data_1NW # _chem_comp.id 1NW _chem_comp.name "3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H16 F6 N4 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 570.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NW _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 4JTZ _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 1NW C1 C1 C 0 1 Y N N -28.307 48.897 54.367 6.978 0.909 0.225 C1 BI 1 1NW C2 C2 C 0 1 Y N N -28.979 49.159 53.142 7.267 2.223 0.549 C2 BI 2 1NW C3 C3 C 0 1 Y N N -29.097 50.498 52.707 6.542 3.254 -0.024 C3 BI 3 1NW C4 C4 C 0 1 Y N N -28.562 51.547 53.478 5.527 2.970 -0.923 C4 BI 4 1NW C5 C5 C 0 1 Y N N -27.904 51.259 54.683 5.238 1.655 -1.247 C5 BI 5 1NW C6 C6 C 0 1 Y N N -27.758 49.943 55.151 5.967 0.625 -0.678 C6 BI 6 1NW C7 C7 C 0 1 N N N -27.028 49.671 56.434 5.656 -0.805 -1.035 C7 BI 7 1NW N8 N8 N 0 1 N N N -24.422 47.012 56.468 4.579 -2.419 2.061 N8 BI 8 1NW C9 C9 C 0 1 N N N -25.518 47.709 56.485 5.297 -1.889 1.110 C9 BI 9 1NW N10 N10 N 0 1 N N N -25.706 49.041 56.159 4.773 -1.382 -0.019 N10 BI 10 1NW C11 C11 C 0 1 Y N N -24.533 49.773 55.710 3.407 -1.401 -0.228 C11 BI 11 1NW C12 C12 C 0 1 Y N N -23.261 49.077 55.657 2.586 -1.962 0.768 C12 BI 12 1NW C13 C13 C 0 1 Y N N -22.054 49.727 55.227 1.206 -2.001 0.594 C13 BI 13 1NW C14 C14 C 0 1 Y N N -22.082 51.088 54.839 0.651 -1.484 -0.563 C14 BI 14 1NW C15 C15 C 0 1 Y N N -23.306 51.798 54.876 1.466 -0.930 -1.546 C15 BI 15 1NW C16 C16 C 0 1 Y N N -24.499 51.146 55.306 2.835 -0.887 -1.383 C16 BI 16 1NW C17 C17 C 0 1 N N N -23.237 47.618 56.069 3.238 -2.497 1.977 C17 BI 17 1NW O18 O18 O 0 1 N N N -22.160 47.003 56.034 2.581 -2.995 2.875 O18 BI 18 1NW F19 F19 F 0 1 N N N -21.990 54.597 52.385 -4.140 -0.759 -2.255 F19 BI 19 1NW O20 O20 O 0 1 N N N -20.865 51.623 54.432 -0.696 -1.517 -0.741 O20 BI 20 1NW C21 C21 C 0 1 Y N N -20.380 52.838 54.931 -1.450 -0.603 -0.076 C21 BI 21 1NW C22 C22 C 0 1 Y N N -19.935 52.910 56.294 -0.851 0.272 0.819 C22 BI 22 1NW C23 C23 C 0 1 Y N N -19.433 54.112 56.831 -1.613 1.204 1.499 C23 BI 23 1NW C24 C24 C 0 1 Y N N -19.358 55.264 56.028 -2.976 1.271 1.290 C24 BI 24 1NW C25 C25 C 0 1 Y N N -19.786 55.240 54.670 -3.588 0.396 0.391 C25 BI 25 1NW C26 C26 C 0 1 Y N N -20.323 54.004 54.062 -2.816 -0.541 -0.297 C26 BI 26 1NW C27 C27 C 0 1 N N N -20.804 53.925 52.592 -3.469 -1.490 -1.269 C27 BI 27 1NW F28 F28 F 0 1 N N N -29.723 50.783 51.552 6.824 4.536 0.292 F28 BI 28 