data_LJE # _chem_comp.id LJE _chem_comp.name "N-{3-methyl-4-[(3-pyrimidin-4-ylpyridin-2-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H17 F3 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 450.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJE _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 3O50 _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 LJE C1 C1 C 0 1 Y N N 44.247 68.208 20.015 -6.045 -1.904 -1.258 C1 LJE 1 LJE F1 F1 F 0 1 N N N 47.411 70.274 22.138 -8.822 0.357 0.631 F1 LJE 2 LJE N1 N1 N 0 1 Y N N 30.776 68.657 23.032 5.696 -1.089 1.012 N1 LJE 3 LJE O1 O1 O 0 1 N N N 35.028 69.001 22.275 3.504 -0.371 -0.014 O1 LJE 4 LJE C2 C2 C 0 1 Y N N 45.281 68.881 20.782 -6.960 -1.105 -0.595 C2 LJE 5 LJE F2 F2 F 0 1 N N N 46.119 70.120 23.755 -7.296 0.754 2.284 F2 LJE 6 LJE N2 N2 N 0 1 Y N N 30.152 68.493 20.824 7.690 -1.757 1.952 N2 LJE 7 LJE O2 O2 O 0 1 N N N 40.800 71.144 21.616 -2.419 0.617 0.454 O2 LJE 8 LJE C3 C3 C 0 1 Y N N 45.021 69.950 21.737 -6.526 -0.049 0.187 C3 LJE 9 LJE F3 F3 F 0 1 N N N 46.021 71.895 22.510 -7.401 2.139 0.470 F3 LJE 10 LJE N3 N3 N 0 1 Y N N 35.353 69.445 24.616 3.330 1.694 -1.048 N3 LJE 11 LJE C4 C4 C 0 1 Y N N 43.635 70.376 21.936 -5.178 0.214 0.309 C4 LJE 12 LJE N4 N4 N 0 1 N N N 40.433 68.845 21.251 -1.910 -1.087 -0.876 N4 LJE 13 LJE C5 C5 C 0 1 Y N N 42.602 69.690 21.168 -4.250 -0.588 -0.357 C5 LJE 14 LJE C6 C6 C 0 1 Y N N 42.909 68.637 20.231 -4.694 -1.651 -1.144 C6 LJE 15 LJE C7 C7 C 0 1 N N N 46.181 70.582 22.539 -7.529 0.816 0.906 C7 LJE 16 LJE C8 C8 C 0 1 N N N 41.213 70.002 21.361 -2.803 -0.311 -0.231 C8 LJE 17 LJE C9 C9 C 0 1 Y N N 32.079 69.086 22.657 6.224 0.072 0.626 C9 LJE 18 LJE C10 C10 C 0 1 Y N N 29.818 68.360 22.121 6.424 -1.975 1.659 C10 LJE 19 LJE C11 C11 C 0 1 Y N N 31.360 68.898 20.372 8.287 -0.627 1.603 C11 LJE 20 LJE C12 C12 C 0 1 Y N N 32.401 69.221 21.254 7.565 0.335 0.921 C12 LJE 21 LJE C13 C13 C 0 1 Y N N 33.601 69.760 26.157 5.148 3.181 -1.185 C13 LJE 22 LJE C14 C14 C 0 1 Y N N 32.670 69.582 25.089 5.956 2.284 -0.507 C14 LJE 23 LJE C15 C15 C 0 1 Y N N 33.084 69.324 23.735 5.404 1.067 -0.103 C15 LJE 24 LJE C16 C16 C 0 1 Y N N 34.495 69.262 23.542 4.060 0.804 -0.398 C16 LJE 25 LJE C17 C17 C 0 1 Y N N 35.008 69.689 25.907 3.831 2.850 -1.440 C17 LJE 26 LJE C18 C18 C 0 1 Y N N 36.384 68.883 22.048 2.172 -0.547 -0.226 C18 LJE 27 LJE C19 C19 C 0 1 Y N N 37.174 67.713 22.448 1.726 -1.084 -1.425 C19 LJE 28 LJE C20 C20 C 0 1 Y N N 38.563 67.677 22.172 0.374 -1.263 -1.641 C20 LJE 29 LJE C21 C21 C 0 1 Y N N 39.096 68.822 21.504 -0.539 -0.906 -0.658 C21 LJE 30 LJE C22 C22 C 0 1 Y N N 38.293 69.972 21.110 -0.091 -0.369 0.542 C22 LJE 31 LJE C23 C23 C 0 1 Y N N 36.923 70.025 21.377 1.261 -0.195 0.759 C23 LJE 32 LJE C24 C24 C 0 1 N N N 36.619 66.556 23.125 2.717 -1.470 -2.493 C24 LJE 33 LJE H1 H1 H 0 1 N N N 44.483 67.420 19.315 -6.390 -2.729 -1.863 H1 LJE 34 LJE H2 H2 H 0 1 N N N 46.305 68.570 20.635 -8.017 -1.307 -0.687 H2 LJE 35 LJE H4 H4 H 0 1 N N N 43.386 71.169 22.626 -4.841 1.040 0.919 H4 LJE 36 LJE HN4 HN4 H 0 1 N N N 40.880 67.994 20.973 -2.217 -1.771 -1.492 HN4 LJE 37 LJE H6 H6 H 0 1 N N N 42.107 68.165 19.683 -3.981 -2.276 -1.663 H6 LJE 38 LJE H10 H10 H 0 1 N N N 28.834 68.032 22.421 5.969 -2.908 1.960 H10 LJE 39 LJE H11 H11 H 0 1 N N N 31.527 68.974 19.308 9.326 -0.459 