data_94F # _chem_comp.id 94F _chem_comp.name "1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 Cl F4 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-14 _chem_comp.pdbx_modified_date 2018-04-13 _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 466.859 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94F _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 5YY1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 94F C31 C1 C 0 1 Y N N 16.511 -4.125 24.817 5.564 -0.643 2.282 C31 94F 1 94F C30 C2 C 0 1 Y N N 15.606 -4.260 23.787 6.356 -0.932 1.186 C30 94F 2 94F C32 C3 C 0 1 Y N N 17.840 -3.910 24.531 4.242 -0.285 2.106 C32 94F 3 94F C29 C4 C 0 1 Y N N 16.037 -4.183 22.484 5.832 -0.859 -0.092 C29 94F 4 94F C19 C5 C 0 1 Y N N 21.614 -2.199 22.881 -0.013 -0.488 0.423 C19 94F 5 94F C5 C6 C 0 1 Y N N 23.964 -5.464 22.540 -1.033 3.447 -0.042 C5 94F 6 94F C18 C7 C 0 1 Y N N 22.453 -3.293 22.771 -0.379 0.855 0.263 C18 94F 7 94F C23 C8 C 0 1 Y N N 18.284 -3.829 23.223 3.708 -0.209 0.821 C23 94F 8 94F C22 C9 C 0 1 Y N N 19.692 -3.612 23.019 2.289 0.176 0.626 C22 94F 9 94F C24 C10 C 0 1 Y N N 17.372 -3.972 22.203 4.513 -0.497 -0.280 C24 94F 10 94F C3 C11 C 0 1 Y N N 21.900 -4.565 22.770 0.611 1.867 0.285 C3 94F 11 94F C2 C12 C 0 1 Y N N 20.533 -4.693 22.895 1.955 1.512 0.469 C2 94F 12 94F C20 C13 C 0 1 Y N N 20.247 -2.347 23.012 1.297 -0.817 0.601 C20 94F 13 94F C7 C14 C 0 1 Y N N 23.836 -3.189 22.644 -1.728 1.245 0.075 C7 94F 14 94F C14 C15 C 0 1 N N N 29.536 0.583 20.690 -8.994 -0.825 0.468 C14 94F 15 94F C13 C16 C 0 1 N N N 28.376 1.143 21.474 -7.531 -0.744 0.910 C13 94F 16 94F C12 C17 C 0 1 N N N 27.093 0.850 20.795 -6.636 -0.830 -0.299 C12 94F 17 94F C9 C18 C 0 1 N N N 23.979 -0.953 21.731 -3.417 0.308 -1.259 C9 94F 18 94F C17 C19 C 0 1 N N N 25.969 -2.149 22.595 -3.690 0.521 1.141 C17 94F 19 94F C10 C20 C 0 1 N N N 25.024 -0.390 20.794 -4.405 -0.862 -1.318 C10 94F 20 94F C16 C21 C 0 1 N N N 26.678 -0.809 22.586 -4.689 -0.640 1.181 C16 94F 21 94F C25 C22 C 0 1 N N N 17.826 -3.897 20.794 3.943 -0.417 -1.673 C25 94F 22 94F N4 N1 N 0 1 Y N N 22.652 -5.665 22.653 0.232 3.145 0.129 N4 94F 23 94F N6 N2 N 0 1 Y N N 24.595 -4.289 22.534 -1.993 2.536 -0.070 N6 94F 24 94F N8 N3 N 0 1 N N N 24.523 -1.948 22.642 -2.738 0.307 0.044 N8 94F 25 94F N11 N4 N 0 1 N N N 26.238 0.005 21.476 -5.297 -0.779 -0.151 N11 94F 26 94F O15 O1 O 0 1 N N N 26.847 1.362 19.713 -7.120 -0.946 -1.405 O15 94F 27 94F F1 F1 F 0 1 N N N 19.995 -5.935 22.878 2.915 2.462 0.494 F1 94F 28 94F F26 F2 F 0 1 N N N 16.791 -3.770 19.931 4.934 -0.752 -2.602 F26 94F 29 94F F27 F3 F 0 1 N N N 18.674 -2.862 20.538 2.873 -1.310 -1.790 F27 94F 30 94F F28 F4 F 0 1 N N N 18.495 -5.026 20.445 3.494 0.885 -1.919 F28 94F 31 94F CL CL1 CL 0 0 N N N 19.224 -0.960 23.165 1.742 -2.482 0.806 CL 94F 32 94F H1 H1 H 0 1 N N N 16.179 -4.188 25.843 5.978 -0.701 3.277 H1 94F 33 94F H2 H2 H 0 1 N N N 14.561 -4.426 24.003 7.389 -1.215 1.328 H2 94F 34 94F H3 H3 H 0 1 N N N 18.547 -3.803 25.340 3.623 -0.063 2.963 H3 94F 35 94F H4 H4 H 0 1 N N N 15.328 -4.288 21.676 6.455 -1.085 -0.945 H4 94F 36 94F H5 H5 H 0 1 N N N 22.038 -1.206 22.864 -0.768 -1.260 0.411 H5 94F 