 DOUB Y N 47 F0H C9 F10 SING N N 48 F0H C9 C7 DOUB Y N 49 F0H C6 C7 SING Y N 50 F0H C7 CL8 SING N N 51 F0H C2 H49 SING N N 52 F0H C2 H50 SING N N 53 F0H C3 H51 SING N N 54 F0H C5 H52 SING N N 55 F0H C6 H53 SING N N 56 F0H C11 H54 SING N N 57 F0H C13 H55 SING N N 58 F0H C14 H56 SING N N 59 F0H C16 H57 SING N N 60 F0H C21 H59 SING N N 61 F0H C26 H61 SING N N 62 F0H C27 H62 SING N N 63 F0H C38 H68 SING N N 64 F0H C39 H69 SING N N 65 F0H C39 H70 SING N N 66 F0H C40 H72 SING N N 67 F0H C40 H71 SING N N 68 F0H C42 H75 SING N N 69 F0H C43 H76 SING N N 70 F0H O1 H48 SING N N 71 F0H C20 H58 SING N N 72 F0H N24 H60 SING N N 73 F0H C32 H64 SING N N 74 F0H C32 H63 SING N N 75 F0H C33 H65 SING N N 76 F0H C33 H66 SING N N 77 F0H N34 H67 SING N N 78 F0H C41 H74 SING N N 79 F0H C41 H73 SING N N 80 F0H C44 H77 SING N N 81 F0H C44 H78 SING N N 82 F0H C45 H79 SING N N 83 F0H C45 H80 SING N N 84 F0H C46 H81 SING N N 85 # 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 F0H InChI InChI 1.03 ;InChI=1S/C35H34ClFN6O4/c36-29-12-11-25(20-30(29)37)32(23-44)43-19-15-24(21-33(43)45)31-14-18-39-34(42-31)41-27-13-17-38-26(22-27)8-6-7-16-40-35(46)47-28-9-4-2-1-3-5-10-28/h1-2,11-15,17-22,28,32,44H,3-5,7,9-10,16,23H2,(H,40,46)(H,38,39,41,42)/b2-1-/t28-,32+/m0/s1 ; F0H InChIKey InChI 1.03 ORLWNASDTJFKIF-ABXFUJLBSA-N F0H SMILES_CANONICAL CACTVS 3.385 "OC[C@@H](N1C=CC(=CC1=O)c2ccnc(Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC\C=C/CC4)n2)c5ccc(Cl)c(F)c5" F0H SMILES CACTVS 3.385 "OC[CH](N1C=CC(=CC1=O)c2ccnc(Nc3ccnc(c3)C#CCCNC(=O)O[CH]4CCCC=CCC4)n2)c5ccc(Cl)c(F)c5" F0H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1[C@@H](CO)N2C=CC(=CC2=O)c3ccnc(n3)Nc4ccnc(c4)C#CCCNC(=O)O[C@@H]5CCC/C=C\CC5)F)Cl" F0H SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C(CO)N2C=CC(=CC2=O)c3ccnc(n3)Nc4ccnc(c4)C#CCCNC(=O)OC5CCCC=CCC5)F)Cl" # 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 F0H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F0H "Create component" 2018-05-16 RCSB F0H "Initial release" 2019-01-02 RCSB #