1.849 H11 LJE 40 LJE H12 H12 H 0 1 N N N 33.372 69.547 20.911 8.026 1.266 0.623 H12 LJE 41 LJE H13 H13 H 0 1 N N N 33.242 69.949 27.158 5.544 4.131 -1.512 H13 LJE 42 LJE H14 H14 H 0 1 N N N 31.614 69.643 25.306 6.989 2.520 -0.296 H14 LJE 43 LJE H17 H17 H 0 1 N N N 35.742 69.820 26.688 3.200 3.549 -1.969 H17 LJE 44 LJE H20 H20 H 0 1 N N N 39.181 66.836 22.449 0.027 -1.680 -2.575 H20 LJE 45 LJE H22 H22 H 0 1 N N N 38.766 70.799 20.602 -0.801 -0.091 1.308 H22 LJE 46 LJE H23 H23 H 0 1 N N N 36.313 70.870 21.096 1.609 0.219 1.694 H23 LJE 47 LJE H24 H24 H 0 1 N N N 36.285 65.819 22.379 3.018 -2.508 -2.350 H24 LJE 48 LJE H24A H24A H 0 0 N N N 37.388 66.104 23.768 2.257 -1.357 -3.474 H24A LJE 49 LJE H24B H24B H 0 0 N N N 35.763 66.868 23.741 3.594 -0.826 -2.426 H24B LJE 50 # 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 LJE C1 C2 DOUB Y N 1 LJE C1 C6 SING Y N 2 LJE F1 C7 SING N N 3 LJE N1 C9 DOUB Y N 4 LJE N1 C10 SING Y N 5 LJE O1 C16 SING N N 6 LJE O1 C18 SING N N 7 LJE C2 C3 SING Y N 8 LJE F2 C7 SING N N 9 LJE N2 C10 DOUB Y N 10 LJE N2 C11 SING Y N 11 LJE O2 C8 DOUB N N 12 LJE C3 C4 DOUB Y N 13 LJE C3 C7 SING N N 14 LJE F3 C7 SING N N 15 LJE N3 C16 DOUB Y N 16 LJE N3 C17 SING Y N 17 LJE C4 C5 SING Y N 18 LJE N4 C8 SING N N 19 LJE N4 C21 SING N N 20 LJE C5 C6 DOUB Y N 21 LJE C5 C8 SING N N 22 LJE C9 C12 SING Y N 23 LJE C9 C15 SING Y N 24 LJE C11 C12 DOUB Y N 25 LJE C13 C14 SING Y N 26 LJE C13 C17 DOUB Y N 27 LJE C14 C15 DOUB Y N 28 LJE C15 C16 SING Y N 29 LJE C18 C19 DOUB Y N 30 LJE C18 C23 SING Y N 31 LJE C19 C20 SING Y N 32 LJE C19 C24 SING N N 33 LJE C20 C21 DOUB Y N 34 LJE C21 C22 SING Y N 35 LJE C22 C23 DOUB Y N 36 LJE C1 H1 SING N N 37 LJE C2 H2 SING N N 38 LJE C4 H4 SING N N 39 LJE N4 HN4 SING N N 40 LJE C6 H6 SING N N 41 LJE C10 H10 SING N N 42 LJE C11 H11 SING N N 43 LJE C12 H12 SING N N 44 LJE C13 H13 SING N N 45 LJE C14 H14 SING N N 46 LJE C17 H17 SING N N 47 LJE C20 H20 SING N N 48 LJE C22 H22 SING N N 49 LJE C23 H23 SING N N 50 LJE C24 H24 SING N N 51 LJE C24 H24A SING N N 52 LJE C24 H24B SING N N 53 # 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 LJE SMILES ACDLabs 12.01 "FC(F)(F)c1cccc(c1)C(=O)Nc4ccc(Oc2ncccc2c3ncncc3)c(c4)C" LJE SMILES_CANONICAL CACTVS 3.370 "Cc1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1Oc3ncccc3c4ccncn4" LJE SMILES CACTVS 3.370 "Cc1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1Oc3ncccc3c4ccncn4" LJE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(ccc1Oc2c(cccn2)c3ccncn3)NC(=O)c4cccc(c4)C(F)(F)F" LJE SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(ccc1Oc2c(cccn2)c3ccncn3)NC(=O)c4cccc(c4)C(F)(F)F" LJE InChI InChI 1.03 "InChI=1S/C24H17F3N4O2/c1-15-12-18(31-22(32)16-4-2-5-17(13-16)24(25,26)27)7-8-21(15)33-23-19(6-3-10-29-23)20-9-11-28-14-30-20/h2-14H,1H3,(H,31,32)" LJE InChIKey InChI 1.03 OHDDQNLJTAKXQT-UHFFFAOYSA-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 LJE "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-methyl-4-{[3-(pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide" LJE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[3-methyl-4-(3-pyrimidin-4-ylpyridin-2-yl)oxy-phenyl]-3-(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 LJE "Create component" 2010-08-02 RCSB LJE "Modify aromatic_flag" 2011-06-04 RCSB LJE "Modify descriptor" 2011-06-04 RCSB #