37 94F H6 H6 H 0 1 N N N 24.581 -6.345 22.443 -1.303 4.485 -0.165 H6 94F 38 94F H7 H7 H 0 1 N N N 30.477 0.812 21.212 -9.216 0.000 -0.208 H7 94F 39 94F H8 H8 H 0 1 N N N 29.424 -0.507 20.598 -9.166 -1.771 -0.045 H8 94F 40 94F H9 H9 H 0 1 N N N 29.553 1.036 19.688 -9.641 -0.763 1.343 H9 94F 41 94F H10 H10 H 0 1 N N N 28.366 0.690 22.476 -7.359 0.202 1.423 H10 94F 42 94F H11 H11 H 0 1 N N N 28.495 2.233 21.566 -7.309 -1.569 1.586 H11 94F 43 94F H12 H12 H 0 1 N N N 23.555 -0.128 22.322 -2.679 0.201 -2.054 H12 94F 44 94F H13 H13 H 0 1 N N N 23.184 -1.421 21.132 -3.957 1.247 -1.387 H13 94F 45 94F H14 H14 H 0 1 N N N 26.230 -2.706 21.683 -4.226 1.457 0.980 H14 94F 46 94F H15 H15 H 0 1 N N N 26.286 -2.723 23.478 -3.151 0.570 2.087 H15 94F 47 94F H16 H16 H 0 1 N N N 24.603 0.491 20.288 -4.993 -0.799 -2.233 H16 94F 48 94F H17 H17 H 0 1 N N N 25.275 -1.157 20.047 -3.858 -1.804 -1.294 H17 94F 49 94F H18 H18 H 0 1 N N N 27.762 -0.977 22.501 -4.170 -1.561 1.444 H18 94F 50 94F H19 H19 H 0 1 N N N 26.461 -0.281 23.527 -5.464 -0.432 1.920 H19 94F 51 # 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 94F O15 C12 DOUB N N 1 94F F26 C25 SING N N 2 94F F28 C25 SING N N 3 94F F27 C25 SING N N 4 94F C14 C13 SING N N 5 94F C10 N11 SING N N 6 94F C10 C9 SING N N 7 94F C25 C24 SING N N 8 94F C12 C13 SING N N 9 94F C12 N11 SING N N 10 94F N11 C16 SING N N 11 94F C9 N8 SING N N 12 94F C24 C29 DOUB Y N 13 94F C24 C23 SING Y N 14 94F C29 C30 SING Y N 15 94F N6 C5 DOUB Y N 16 94F N6 C7 SING Y N 17 94F C5 N4 SING Y N 18 94F C16 C17 SING N N 19 94F C17 N8 SING N N 20 94F N8 C7 SING N N 21 94F C7 C18 DOUB Y N 22 94F N4 C3 DOUB Y N 23 94F C3 C18 SING Y N 24 94F C3 C2 SING Y N 25 94F C18 C19 SING Y N 26 94F F1 C2 SING N N 27 94F C19 C20 DOUB Y N 28 94F C2 C22 DOUB Y N 29 94F C20 C22 SING Y N 30 94F C20 CL SING N N 31 94F C22 C23 SING N N 32 94F C23 C32 DOUB Y N 33 94F C30 C31 DOUB Y N 34 94F C32 C31 SING Y N 35 94F C31 H1 SING N N 36 94F C30 H2 SING N N 37 94F C32 H3 SING N N 38 94F C29 H4 SING N N 39 94F C19 H5 SING N N 40 94F C5 H6 SING N N 41 94F C14 H7 SING N N 42 94F C14 H8 SING N N 43 94F C14 H9 SING N N 44 94F C13 H10 SING N N 45 94F C13 H11 SING N N 46 94F C9 H12 SING N N 47 94F C9 H13 SING N N 48 94F C17 H14 SING N N 49 94F C17 H15 SING N N 50 94F C10 H16 SING N N 51 94F C10 H17 SING N N 52 94F C16 H18 SING N N 53 94F C16 H19 SING N N 54 # 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 94F InChI InChI 1.03 "InChI=1S/C22H19ClF4N4O/c1-2-17(32)30-7-9-31(10-8-30)21-14-11-16(23)18(19(24)20(14)28-12-29-21)13-5-3-4-6-15(13)22(25,26)27/h3-6,11-12H,2,7-10H2,1H3" 94F InChIKey InChI 1.03 IIOXYCBQJCNGFW-UHFFFAOYSA-N 94F SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F" 94F SMILES CACTVS 3.385 "CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F" 94F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4C(F)(F)F)Cl" 94F SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4C(F)(F)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 94F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-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 94F "Create component" 2017-12-14 PDBJ 94F "Initial release" 2018-04-18 RCSB #