data_F88 # _chem_comp.id F88 _chem_comp.name "~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H23 N5 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 433.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F88 _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 6GQK _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 F88 C1 C1 C 0 1 N N N 29.123 105.729 13.037 -8.677 2.423 0.586 C1 F88 1 F88 C2 C2 C 0 1 Y N N 30.647 104.598 11.398 -7.175 0.669 -0.395 C2 F88 2 F88 C3 C3 C 0 1 Y N N 30.475 103.997 10.150 -6.609 -0.481 0.040 C3 F88 3 F88 C7 C4 C 0 1 Y N N 33.299 100.036 9.116 -1.970 -1.181 -1.125 C7 F88 4 F88 C8 C5 C 0 1 Y N N 34.540 99.889 8.505 -1.507 -0.614 0.055 C8 F88 5 F88 C9 C6 C 0 1 Y N N 35.311 98.766 8.754 -0.202 -0.174 0.144 C9 F88 6 F88 C10 C7 C 0 1 Y N N 34.846 97.783 9.621 0.648 -0.298 -0.945 C10 F88 7 F88 C11 C8 C 0 1 Y N N 33.610 97.922 10.241 0.187 -0.864 -2.125 C11 F88 8 F88 C12 C9 C 0 1 Y N N 32.840 99.045 9.986 -1.119 -1.304 -2.215 C12 F88 9 F88 C13 C10 C 0 1 Y N N 36.795 96.767 10.577 2.816 -0.626 -0.170 C13 F88 10 F88 C14 C11 C 0 1 Y N N 37.376 95.537 11.012 4.138 -0.180 0.054 C14 F88 11 F88 C15 C12 C 0 1 Y N N 36.860 94.236 10.790 4.592 1.059 -0.414 C15 F88 12 F88 C16 C13 C 0 1 Y N N 37.524 93.140 11.269 5.879 1.444 -0.170 C16 F88 13 F88 C19 C14 C 0 1 Y N N 38.590 95.691 11.730 5.016 -1.028 0.776 C19 F88 14 F88 C20 C15 C 0 1 Y N N 38.479 97.964 11.508 3.318 -2.570 0.974 C20 F88 15 F88 C21 C16 C 0 1 N N N 40.603 92.192 13.013 8.872 0.122 1.502 C21 F88 16 F88 C22 C17 C 0 1 N N N 35.864 91.602 10.457 5.382 3.451 -1.345 C22 F88 17 F88 O O1 O 0 1 N N N 31.580 101.582 10.878 -4.010 -0.015 0.125 O F88 18 F88 C6 C18 C 0 1 N N N 31.874 101.963 9.742 -4.278 -0.962 -0.585 C6 F88 19 F88 C5 C19 C 0 1 N N N 31.498 103.346 9.259 -5.713 -1.387 -0.763 C5 F88 20 F88 C4 C20 C 0 1 Y N N 29.101 104.128 9.897 -7.003 -0.678 1.367 C4 F88 21 F88 N1 N1 N 0 1 Y N N 28.466 104.752 10.878 -7.778 0.317 1.716 N1 F88 22 F88 N N2 N 0 1 Y N N 29.437 105.029 11.787 -7.901 1.181 0.621 N F88 23 F88 C C21 C 0 1 N N N 28.777 104.773 14.150 -10.125 2.131 0.984 C F88 24 F88 N2 N3 N 0 1 N N N 32.545 101.202 8.841 -3.293 -1.633 -1.214 N2 F88 25 F88 O1 O2 O 0 1 N N N 35.623 96.655 9.875 1.934 0.136 -0.857 O1 F88 26 F88 N4 N4 N 0 1 Y N N 37.330 97.975 10.819 2.464 -1.811 0.304 N4 F88 27 F88 N3 N5 N 0 1 Y N N 39.153 96.919 11.984 4.556 -2.210 1.212 N3 F88 28 F88 C18 C22 C 0 1 Y N N 39.258 94.543 12.206 6.332 -0.613 1.013 C18 F88 29 F88 C17 C23 C 0 1 Y N N 38.742 93.295 11.984 6.754 0.611 0.542 C17 F88 30 F88 O2 O3 O 0 1 N N N 39.312 92.126 12.402 8.030 1.015 0.771 O2 F88 31 F88 O3 O4 O 0 1 N N N 37.113 91.842 11.116 6.319 2.648 -0.625 O3 F88 32 F88 H1 H1 H 0 1 N N N 29.997 106.324 13.340 -8.245 3.141 1.283 H1 F88 33 F88 H2 H2 H 0 1 N N N 28.266 106.397 12.864 -8.654 2.837 -0.423 H2 F88 34 F88 H3 H3 H 0 1 N N N 31.573 104.697 11.944 -7.061 1.102 -1.378 H3 F88 35 F88 H4 H4 H 0 1 N N N 34.903 100.653 7.834 -2.169 -0.517 0.904 H4 F88 36 F88 H5 H5 H 0 1 N N N 36.273 98.654 8.275 0.158 0.267 1.062 H5 F88 37 F88 H6 H6 H 0 1 N N N 33.252 97.160 10.917 0.849 -0.960 -2.973 H6 F88 38 F88 H7 H7 H 0 1 N N N 31.878 99.155 10.464 -1.478 -1.745 -3.133 H7 F88 39 F88 H8 H8 H 0 1 N N N 35.939 94.109 10.241 3.927 1.708 -0.964 H8 F88 40 F88 H9 H9 H 0 1 N N N 38.917 98.932 11.703 2.980 -3.529 