data_1NU # _chem_comp.id 1NU _chem_comp.name "1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H12 F6 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-08 _chem_comp.pdbx_modified_date 2013-07-05 _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 450.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NU _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 4JTW _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 1NU C1 C1 C 0 1 Y N N -27.942 49.212 54.494 5.152 -0.038 0.026 C1 BI 1 1NU C2 C2 C 0 1 Y N N -28.438 49.335 53.184 5.760 -1.079 -0.654 C2 BI 2 1NU C3 C3 C 0 1 Y N N -28.533 50.605 52.613 5.241 -2.360 -0.566 C3 BI 3 1NU C4 C4 C 0 1 Y N N -28.149 51.760 53.335 4.114 -2.599 0.202 C4 BI 4 1NU C5 C5 C 0 1 Y N N -27.654 51.611 54.659 3.507 -1.558 0.882 C5 BI 5 1NU C6 C6 C 0 1 Y N N -27.538 50.339 55.267 4.028 -0.278 0.799 C6 BI 6 1NU C7 C7 C 0 1 N N N -26.993 50.204 56.676 3.371 0.854 1.544 C7 BI 7 1NU N8 N8 N 0 1 N N N -24.559 47.373 56.743 2.162 3.176 -1.006 N8 BI 8 1NU C9 C9 C 0 1 N N N -25.552 48.179 56.964 2.917 2.506 -0.180 C9 BI 9 1NU N10 N10 N 0 1 N N N -25.636 49.550 56.736 2.448 1.558 0.649 N10 BI 10 1NU C11 C11 C 0 1 Y N N -24.448 50.171 56.185 1.103 1.241 0.664 C11 BI 11 1NU C12 C12 C 0 1 Y N N -23.293 49.343 55.911 0.244 1.935 -0.208 C12 BI 12 1NU C13 C13 C 0 1 Y N N -22.087 49.870 55.368 -1.118 1.645 -0.224 C13 BI 13 1NU C14 C14 C 0 1 Y N N -21.991 51.231 55.078 -1.615 0.671 0.624 C14 BI 14 1NU C15 C15 C 0 1 Y N N -23.100 52.078 55.330 -0.762 -0.014 1.485 C15 BI 15 1NU C16 C16 C 0 1 Y N N -24.300 51.552 55.873 0.588 0.268 1.508 C16 BI 16 1NU C17 C17 C 0 1 N N N -23.387 47.883 56.216 0.835 2.960 -1.087 C17 BI 17 1NU O18 O18 O 0 1 N N N -22.406 47.168 55.984 0.143 3.595 -1.864 O18 BI 18 1NU F19 F19 F 0 1 N N N -20.082 52.811 52.066 -6.938 -0.909 0.496 F19 BI 19 1NU O20 O20 O 0 1 N N N -20.787 51.662 54.555 -2.942 0.381 0.615 O20 BI 20 1NU C21 C21 C 0 1 Y N N -20.181 52.809 55.064 -3.428 -0.350 -0.423 C21 BI 21 1NU C22 C22 C 0 1 Y N N -19.686 52.883 56.404 -2.599 -0.690 -1.482 C22 BI 22 1NU C23 C23 C 0 1 Y N N -19.076 54.070 56.878 -3.096 -1.433 -2.535 C23 BI 23 1NU C24 C24 C 0 1 Y N N -18.951 55.196 56.022 -4.418 -1.838 -2.535 C24 BI 24 1NU C25 C25 C 0 1 Y N N -19.439 55.139 54.685 -5.247 -1.500 -1.480 C25 BI 25 1NU C26 C26 C 0 1 Y N N -20.064 53.943 54.181 -4.754 -0.762 -0.422 C26 BI 26 1NU C27 C27 C 0 1 N N N -20.589 53.866 52.751 -5.657 -0.395 0.727 C27 BI 27 1NU F28 F28 F 0 1 N N N -28.999 50.717 51.372 5.834 -3.376 -1.230 F28 BI 28 1NU F29 F29 F 0 1 N N N -20.275 54.951 51.977 -5.727 0.998 0.838 F29 BI 29 1NU F30 F30 F 0 1 N N N -21.946 53.729 52.683 -5.146 -0.932 1.913 F30 BI 30 1NU F31 F31 F 0 1 N N N -27.864 47.989 55.000 5.658 1.212 -0.060 F31 BI 31 1NU F32 F32 F 0 1 N N N -27.293 52.708 55.342 2.407 -1.791 1.632 F32 BI 32 1NU H1 H1 H 0 1 N N N -28.741 48.460 52.628 6.639 -0.893 -1.253 H1 BI 33 1NU H2 H2 H 0 1 N N N -28.231 52.739 52.887 3.709 -3.598 0.270 H2 BI 34 1NU H3 H3 H 0 1 N N N -26.915 51.209 57.117 2.818 0.456 2.395 