1NW F29 F29 F 0 1 N N N -21.067 52.662 52.152 -4.382 -2.301 -0.587 F29 BI 29 1NW F30 F30 F 0 1 N N N -19.886 54.372 51.678 -2.490 -2.290 -1.868 F30 BI 30 1NW F31 F31 F 0 1 N N N -28.190 47.624 54.783 7.685 -0.096 0.785 F31 BI 31 1NW F32 F32 F 0 1 N N N -27.407 52.265 55.391 4.248 1.378 -2.123 F32 BI 32 1NW C33 C33 C 0 1 N N N -19.635 56.544 53.943 -5.047 0.464 0.166 C33 BI 33 1NW O34 O34 O 0 1 N N N -20.644 57.026 53.441 -5.589 -0.349 -0.558 O34 BI 34 1NW N35 N35 N 0 1 N N N -18.303 57.042 53.945 -5.776 1.428 0.762 N35 BI 35 1NW C36 C36 C 0 1 Y N N -17.746 58.239 53.362 -7.170 1.426 0.641 C36 BI 36 1NW C37 C37 C 0 1 Y N N -16.357 58.437 53.115 -7.968 1.883 1.682 C37 BI 37 1NW N38 N38 N 0 1 Y N N -15.824 59.584 52.546 -9.281 1.883 1.571 N38 BI 38 1NW C39 C39 C 0 1 Y N N -16.702 60.588 52.201 -9.887 1.455 0.481 C39 BI 39 1NW C40 C40 C 0 1 Y N N -18.099 60.503 52.403 -9.160 0.986 -0.598 C40 BI 40 1NW C41 C41 C 0 1 Y N N -18.613 59.316 52.988 -7.777 0.973 -0.527 C41 BI 41 1NW H1 H1 H 0 1 N N N -29.391 48.351 52.556 8.059 2.445 1.250 H1 BI 42 1NW H2 H2 H 0 1 N N N -28.658 52.569 53.143 4.961 3.773 -1.369 H2 BI 43 1NW H3 H3 H 0 1 N N N -26.873 50.619 56.970 5.162 -0.838 -2.007 H3 BI 44 1NW H4 H4 H 0 1 N N N -27.630 48.992 57.056 6.582 -1.378 -1.079 H4 BI 45 1NW H5 H5 H 0 1 N N N -26.404 47.176 56.796 6.369 -1.855 1.237 H5 BI 46 1NW H6 H6 H 0 1 N N N -21.125 49.177 55.200 0.572 -2.431 1.357 H6 BI 47 1NW H7 H7 H 0 1 N N N -23.336 52.836 54.578 1.022 -0.529 -2.446 H7 BI 48 1NW H8 H8 H 0 1 N N N -25.418 51.713 55.328 3.459 -0.455 -2.151 H8 BI 49 1NW H9 H9 H 0 1 N N N -19.986 52.029 56.917 0.215 0.224 0.987 H9 BI 50 1NW H10 H10 H 0 1 N N N -19.106 54.149 57.860 -1.141 1.882 2.195 H10 BI 51 1NW H11 H11 H 0 1 N N N -18.970 56.181 56.447 -3.568 2.000 1.823 H11 BI 52 1NW H12 H12 H 0 1 N N N -17.643 56.468 54.430 -5.335 2.123 1.275 H12 BI 53 1NW H13 H13 H 0 1 N N N -15.676 57.644 53.388 -7.508 2.240 2.591 H13 BI 54 1NW H14 H14 H 0 1 N N N -16.303 61.486 51.753 -10.966 1.468 0.431 H14 BI 55 1NW H15 H15 H 0 1 N N N -18.754 61.315 52.121 -9.665 0.638 -1.487 H15 BI 56 1NW H16 H16 H 0 1 N N N -19.676 59.223 53.154 -7.184 0.612 -1.355 H16 BI 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 1NW F28 C3 SING N N 1 1NW F30 C27 SING N N 2 1NW F29 C27 SING N N 3 1NW C39 C40 DOUB Y N 4 1NW C39 N38 SING Y N 5 1NW F19 C27 SING N N 6 1NW C40 C41 SING Y N 7 1NW N38 C37 DOUB Y N 8 1NW C27 C26 SING N N 9 