data_F8B # _chem_comp.id F8B _chem_comp.name "~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-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 "C23 H24 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-07 _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 448.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F8B _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 6GQQ _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 F8B C1 C1 C 0 1 N N N 20.250 -1.399 4.543 9.012 -1.649 0.899 C1 F8B 1 F8B C2 C2 C 0 1 N N N 21.395 -1.134 5.501 10.291 -0.815 0.985 C2 F8B 2 F8B C3 C3 C 0 1 Y N N 19.175 -0.341 4.646 7.819 -0.733 0.809 C3 F8B 3 F8B C7 C4 C 0 1 Y N N 13.434 0.516 7.654 1.643 1.086 -1.171 C7 F8B 4 F8B C8 C5 C 0 1 Y N N 14.054 0.581 8.902 1.172 0.636 0.055 C8 F8B 5 F8B C9 C6 C 0 1 Y N N 13.390 0.149 10.037 -0.132 0.197 0.175 C9 F8B 6 F8B C10 C7 C 0 1 Y N N 12.100 -0.354 9.930 -0.971 0.205 -0.930 C10 F8B 7 F8B C11 C8 C 0 1 Y N N 11.474 -0.426 8.689 -0.501 0.655 -2.156 C11 F8B 8 F8B C12 C9 C 0 1 Y N N 12.140 0.009 7.557 0.803 1.095 -2.276 C12 F8B 9 F8B C13 C10 C 0 1 Y N N 11.212 -2.145 11.223 -3.150 0.594 -0.218 C13 F8B 10 F8B C14 C11 C 0 1 Y N N 10.704 -2.599 12.486 -4.473 0.167 0.028 C14 F8B 11 F8B C15 C12 C 0 1 Y N N 10.410 -1.766 13.601 -4.919 -1.113 -0.326 C15 F8B 12 F8B C16 C13 C 0 1 Y N N 9.934 -2.305 14.763 -6.210 -1.473 -0.065 C16 F8B 13 F8B C19 C14 C 0 1 Y N N 10.490 -3.997 12.592 -5.365 1.075 0.654 C19 F8B 14 F8B C20 C15 C 0 1 Y N N 11.221 -4.290 10.450 -3.677 2.639 0.721 C20 F8B 15 F8B C21 C16 C 0 1 N N N 8.908 -5.506 16.231 -9.225 -0.003 1.435 C21 F8B 16 F8B C22 C17 C 0 1 N N N 9.941 -0.198 15.912 -5.699 -3.583 -1.036 C22 F8B 17 F8B O O1 O 0 1 N N N 16.138 0.121 7.043 3.677 0.069 0.211 O F8B 18 F8B C6 C18 C 0 1 N N N 15.405 0.687 6.233 3.946 0.941 -0.587 C6 F8B 19 F8B C5 C19 C 0 1 N N N 15.934 1.171 4.892 5.380 1.358 -0.793 C5 F8B 20 F8B N N1 N 0 1 Y N N 17.324 0.742 4.791 6.248 0.567 0.082 N F8B 21 F8B C4 C20 C 0 1 Y N N 17.827 -0.506 4.716 7.308 -0.175 -0.314 C4 F8B 22 F8B N1 N2 N 0 1 Y N N 18.304 1.656 4.772 6.132 0.455 1.359 N1 F8B 23 F8B N2 N3 N 0 1 Y N N 19.438 1.001 4.682 7.053 -0.315 1.823 N2 F8B 24 F8B C C21 C 0 1 N N N 20.773 -1.500 3.129 9.066 -2.539 -0.345 C F8B 25 F8B N3 N4 N 0 1 N N N 14.085 0.920 6.464 2.964 1.538 -1.291 