data_BUR # _chem_comp.id BUR _chem_comp.name "1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 F3 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-22 _chem_comp.pdbx_modified_date 2015-03-27 _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 445.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BUR _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 4XNV _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 BUR FAE F1 F 0 1 N N N -22.516 34.054 10.798 -7.360 -1.671 -0.630 FAE BUR 1 BUR CBF C1 C 0 1 N N N -22.766 35.322 10.367 -7.562 -0.410 -0.059 CBF BUR 2 BUR FAF F2 F 0 1 N N N -23.565 35.893 11.261 -7.503 0.569 -1.057 FAF BUR 3 BUR FAG F3 F 0 1 N N N -23.428 35.265 9.109 -8.818 -0.372 0.556 FAG BUR 4 BUR OAW O1 O 0 1 N N N -21.536 36.100 10.285 -6.547 -0.159 0.915 OAW BUR 5 BUR CAZ C2 C 0 1 Y N N -20.594 35.669 9.384 -5.259 -0.161 0.478 CAZ BUR 6 BUR CAQ C3 C 0 1 Y N N -19.564 34.807 9.791 -4.224 0.076 1.371 CAQ BUR 7 BUR CAO C4 C 0 1 Y N N -18.600 34.380 8.866 -2.916 0.075 0.928 CAO BUR 8 BUR CAR C5 C 0 1 Y N N -20.623 36.130 8.058 -4.981 -0.404 -0.859 CAR BUR 9 BUR CAP C6 C 0 1 Y N N -19.660 35.691 7.141 -3.673 -0.411 -1.302 CAP BUR 10 BUR CAY C7 C 0 1 Y N N -18.627 34.812 7.528 -2.637 -0.163 -0.411 CAY BUR 11 BUR NAT N1 N 0 1 N N N -17.633 34.370 6.711 -1.309 -0.170 -0.859 NAT BUR 12 BUR CAX C8 C 0 1 N N N -17.344 34.868 5.473 -0.413 0.683 -0.325 CAX BUR 13 BUR OAD O2 O 0 1 N N N -18.037 35.735 4.931 -0.729 1.387 0.615 OAD BUR 14 BUR NAU N2 N 0 1 N N N -16.306 34.268 4.819 0.834 0.756 -0.832 NAU BUR 15 BUR CBA C9 C 0 1 Y N N -15.808 34.701 3.625 1.799 1.557 -0.208 CBA BUR 16 BUR CAL C10 C 0 1 Y N N -16.550 35.332 2.606 1.427 2.717 0.461 CAL BUR 17 BUR CAJ C11 C 0 1 Y N N -15.928 35.768 1.430 2.418 3.478 1.064 CAJ BUR 18 BUR CAK C12 C 0 1 Y N N -14.555 35.568 1.267 3.733 3.064 0.983 CAK BUR 19 BUR NAS N3 N 0 1 Y N N -13.823 34.942 2.302 4.058 1.958 0.341 NAS BUR 20 BUR CBC C13 C 0 1 Y N N -14.431 34.503 3.432 3.147 1.200 -0.243 CBC BUR 21 BUR OAV O3 O 0 1 N N N -13.763 33.867 4.460 3.527 0.070 -0.892 OAV BUR 22 BUR CBB C14 C 0 1 Y N N -12.541 33.255 4.260 4.835 -0.293 -0.829 CBB BUR 23 BUR CAM C15 C 0 1 Y N N -12.339 32.374 3.182 5.772 0.342 -1.633 CAM BUR 24 BUR CAH C16 C 0 1 Y N N -11.101 31.766 2.977 7.101 -0.029 -1.566 CAH BUR 25 BUR CAI C17 C 0 1 Y N N -10.071 31.974 3.890 7.498 -1.031 -0.700 CAI BUR 26 BUR CAN C18 C 0 1 Y N N -10.282 32.814 4.986 6.567 -1.665 0.101 CAN BUR 27 BUR CBD C19 C 0 1 Y N N -11.508 33.468 5.224 5.237 -1.295 0.042 CBD BUR 28 BUR CBE C20 C 0 1 N N N -11.617 34.333 6.389 4.223 -1.982 0.920 CBE BUR 29 BUR CAC C21 C 0 1 N N N -12.719 33.863 7.356 3.101 -2.554 0.052 CAC BUR 30 BUR CAA C22 C 0 1 N N N -10.304 34.380 7.202 4.901 -3.117 1.690 CAA BUR 31 BUR CAB C23 C 0 1 N N N -11.918 35.783 5.979 3.638 -0.973 1.911 CAB BUR 32 BUR H1 H1 H 0 1 N N N -19.514 34.472 10.817 -4.442 0.261 2.413 H1 BUR 33 BUR H2 H2 H 0 1 N N N -17.821 33.705 9.188 -2.111 0.259 1.624 H2 BUR 34 BUR H3 H3 H 0 1 N N N -21.389 36.824 7.745 -5.787 -0.588 -1.553 H3 BUR 35 BUR H4 H4 H 0 1 N N N -19.709 36.032 6.117 -3.456 -0.596 -2.343 H4 BUR 36 BUR H5 H5 H 0 1 N N N -17.066 33.617 7.045 -1.036 -0.789 -1.554 H5 BUR 37 BUR H6 H6 H 0 1 N N N -15.886 33.464 5.240 1.063 0.253 -1.630 H6 BUR 38 BUR H7 H7 H 0 1 N N N -17.612 35.481 2.734 0.391 3.019 0.509 H7 BUR 39 BUR H8 H8 H 0 1 N N N -16.504 36.254 0.656 2.164 4.385 1.592 H8 BUR 40 BUR H9 H9 H 