1.339 H9 F88 41 F88 H10 H10 H 0 1 N N N 40.928 91.180 13.294 8.442 -0.058 2.487 H10 F88 42 F88 H11 H11 H 0 1 N N N 41.323 92.624 12.303 8.956 -0.822 0.964 H11 F88 43 F88 H12 H12 H 0 1 N N N 40.551 92.823 13.912 9.862 0.565 1.614 H12 F88 44 F88 H13 H13 H 0 1 N N N 35.675 90.519 10.412 4.528 3.673 -0.705 H13 F88 45 F88 H14 H14 H 0 1 N N N 35.054 92.093 11.017 5.860 4.382 -1.650 H14 F88 46 F88 H15 H15 H 0 1 N N N 35.904 92.010 9.436 5.043 2.910 -2.228 H15 F88 47 F88 H16 H16 H 0 1 N N N 32.402 103.973 9.239 -5.832 -2.414 -0.419 H16 F88 48 F88 H17 H17 H 0 1 N N N 31.084 103.267 8.243 -5.982 -1.324 -1.818 H17 F88 49 F88 H18 H18 H 0 1 N N N 28.616 103.762 9.004 -6.718 -1.509 1.995 H18 F88 50 F88 H19 H19 H 0 1 N N N 28.550 105.341 15.064 -10.556 1.414 0.287 H19 F88 51 F88 H20 H20 H 0 1 N N N 27.899 104.176 13.861 -10.148 1.717 1.992 H20 F88 52 F88 H21 H21 H 0 1 N N N 29.630 104.104 14.337 -10.702 3.056 0.958 H21 F88 53 F88 H22 H22 H 0 1 N N N 32.503 101.495 7.886 -3.500 -2.429 -1.728 H22 F88 54 F88 H23 H23 H 0 1 N N N 40.185 94.650 12.750 7.012 -1.248 1.562 H23 F88 55 # 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 F88 C8 C9 DOUB Y N 1 F88 C8 C7 SING Y N 2 F88 C9 C10 SING Y N 3 F88 N2 C7 SING N N 4 F88 N2 C6 SING N N 5 F88 C7 C12 DOUB Y N 6 F88 C5 C6 SING N N 7 F88 C5 C3 SING N N 8 F88 C10 O1 SING N N 9 F88 C10 C11 DOUB Y N 10 F88 C6 O DOUB N N 11 F88 O1 C13 SING N N 12 F88 C4 C3 SING Y N 13 F88 C4 N1 DOUB Y N 14 F88 C12 C11 SING Y N 15 F88 C3 C2 DOUB Y N 16 F88 C22 O3 SING N N 17 F88 C13 N4 DOUB Y N 18 F88 C13 C14 SING Y N 19 F88 C15 C14 DOUB Y N 20 F88 C15 C16 SING Y N 21 F88 N4 C20 SING Y N 22 F88 N1 N SING Y N 23 F88 C14 C19 SING Y N 24 F88 O3 C16 SING N N 25 F88 C16 C17 DOUB Y N 26 F88 C2 N SING Y N 27 F88 C20 N3 DOUB Y N 28 F88 C19 N3 SING Y N 29 F88 C19 C18 DOUB Y N 30 F88 N C1 SING N N 31 F88 C17 C18 SING Y N 32 F88 C17 O2 SING N N 33 F88 O2 C21 SING N N 34 F88 C1 C SING N N 35 F88 C1 H1 SING N N 36 F88 C1 H2 SING N N 37 F88 C2 H3 SING N N 38 F88 C8 H4 SING N N 39 F88 C9 H5 SING N N 40 F88 C11 H6 SING N N 41 F88 C12 H7 SING N N 42 F88 C15 H8 SING N N 43 F88 C20 H9 SING N N 44 F88 C21 H10 SING N N 45 F88 C21 H11 SING N N 46 F88 C21 H12 SING N N 47 F88 C22 H13 SING N N 48 F88 C22 H14 SING N N 49 F88 C22 H15 SING N N 50 F88 C5 H16 SING N N 51 F88 C5 H17 SING N N 52 F88 C4 H18 SING N N 53 F88 C H19 SING N N 54 F88 C H20 SING N N 55 F88 C H21 SING N N 56 F88 N2 H22 SING N N 57 F88 C18 H23 SING N N 58 # 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 F88 InChI InChI 1.03 "InChI=1S/C23H23N5O4/c1-4-28-13-15(12-26-28)9-22(29)27-16-5-7-17(8-6-16)32-23-18-10-20(30-2)21(31-3)11-19(18)24-14-25-23/h5-8,10-14H,4,9H2,1-3H3,(H,27,29)" F88 InChIKey InChI 1.03 LQRLWWAVCUCERB-UHFFFAOYSA-N F88 SMILES_CANONICAL CACTVS 3.385 "CCn1cc(CC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)cn1" F88 SMILES CACTVS 3.385 "CCn1cc(CC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)cn1" F88 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1cc(cn1)CC(=O)Nc2ccc(cc2)Oc3c4cc(c(cc4ncn3)OC)OC" F88 SMILES "OpenEye OEToolkits" 2.0.6 "CCn1cc(cn1)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 F88 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-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 F88 "Create component" 2018-06-07 EBI F88 "Initial release" 2018-09-19 RCSB #