H3 BI 35 1NU H4 H4 H 0 1 N N N -27.698 49.599 57.265 4.133 1.548 1.898 H4 BI 36 1NU H5 H5 H 0 1 N N N -26.437 47.723 57.383 3.974 2.724 -0.162 H5 BI 37 1NU H6 H6 H 0 1 N N N -21.248 49.217 55.181 -1.780 2.175 -0.892 H6 BI 38 1NU H7 H7 H 0 1 N N N -23.030 53.132 55.107 -1.161 -0.772 2.142 H7 BI 39 1NU H8 H8 H 0 1 N N N -25.128 52.221 56.056 1.242 -0.269 2.180 H8 BI 40 1NU H9 H9 H 0 1 N N N -19.778 52.029 57.058 -1.567 -0.375 -1.483 H9 BI 41 1NU H10 H10 H 0 1 N N N -18.706 54.119 57.891 -2.451 -1.698 -3.360 H10 BI 42 1NU H11 H11 H 0 1 N N N -18.484 56.099 56.386 -4.805 -2.418 -3.360 H11 BI 43 1NU H12 H12 H 0 1 N N N -19.339 56.001 54.043 -6.279 -1.817 -1.482 H12 BI 44 # 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 1NU F28 C3 SING N N 1 1NU F29 C27 SING N N 2 1NU F19 C27 SING N N 3 1NU C3 C2 DOUB Y N 4 1NU C3 C4 SING Y N 5 1NU F30 C27 SING N N 6 1NU C27 C26 SING N N 7 1NU C2 C1 SING Y N 8 1NU C4 C5 DOUB Y N 9 1NU C26 C25 DOUB Y N 10 1NU C26 C21 SING Y N 11 1NU C1 F31 SING N N 12 1NU C1 C6 DOUB Y N 13 1NU O20 C21 SING N N 14 1NU O20 C14 SING N N 15 1NU C5 C6 SING Y N 16 1NU C5 F32 SING N N 17 1NU C25 C24 SING Y N 18 1NU C21 C22 DOUB Y N 19 1NU C14 C15 DOUB Y N 20 1NU C14 C13 SING Y N 21 1NU C6 C7 SING N N 22 1NU C15 C16 SING Y N 23 1NU C13 C12 DOUB Y N 24 1NU C16 C11 DOUB Y N 25 1NU C12 C11 SING Y N 26 1NU C12 C17 SING N N 27 1NU O18 C17 DOUB N N 28 1NU C24 C23 DOUB Y N 29 1NU C11 N10 SING N N 30 1NU C17 N8 SING N N 31 1NU C22 C23 SING Y N 32 1NU C7 N10 SING N N 33 1NU N10 C9 SING N N 34 1NU N8 C9 DOUB N N 35 1NU C2 H1 SING N N 36 1NU C4 H2 SING N N 37 1NU C7 H3 SING N N 38 1NU C7 H4 SING N N 39 1NU C9 H5 SING N N 40 1NU C13 H6 SING N N 41 1NU C15 H7 SING N N 42 1NU C16 H8 SING N N 43 1NU C22 H9 SING N N 44 1NU C23 H10 SING N N 45 1NU C24 H11 SING N N 46 1NU C25 H12 SING N N 47 # 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 1NU SMILES ACDLabs 12.01 "FC(F)(F)c4ccccc4Oc3ccc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3" 1NU InChI InChI 1.03 "InChI=1S/C22H12F6N2O2/c23-12-7-17(24)15(18(25)8-12)10-30-11-29-21(31)14-9-13(5-6-19(14)30)32-20-4-2-1-3-16(20)22(26,27)28/h1-9,11H,10H2" 1NU InChIKey InChI 1.03 SELQSCGULJIZPA-UHFFFAOYSA-N 1NU SMILES_CANONICAL CACTVS 3.370 "Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(F)(F)F)ccc23)c(F)c1" 1NU SMILES CACTVS 3.370 "Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(F)(F)F)ccc23)c(F)c1" 1NU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(F)(F)F)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F" 1NU SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(F)(F)F)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F" # 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 1NU "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one" 1NU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[2-(trifluoromethyl)phenoxy]-1-[[2,4,6-tris(fluoranyl)phenyl]methyl]quinazolin-4-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 1NU "Create component" 2013-04-08 RCSB 1NU "Initial release" 2013-07-10 RCSB #