data_F8H # _chem_comp.id F8H _chem_comp.name "~{N}-[4-[[5-fluoranyl-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 F N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-07 _chem_comp.pdbx_modified_date 2018-09-14 _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 479.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F8H _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 6GQM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 F8H C1 C1 C 0 1 N N N 28.226 103.779 12.334 9.677 -2.051 -0.751 C1 F8H 1 F8H C2 C2 C 0 1 N N N 28.284 102.761 13.462 10.644 -1.101 -1.460 C2 F8H 2 F8H C3 C3 C 0 1 Y N N 28.764 103.222 11.014 8.609 -1.250 -0.051 C3 F8H 3 F8H N6 N1 N 0 1 Y N N 36.909 96.496 9.900 -1.756 1.054 -1.543 N6 F8H 4 F8H C7 C4 C 0 1 Y N N 32.795 98.643 8.297 2.540 1.600 0.600 C7 F8H 5 F8H C8 C5 C 0 1 Y N N 34.094 98.575 7.818 2.152 0.498 1.350 C8 F8H 6 F8H C9 C6 C 0 1 Y N N 34.860 97.450 8.042 0.824 0.123 1.390 C9 F8H 7 F8H C10 C7 C 0 1 Y N N 34.340 96.374 8.759 -0.124 0.847 0.679 C10 F8H 8 F8H C11 C8 C 0 1 Y N N 33.040 96.442 9.252 0.265 1.949 -0.072 C11 F8H 9 F8H C12 C9 C 0 1 Y N N 32.272 97.570 9.023 1.593 2.324 -0.111 C12 F8H 10 F8H C13 C10 C 0 1 Y N N 36.363 95.304 9.621 -2.271 0.647 -0.390 C13 F8H 11 F8H C14 C11 C 0 1 Y N N 37.004 94.064 10.010 -3.662 0.402 -0.328 C14 F8H 12 F8H C15 C12 C 0 1 Y N N 38.245 94.230 10.698 -4.430 0.605 -1.502 C15 F8H 13 F8H C16 C13 C 0 1 Y N N 38.963 93.090 11.128 -5.809 0.372 -1.469 C16 F8H 14 F8H C19 C14 C 0 1 Y N N 36.572 92.733 9.796 -4.289 -0.029 0.850 C19 F8H 15 F8H C20 C15 C 0 1 N N N 40.353 90.794 11.963 -8.289 -0.717 0.982 C20 F8H 16 F8H C21 C16 C 0 1 N N N 40.742 89.456 12.488 -9.798 -0.920 0.827 C21 F8H 17 F8H C22 C17 C 0 1 N N N 40.187 87.914 14.196 -11.429 -2.258 -0.310 C22 F8H 18 F8H F F1 F 0 1 N N N 35.406 92.543 9.145 -3.563 -0.224 1.973 F F8H 19 F8H C18 C18 C 0 1 Y N N 37.255 91.636 10.212 -5.636 -0.250 0.857 C18 F8H 20 F8H C17 C19 C 0 1 Y N N 38.458 91.831 10.880 -6.398 -0.052 -0.296 C17 F8H 21 F8H O1 O1 O 0 1 N N N 39.095 90.678 11.268 -7.737 -0.280 -0.262 O1 F8H 22 F8H O2 O2 O 0 1 N N N 39.787 89.057 13.454 -10.043 -1.986 -0.092 O2 F8H 23 F8H N5 N2 N 0 1 Y N N 38.785 95.465 10.964 -3.807 1.019 -2.616 N5 F8H 24 F8H C23 C20 C 0 1 Y N N 38.077 96.491 10.551 -2.512 1.230 -2.615 C23 F8H 25 F8H N4 N3 N 0 1 N N N 35.173 95.268 8.959 -1.470 0.467 0.719 N4 F8H 26 F8H N3 N4 N 0 1 N N N 32.109 99.847 8.025 3.887 1.984 0.564 N3 F8H 27 F8H C6 C21 C 0 1 N N N 31.452 100.580 8.958 4.856 1.047 