N3 F8B 26 F8B O1 O2 O 0 1 N N N 11.430 -0.794 11.067 -2.254 -0.228 -0.812 O1 F8B 27 F8B N5 N5 N 0 1 Y N N 11.463 -2.986 10.224 -2.810 1.823 0.143 N5 F8B 28 F8B N4 N6 N 0 1 Y N N 10.752 -4.863 11.559 -4.915 2.295 0.984 N4 F8B 29 F8B C18 C22 C 0 1 Y N N 9.997 -4.530 13.806 -6.683 0.678 0.910 C18 F8B 30 F8B C17 C23 C 0 1 Y N N 9.718 -3.707 14.866 -7.093 -0.576 0.554 C17 F8B 31 F8B O2 O3 O 0 1 N N N 9.237 -4.123 16.078 -8.372 -0.960 0.803 O2 F8B 32 F8B O3 O4 O 0 1 N N N 9.619 -1.592 15.889 -6.645 -2.715 -0.409 O3 F8B 33 F8B H1 H1 H 0 1 N N N 19.801 -2.367 4.810 8.924 -2.273 1.788 H1 F8B 34 F8B H2 H2 H 0 1 N N N 21.006 -1.062 6.527 10.252 -0.181 1.871 H2 F8B 35 F8B H3 H3 H 0 1 N N N 22.121 -1.958 5.441 11.154 -1.478 1.050 H3 F8B 36 F8B H4 H4 H 0 1 N N N 21.889 -0.190 5.229 10.378 -0.191 0.096 H4 F8B 37 F8B H5 H5 H 0 1 N N N 15.058 0.971 8.983 1.825 0.628 0.915 H5 F8B 38 F8B H6 H6 H 0 1 N N N 13.873 0.203 11.002 -0.498 -0.154 1.128 H6 F8B 39 F8B H7 H7 H 0 1 N N N 10.472 -0.820 8.610 -1.154 0.662 -3.016 H7 F8B 40 F8B H8 H8 H 0 1 N N N 11.655 -0.045 6.594 1.168 1.446 -3.230 H8 F8B 41 F8B H9 H9 H 0 1 N N N 10.564 -0.700 13.529 -4.246 -1.811 -0.804 H9 F8B 42 F8B H10 H10 H 0 1 N N N 11.434 -4.958 9.628 -3.346 3.629 1.000 H10 F8B 43 F8B H11 H11 H 0 1 N N N 8.538 -5.685 17.251 -10.215 -0.435 1.576 H11 F8B 44 F8B H12 H12 H 0 1 N N N 8.128 -5.780 15.505 -8.807 0.271 2.404 H12 F8B 45 F8B H13 H13 H 0 1 N N N 9.805 -6.118 16.054 -9.302 0.886 0.808 H13 F8B 46 F8B H14 H14 H 0 1 N N N 9.630 0.235 16.874 -6.173 -4.539 -1.258 H14 F8B 47 F8B H15 H15 H 0 1 N N N 11.026 -0.070 15.787 -5.348 -3.128 -1.963 H15 F8B 48 F8B H16 H16 H 0 1 N N N 9.415 0.313 15.093 -4.853 -3.743 -0.368 H16 F8B 49 F8B H17 H17 H 0 1 N N N 15.874 2.268 4.838 5.661 1.190 -1.832 H17 F8B 50 F8B H18 H18 H 0 1 N N N 15.344 0.731 4.074 5.489 2.415 -0.553 H18 F8B 51 F8B H19 H19 H 0 1 N N N 17.278 -1.436 4.712 7.674 -0.298 -1.323 H19 F8B 52 F8B H20 H20 H 0 1 N N N 21.552 -2.275 3.080 9.153 -1.915 -1.234 H20 F8B 53 F8B H21 H21 H 0 1 N N N 19.948 -1.766 2.451 9.929 -3.202 -0.280 H21 F8B 54 F8B H22 H22 H 0 1 N N N 21.199 -0.532 2.826 8.155 -3.134 -0.407 H22 F8B 55 F8B H23 H23 H 0 1 N N N 13.553 1.396 5.764 3.171 2.279 -1.881 H23 F8B 56 F8B H24 H24 H 0 1 N N N 9.839 -5.594 13.898 -7.373 1.360 1.386 H24 F8B 57 # 