1NW C3 C2 DOUB Y N 10 1NW C3 C4 SING Y N 11 1NW C41 C36 DOUB Y N 12 1NW C37 C36 SING Y N 13 1NW C2 C1 SING Y N 14 1NW C36 N35 SING N N 15 1NW O34 C33 DOUB N N 16 1NW C4 C5 DOUB Y N 17 1NW C33 N35 SING N N 18 1NW C33 C25 SING N N 19 1NW C26 C25 DOUB Y N 20 1NW C26 C21 SING Y N 21 1NW C1 F31 SING N N 22 1NW C1 C6 DOUB Y N 23 1NW O20 C14 SING N N 24 1NW O20 C21 SING N N 25 1NW C25 C24 SING Y N 26 1NW C5 C6 SING Y N 27 1NW C5 F32 SING N N 28 1NW C14 C15 DOUB Y N 29 1NW C14 C13 SING Y N 30 1NW C15 C16 SING Y N 31 1NW C21 C22 DOUB Y N 32 1NW C6 C7 SING N N 33 1NW C13 C12 DOUB Y N 34 1NW C16 C11 DOUB Y N 35 1NW C12 C11 SING Y N 36 1NW C12 C17 SING N N 37 1NW C11 N10 SING N N 38 1NW C24 C23 DOUB Y N 39 1NW O18 C17 DOUB N N 40 1NW C17 N8 SING N N 41 1NW N10 C7 SING N N 42 1NW N10 C9 SING N N 43 1NW C22 C23 SING Y N 44 1NW N8 C9 DOUB N N 45 1NW C2 H1 SING N N 46 1NW C4 H2 SING N N 47 1NW C7 H3 SING N N 48 1NW C7 H4 SING N N 49 1NW C9 H5 SING N N 50 1NW C13 H6 SING N N 51 1NW C15 H7 SING N N 52 1NW C16 H8 SING N N 53 1NW C22 H9 SING N N 54 1NW C23 H10 SING N N 55 1NW C24 H11 SING N N 56 1NW N35 H12 SING N N 57 1NW C37 H13 SING N N 58 1NW C39 H14 SING N N 59 1NW C40 H15 SING N N 60 1NW C41 H16 SING N N 61 # 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 1NW SMILES ACDLabs 12.01 "FC(F)(F)c5c(C(=O)Nc1cccnc1)cccc5Oc4ccc2c(C(=O)N=CN2Cc3c(F)cc(F)cc3F)c4" 1NW InChI InChI 1.03 "InChI=1S/C28H16F6N4O3/c29-15-9-21(30)20(22(31)10-15)13-38-14-36-26(39)19-11-17(6-7-23(19)38)41-24-5-1-4-18(25(24)28(32,33)34)27(40)37-16-3-2-8-35-12-16/h1-12,14H,13H2,(H,37,40)" 1NW InChIKey InChI 1.03 CIHFVIXMEBGFHF-UHFFFAOYSA-N 1NW SMILES_CANONICAL CACTVS 3.370 "Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(C(=O)Nc5cccnc5)c4C(F)(F)F)ccc23)c(F)c1" 1NW SMILES CACTVS 3.370 "Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(C(=O)Nc5cccnc5)c4C(F)(F)F)ccc23)c(F)c1" 1NW 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)Nc5cccnc5" 1NW 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)Nc5cccnc5" # 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 1NW "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide" 1NW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[4-oxidanylidene-1-[[2,4,6-tris(fluoranyl)phenyl]methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-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 1NW "Create component" 2013-04-08 RCSB 1NW "Initial release" 2013-07-03 RCSB #