0.567 C6 F8H 28 F8H O O3 O 0 1 N N N 31.258 100.189 10.107 4.565 -0.125 0.679 O F8H 29 F8H C5 C22 C 0 1 N N N 30.922 101.920 8.474 6.300 1.455 0.432 C5 F8H 30 F8H N N5 N 0 1 Y N N 29.902 102.438 9.374 7.150 0.262 0.464 N F8H 31 F8H C4 C23 C 0 1 Y N N 30.017 102.843 10.649 8.056 -0.091 -0.477 C4 F8H 32 F8H N1 N6 N 0 1 Y N N 28.634 102.553 8.954 7.160 -0.632 1.390 N1 F8H 33 F8H N2 N7 N 0 1 Y N N 27.941 103.033 9.958 8.018 -1.549 1.112 N2 F8H 34 F8H C C24 C 0 1 N N N 28.977 105.018 12.722 9.027 -2.978 -1.780 C F8H 35 F8H H1 H1 H 0 1 N N N 27.172 104.052 12.179 10.223 -2.646 -0.020 H1 F8H 36 F8H H2 H2 H 0 1 N N N 27.887 103.211 14.384 10.097 -0.505 -2.192 H2 F8H 37 F8H H3 H3 H 0 1 N N N 27.680 101.882 13.194 11.107 -0.440 -0.728 H3 F8H 38 F8H H4 H4 H 0 1 N N N 29.327 102.453 13.624 11.416 -1.680 -1.967 H4 F8H 39 F8H H5 H5 H 0 1 N N N 34.508 99.406 7.267 2.889 -0.066 1.903 H5 F8H 40 F8H H6 H6 H 0 1 N N N 35.869 97.403 7.659 0.523 -0.735 1.974 H6 F8H 41 F8H H7 H7 H 0 1 N N N 32.631 95.615 9.813 -0.472 2.513 -0.624 H7 F8H 42 F8H H8 H8 H 0 1 N N N 31.264 97.621 9.407 1.895 3.181 -0.695 H8 F8H 43 F8H H9 H9 H 0 1 N N N 39.902 93.205 11.648 -6.407 0.522 -2.355 H9 F8H 44 F8H H10 H10 H 0 1 N N N 41.126 91.157 11.269 -8.100 0.035 1.748 H10 F8H 45 F8H H11 H11 H 0 1 N N N 40.249 91.502 12.798 -7.824 -1.659 1.274 H11 F8H 46 F8H H12 H12 H 0 1 N N N 40.764 88.727 11.665 -10.233 -1.167 1.795 H12 F8H 47 F8H H13 H13 H 0 1 N N N 41.737 89.515 12.953 -10.250 -0.003 0.449 H13 F8H 48 F8H H14 H14 H 0 1 N N N 39.405 87.658 14.926 -11.898 -2.534 0.635 H14 F8H 49 F8H H15 H15 H 0 1 N N N 40.341 87.067 13.511 -11.915 -1.369 -0.711 H15 F8H 50 F8H H16 H16 H 0 1 N N N 41.126 88.131 14.726 -11.531 -3.080 -1.019 H16 F8H 51 F8H H17 H17 H 0 1 N N N 36.875 90.642 10.029 -6.117 -0.583 1.765 H17 F8H 52 F8H H18 H18 H 0 1 N N N 38.495 97.463 10.766 -2.043 1.562 -3.529 H18 F8H 53 F8H H19 H19 H 0 1 N N N 34.874 94.388 8.590 -1.840 0.076 1.526 H19 F8H 54 F8H H20 H20 H 0 1 N N N 32.108 100.181 7.082 4.122 2.925 0.537 H20 F8H 55 F8H H21 H21 H 0 1 N N N 31.754 102.638 8.423 6.443 1.978 -0.513 H21 F8H 56 F8H H22 H22 H 0 1 N N N 30.486 101.793 7.472 6.569 2.115 1.257 H22 F8H 57 F8H H23 H23 H 0 1 N N N 30.912 102.863 11.254 8.291 0.445 -1.385 H23 F8H 58 F8H H24 H24 H 0 1 N N N 28.579 105.406 13.671 9.799 -3.557 -2.287 H24 F8H 59 F8H H25 H25 H 0 1 N N N 30.044 104.778 12.842 8.338 -3.655 -1.275 H25 F8H 60 F8H H26 H26 H 0 1 N N N 28.859 105.779 11.937 8.480 -2.383 -2.511 H26 F8H 61 # 