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 F8B C C1 SING N N 1 F8B C1 C3 SING N N 2 F8B C1 C2 SING N N 3 F8B C3 N2 SING Y N 4 F8B C3 C4 DOUB Y N 5 F8B N2 N1 DOUB Y N 6 F8B C4 N SING Y N 7 F8B N1 N SING Y N 8 F8B N C5 SING N N 9 F8B C5 C6 SING N N 10 F8B C6 N3 SING N N 11 F8B C6 O DOUB N N 12 F8B N3 C7 SING N N 13 F8B C12 C7 DOUB Y N 14 F8B C12 C11 SING Y N 15 F8B C7 C8 SING Y N 16 F8B C11 C10 DOUB Y N 17 F8B C8 C9 DOUB Y N 18 F8B C10 C9 SING Y N 19 F8B C10 O1 SING N N 20 F8B N5 C20 DOUB Y N 21 F8B N5 C13 SING Y N 22 F8B C20 N4 SING Y N 23 F8B O1 C13 SING N N 24 F8B C13 C14 DOUB Y N 25 F8B N4 C19 DOUB Y N 26 F8B C14 C19 SING Y N 27 F8B C14 C15 SING Y N 28 F8B C19 C18 SING Y N 29 F8B C15 C16 DOUB Y N 30 F8B C18 C17 DOUB Y N 31 F8B C16 C17 SING Y N 32 F8B C16 O3 SING N N 33 F8B C17 O2 SING N N 34 F8B O3 C22 SING N N 35 F8B O2 C21 SING N N 36 F8B C1 H1 SING N N 37 F8B C2 H2 SING N N 38 F8B C2 H3 SING N N 39 F8B C2 H4 SING N N 40 F8B C8 H5 SING N N 41 F8B C9 H6 SING N N 42 F8B C11 H7 SING N N 43 F8B C12 H8 SING N N 44 F8B C15 H9 SING N N 45 F8B C20 H10 SING N N 46 F8B C21 H11 SING N N 47 F8B C21 H12 SING N N 48 F8B C21 H13 SING N N 49 F8B C22 H14 SING N N 50 F8B C22 H15 SING N N 51 F8B C22 H16 SING N N 52 F8B C5 H17 SING N N 53 F8B C5 H18 SING N N 54 F8B C4 H19 SING N N 55 F8B C H20 SING N N 56 F8B C H21 SING N N 57 F8B C H22 SING N N 58 F8B N3 H23 SING N N 59 F8B C18 H24 SING N N 60 # 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 F8B InChI InChI 1.03 "InChI=1S/C23H24N6O4/c1-14(2)19-11-29(28-27-19)12-22(30)26-15-5-7-16(8-6-15)33-23-17-9-20(31-3)21(32-4)10-18(17)24-13-25-23/h5-11,13-14H,12H2,1-4H3,(H,26,30)" F8B InChIKey InChI 1.03 VOSCKXNNVDOPMN-UHFFFAOYSA-N F8B SMILES_CANONICAL CACTVS 3.385 "COc1cc2ncnc(Oc3ccc(NC(=O)Cn4cc(nn4)C(C)C)cc3)c2cc1OC" F8B SMILES CACTVS 3.385 "COc1cc2ncnc(Oc3ccc(NC(=O)Cn4cc(nn4)C(C)C)cc3)c2cc1OC" F8B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cn(nn1)CC(=O)Nc2ccc(cc2)Oc3c4cc(c(cc4ncn3)OC)OC" F8B SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1cn(nn1)CC(=O)Nc2ccc(cc2)Oc3c4cc(c(cc4ncn3)OC)OC" # 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 F8B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-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 F8B "Create component" 2018-06-07 EBI F8B "Initial release" 2018-09-19 RCSB #