data_1NV # _chem_comp.id 1NV _chem_comp.name "3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H13 F6 N3 O3" _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 2013-06-28 _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 493.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NV _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 4JTY _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 1NV C1 C1 C 0 1 Y N N -28.085 49.159 54.059 5.750 0.317 0.105 C1 BI 1 1NV C2 C2 C 0 1 Y N N -28.540 49.252 52.696 6.233 1.497 0.643 C2 BI 2 1NV C3 C3 C 0 1 Y N N -28.681 50.533 52.093 5.628 2.701 0.326 C3 BI 3 1NV C4 C4 C 0 1 Y N N -28.379 51.726 52.821 4.540 2.726 -0.529 C4 BI 4 1NV C5 C5 C 0 1 Y N N -27.926 51.635 54.182 4.057 1.546 -1.068 C5 BI 5 1NV C6 C6 C 0 1 Y N N -27.759 50.341 54.833 4.665 0.342 -0.755 C6 BI 6 1NV C7 C7 C 0 1 N N N -27.263 50.206 56.270 4.143 -0.942 -1.346 C7 BI 7 1NV N8 N8 N 0 1 N N N -24.570 47.499 56.288 2.987 -2.966 1.468 N8 BI 8 1NV C9 C9 C 0 1 N N N -25.655 48.242 56.518 3.730 -2.361 0.583 C9 BI 9 1NV N10 N10 N 0 1 N N N -25.839 49.616 56.289 3.233 -1.584 -0.394 N10 BI 10 1NV C11 C11 C 0 1 Y N N -24.667 50.314 55.744 1.870 -1.385 -0.508 C11 BI 11 1NV C12 C12 C 0 1 Y N N -23.419 49.556 55.470 1.023 -2.015 0.423 C12 BI 12 1NV C13 C13 C 0 1 Y N N -22.237 50.178 54.939 -0.356 -1.839 0.343 C13 BI 13 1NV C14 C14 C 0 1 Y N N -22.250 51.578 54.672 -0.882 -1.042 -0.658 C14 BI 14 1NV C15 C15 C 0 1 Y N N -23.446 52.359 54.924 -0.041 -0.420 -1.577 C15 BI 15 1NV C16 C16 C 0 1 Y N N -24.606 51.721 55.446 1.325 -0.589 -1.506 C16 BI 16 1NV C17 C17 C 0 1 N N N -23.407 48.085 55.753 1.645 -2.851 1.465 C17 BI 17 1NV O18 O18 O 0 1 N N N -22.362 47.408 55.528 0.965 -3.423 2.299 O18 BI 18 1NV F19 F19 F 0 1 N N N -22.015 53.751 52.015 -5.557 0.655 -1.852 F19 BI 19 1NV O20 O20 O 0 1 N N N -21.053 52.111 54.176 -2.227 -0.863 -0.743 O20 BI 20 1NV C21 C21 C 0 1 Y N N -20.600 53.360 54.697 -2.817 -0.021 0.145 C21 BI 21 1NV C22 C22 C 0 1 Y N N -20.349 53.569 56.141 -2.065 0.554 1.161 C22 BI 22 1NV C23 C23 C 0 1 Y N N -19.907 54.812 56.635 -2.660 1.412 2.067 C23 BI 23 1NV C24 C24 C 0 1 Y N N -19.695 55.880 55.729 -4.005 1.703 1.969 C24 BI 24 1NV C25 C25 C 0 1 Y N N -19.921 55.738 54.280 -4.769 1.130 0.950 C25 BI 25 1NV C26 C26 C 0 1 Y N N -20.397 54.425 53.720 -4.167 0.269 0.033 C26 BI 26 1NV C27 C27 C 0 1 N N N -20.688 54.083 52.248 -4.984 -0.354 -1.069 C27 BI 27 1NV F28 F28 F 0 1 N N N -29.093 50.626 50.840 6.099 3.853 0.853 F28 BI 28 1NV F29 F29 F 0 1 N N N -19.988 52.982 51.798 -5.997 -1.141 -0.511 F29 BI 29 1NV F30 F30 F 0 1 N N N -20.457 55.118 51.384 -4.159 -1.152 -1.868 F30 BI 30 1NV F31 F31 F 0 1 N N N -27.956 47.910 54.621 6.340 -0.858 0.414 F31 BI 31 1NV F32 F32 F 0 1 N N N -27.652 52.787 54.833 2.994 1.569 -1.902 F32 BI 32 1NV C33 C33 C 0 1 N N N -19.624 56.994 53.536 -6.211 1.439 0.841 C33 BI 33 1NV O34 O34 O 0 1 N N N -20.484 57.864 53.253 -6.888 0.890 -0.005 O34 BI 34 1NV N35 N35 N 0 1 N N N -18.275 56.971 53.248 -6.774 2.332 1.680 N35 BI 35 1NV H1 H1 H 0 1 N N N -28.772 48.358 52.137 7.082 1.479 1.310 H1 BI 36 1NV H2 H2 H 0 1 N N N -28.491 52.692 52.350 4.067 3.665 -0.775 H2 BI 37 1NV H3 H3 H 