0 1 N N N -14.059 35.887 0.362 4.506 3.655 1.452 H9 BUR 41 BUR H10 H10 H 0 1 N N N -13.154 32.166 2.504 5.462 1.125 -2.309 H10 BUR 42 BUR H11 H11 H 0 1 N N N -10.942 31.137 2.114 7.830 0.465 -2.191 H11 BUR 43 BUR H12 H12 H 0 1 N N N -9.116 31.489 3.752 8.538 -1.320 -0.650 H12 BUR 44 BUR H13 H13 H 0 1 N N N -9.470 32.969 5.681 6.879 -2.448 0.776 H13 BUR 45 BUR H14 H14 H 0 1 N N N -12.765 34.544 8.219 3.518 -3.273 -0.654 H14 BUR 46 BUR H15 H15 H 0 1 N N N -13.688 33.864 6.836 2.368 -3.051 0.687 H15 BUR 47 BUR H16 H16 H 0 1 N N N -12.491 32.845 7.704 2.618 -1.745 -0.496 H16 BUR 48 BUR H17 H17 H 0 1 N N N -10.433 35.044 8.070 5.701 -2.710 2.309 H17 BUR 49 BUR H18 H18 H 0 1 N N N -10.051 33.367 7.549 4.168 -3.615 2.325 H18 BUR 50 BUR H19 H19 H 0 1 N N N -9.492 34.762 6.566 5.318 -3.836 0.984 H19 BUR 51 BUR H20 H20 H 0 1 N N N -11.994 36.411 6.879 3.033 -0.244 1.372 H20 BUR 52 BUR H21 H21 H 0 1 N N N -11.107 36.159 5.338 3.016 -1.496 2.637 H21 BUR 53 BUR H22 H22 H 0 1 N N N -12.868 35.818 5.426 4.449 -0.460 2.428 H22 BUR 54 # 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 BUR CAK CAJ DOUB Y N 1 BUR CAK NAS SING Y N 2 BUR CAJ CAL SING Y N 3 BUR NAS CBC DOUB Y N 4 BUR CAL CBA DOUB Y N 5 BUR CAH CAM DOUB Y N 6 BUR CAH CAI SING Y N 7 BUR CAM CBB SING Y N 8 BUR CBC CBA SING Y N 9 BUR CBC OAV SING N N 10 BUR CBA NAU SING N N 11 BUR CAI CAN DOUB Y N 12 BUR CBB OAV SING N N 13 BUR CBB CBD DOUB Y N 14 BUR NAU CAX SING N N 15 BUR OAD CAX DOUB N N 16 BUR CAN CBD SING Y N 17 BUR CBD CBE SING N N 18 BUR CAX NAT SING N N 19 BUR CAB CBE SING N N 20 BUR CBE CAA SING N N 21 BUR CBE CAC SING N N 22 BUR NAT CAY SING N N 23 BUR CAP CAY DOUB Y N 24 BUR CAP CAR SING Y N 25 BUR CAY CAO SING Y N 26 BUR CAR CAZ DOUB Y N 27 BUR CAO CAQ DOUB Y N 28 BUR FAG CBF SING N N 29 BUR CAZ CAQ SING Y N 30 BUR CAZ OAW SING N N 31 BUR OAW CBF SING N N 32 BUR CBF FAE SING N N 33 BUR CBF FAF SING N N 34 BUR CAQ H1 SING N N 35 BUR CAO H2 SING N N 36 BUR CAR H3 SING N N 37 BUR CAP H4 SING N N 38 BUR NAT H5 SING N N 39 BUR NAU H6 SING N N 40 BUR CAL H7 SING N N 41 BUR CAJ H8 SING N N 42 BUR CAK H9 SING N N 43 BUR CAM H10 SING N N 44 BUR CAH H11 SING N N 45 BUR CAI H12 SING N N 46 BUR CAN H13 SING N N 47 BUR CAC H14 SING N N 48 BUR CAC H15 SING N N 49 BUR CAC H16 SING N N 50 BUR CAA H17 SING N N 51 BUR CAA H18 SING N N 52 BUR CAA H19 SING N N 53 BUR CAB H20 SING N N 54 BUR CAB H21 SING N N 55 BUR CAB H22 SING N N 56 # 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 BUR SMILES ACDLabs 12.01 "FC(F)(F)Oc1ccc(cc1)NC(=O)Nc3cccnc3Oc2c(cccc2)C(C)(C)C" BUR InChI InChI 1.03 "InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)" BUR InChIKey InChI 1.03 AHFLGPTXSIRAQK-UHFFFAOYSA-N BUR SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1ccccc1Oc2ncccc2NC(=O)Nc3ccc(OC(F)(F)F)cc3" BUR SMILES CACTVS 3.385 "CC(C)(C)c1ccccc1Oc2ncccc2NC(=O)Nc3ccc(OC(F)(F)F)cc3" BUR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)c1ccccc1Oc2c(cccn2)NC(=O)Nc3ccc(cc3)OC(F)(F)F" BUR SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)c1ccccc1Oc2c(cccn2)NC(=O)Nc3ccc(cc3)OC(F)(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 BUR "SYSTEMATIC NAME" ACDLabs 12.01 "1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea" BUR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethyloxy)phenyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BUR "Create component" 2015-01-22 PDBJ BUR "Initial release" 2015-04-01 RCSB #