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 F8H C8 C9 DOUB Y N 1 F8H C8 C7 SING Y N 2 F8H N3 C7 SING N N 3 F8H N3 C6 SING N N 4 F8H C9 C10 SING Y N 5 F8H C7 C12 DOUB Y N 6 F8H C5 C6 SING N N 7 F8H C5 N SING N N 8 F8H C10 N4 SING N N 9 F8H C10 C11 DOUB Y N 10 F8H N1 N SING Y N 11 F8H N1 N2 DOUB Y N 12 F8H C6 O DOUB N N 13 F8H N4 C13 SING N N 14 F8H C12 C11 SING Y N 15 F8H F C19 SING N N 16 F8H N C4 SING Y N 17 F8H C13 N6 DOUB Y N 18 F8H C13 C14 SING Y N 19 F8H C19 C14 DOUB Y N 20 F8H C19 C18 SING Y N 21 F8H N6 C23 SING Y N 22 F8H N2 C3 SING Y N 23 F8H C14 C15 SING Y N 24 F8H C18 C17 DOUB Y N 25 F8H C23 N5 DOUB Y N 26 F8H C4 C3 DOUB Y N 27 F8H C15 N5 SING Y N 28 F8H C15 C16 DOUB Y N 29 F8H C17 C16 SING Y N 30 F8H C17 O1 SING N N 31 F8H C3 C1 SING N N 32 F8H O1 C20 SING N N 33 F8H C20 C21 SING N N 34 F8H C1 C SING N N 35 F8H C1 C2 SING N N 36 F8H C21 O2 SING N N 37 F8H O2 C22 SING N N 38 F8H C1 H1 SING N N 39 F8H C2 H2 SING N N 40 F8H C2 H3 SING N N 41 F8H C2 H4 SING N N 42 F8H C8 H5 SING N N 43 F8H C9 H6 SING N N 44 F8H C11 H7 SING N N 45 F8H C12 H8 SING N N 46 F8H C16 H9 SING N N 47 F8H C20 H10 SING N N 48 F8H C20 H11 SING N N 49 F8H C21 H12 SING N N 50 F8H C21 H13 SING N N 51 F8H C22 H14 SING N N 52 F8H C22 H15 SING N N 53 F8H C22 H16 SING N N 54 F8H C18 H17 SING N N 55 F8H C23 H18 SING N N 56 F8H N4 H19 SING N N 57 F8H N3 H20 SING N N 58 F8H C5 H21 SING N N 59 F8H C5 H22 SING N N 60 F8H C4 H23 SING N N 61 F8H C H24 SING N N 62 F8H C H25 SING N N 63 F8H C H26 SING N N 64 # 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 F8H InChI InChI 1.03 "InChI=1S/C24H26FN7O3/c1-15(2)21-12-32(31-30-21)13-22(33)28-16-4-6-17(7-5-16)29-24-23-19(25)10-18(35-9-8-34-3)11-20(23)26-14-27-24/h4-7,10-12,14-15H,8-9,13H2,1-3H3,(H,28,33)(H,26,27,29)" F8H InChIKey InChI 1.03 FLJOFQUXYAWOPE-UHFFFAOYSA-N F8H SMILES_CANONICAL CACTVS 3.385 "COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(nn4)C(C)C)cc3)ncnc2c1" F8H SMILES CACTVS 3.385 "COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(nn4)C(C)C)cc3)ncnc2c1" F8H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cn(nn1)CC(=O)Nc2ccc(cc2)Nc3c4c(cc(cc4F)OCCOC)ncn3" F8H SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1cn(nn1)CC(=O)Nc2ccc(cc2)Nc3c4c(cc(cc4F)OCCOC)ncn3" # 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 F8H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[[5-fluoranyl-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F8H "Create component" 2018-06-07 EBI F8H "Initial release" 2018-09-19 RCSB #