0 1 N N N -27.252 51.198 56.745 3.607 -0.725 -2.271 H3 BI 38 1NV H4 H4 H 0 1 N N N -27.939 49.541 56.827 4.977 -1.611 -1.558 H4 BI 39 1NV H5 H5 H 0 1 N N N -26.503 47.718 56.935 4.800 -2.492 0.638 H5 BI 40 1NV H6 H6 H 0 1 N N N -21.351 49.592 54.745 -1.009 -2.321 1.055 H6 BI 41 1NV H7 H7 H 0 1 N N N -23.456 53.419 54.717 -0.464 0.200 -2.353 H7 BI 42 1NV H8 H8 H 0 1 N N N -25.484 52.322 55.628 1.969 -0.102 -2.223 H8 BI 43 1NV H9 H9 H 0 1 N N N -20.508 52.752 56.829 -1.012 0.329 1.243 H9 BI 44 1NV H10 H10 H 0 1 N N N -19.732 54.949 57.692 -2.069 1.855 2.856 H10 BI 45 1NV H11 H11 H 0 1 N N N -19.356 56.831 56.113 -4.466 2.373 2.679 H11 BI 46 1NV H12 H12 H 0 1 N N N -17.859 57.727 52.743 -6.233 2.770 2.355 H12 BI 47 1NV H13 H13 H 0 1 N N N -17.714 56.198 53.544 -7.720 2.535 1.608 H13 BI 48 # 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 1NV F28 C3 SING N N 1 1NV F30 C27 SING N N 2 1NV F29 C27 SING N N 3 1NV F19 C27 SING N N 4 1NV C3 C2 DOUB Y N 5 1NV C3 C4 SING Y N 6 1NV C27 C26 SING N N 7 1NV C2 C1 SING Y N 8 1NV C4 C5 DOUB Y N 9 1NV N35 C33 SING N N 10 1NV O34 C33 DOUB N N 11 1NV C33 C25 SING N N 12 1NV C26 C25 DOUB Y N 13 1NV C26 C21 SING Y N 14 1NV C1 F31 SING N N 15 1NV C1 C6 DOUB Y N 16 1NV O20 C14 SING N N 17 1NV O20 C21 SING N N 18 1NV C5 C6 SING Y N 19 1NV C5 F32 SING N N 20 1NV C25 C24 SING Y N 21 1NV C14 C15 DOUB Y N 22 1NV C14 C13 SING Y N 23 1NV C21 C22 DOUB Y N 24 1NV C6 C7 SING N N 25 1NV C15 C16 SING Y N 26 1NV C13 C12 DOUB Y N 27 1NV C16 C11 DOUB Y N 28 1NV C12 C11 SING Y N 29 1NV C12 C17 SING N N 30 1NV O18 C17 DOUB N N 31 1NV C24 C23 DOUB Y N 32 1NV C11 N10 SING N N 33 1NV C17 N8 SING N N 34 1NV C22 C23 SING Y N 35 1NV C7 N10 SING N N 36 1NV N8 C9 DOUB N N 37 1NV N10 C9 SING N N 38 1NV C2 H1 SING N N 39 1NV C4 H2 SING N N 40 1NV C7 H3 SING N N 41 1NV C7 H4 SING N N 42 1NV C9 H5 SING N N 43 1NV C13 H6 SING N N 44 1NV C15 H7 SING N N 45 1NV C16 H8 SING N N 46 1NV C22 H9 SING N N 47 1NV C23 H10 SING N N 48 1NV C24 H11 SING N N 49 1NV N35 H12 SING N N 50 1NV N35 H13 SING N N 51 # 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 1NV SMILES ACDLabs 12.01 "FC(F)(F)c4c(C(=O)N)cccc4Oc3ccc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3" 1NV InChI InChI 1.03 "InChI=1S/C23H13F6N3O3/c24-11-6-16(25)15(17(26)7-11)9-32-10-31-22(34)14-8-12(4-5-18(14)32)35-19-3-1-2-13(21(30)33)20(19)23(27,28)29/h1-8,10H,9H2,(H2,30,33)" 1NV InChIKey InChI 1.03 UJEKCTGHTGBATO-UHFFFAOYSA-N 1NV SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1cccc(Oc2ccc3N(Cc4c(F)cc(F)cc4F)C=NC(=O)c3c2)c1C(F)(F)F" 1NV SMILES CACTVS 3.370 "NC(=O)c1cccc(Oc2ccc3N(Cc4c(F)cc(F)cc4F)C=NC(=O)c3c2)c1C(F)(F)F" 1NV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(F)F)C(=O)N" 1NV SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(F)F)C(=O)N" # 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 1NV "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide" 1NV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[4-oxidanylidene-1-[[2,4,6-tris(fluoranyl)phenyl]methyl]quinazolin-6-yl]oxy-2-(trifluoromethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1NV "Create component" 2013-04-08 RCSB 1NV "Initial release" 2013-07-03 RCSB #