data_1YP # _chem_comp.id 1YP _chem_comp.name "1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin-6-yl}urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 F3 N7 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-06 _chem_comp.pdbx_modified_date 2013-10-25 _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 477.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1YP _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 4LPB _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 1YP C1 C1 C 0 1 N N N 19.601 34.051 1.587 8.281 -3.985 0.464 C1 1YP 1 1YP C2 C2 C 0 1 N N N 19.261 32.609 1.873 6.767 -4.069 0.262 C2 1YP 2 1YP C3 C3 C 0 1 N N N 17.643 31.609 3.439 4.867 -2.548 0.139 C3 1YP 3 1YP N6 N6 N 0 1 N N N 10.069 30.742 11.867 -5.483 -3.310 1.610 N6 1YP 4 1YP C7 C7 C 0 1 Y N N 14.103 29.714 6.628 0.323 -0.800 -0.636 C7 1YP 5 1YP C8 C8 C 0 1 Y N N 13.788 30.960 6.139 0.962 -2.030 -0.749 C8 1YP 6 1YP C9 C9 C 0 1 Y N N 13.127 29.065 7.479 -1.122 -0.672 -0.937 C9 1YP 7 1YP C10 C10 C 0 1 Y N N 12.520 29.698 8.545 -2.065 -1.398 -0.207 C10 1YP 8 1YP C11 C11 C 0 1 Y N N 11.566 28.991 9.246 -3.415 -1.240 -0.532 C11 1YP 9 1YP C12 C12 C 0 1 Y N N 11.246 27.704 8.889 -3.766 -0.369 -1.565 C12 1YP 10 1YP C13 C13 C 0 1 Y N N 12.715 27.778 7.195 -1.561 0.180 -1.951 C13 1YP 11 1YP C14 C14 C 0 1 N N N 10.850 29.599 10.364 -4.457 -1.985 0.208 C14 1YP 12 1YP C15 C15 C 0 1 N N N 9.323 29.590 11.815 -6.422 -2.720 0.841 C15 1YP 13 1YP C16 C16 C 0 1 Y N N 15.755 27.867 6.670 0.438 1.649 -0.082 C16 1YP 14 1YP C19 C19 C 0 1 N N N 15.815 25.341 9.204 0.947 5.208 0.491 C19 1YP 15 1YP N1 N1 N 0 1 N N N 17.948 32.525 2.460 6.195 -2.721 0.296 N1 1YP 16 1YP O1 O1 O 0 1 N N N 18.363 30.674 3.756 4.145 -3.511 -0.031 O1 1YP 17 1YP N2 N2 N 0 1 N N N 16.421 31.912 3.998 4.340 -1.308 0.170 N2 1YP 18 1YP C4 C4 C 0 1 Y N N 15.667 31.129 4.894 2.986 -1.119 -0.098 C4 1YP 19 1YP C5 C5 C 0 1 Y N N 16.086 29.886 5.325 2.430 0.144 0.047 C5 1YP 20 1YP C6 C6 C 0 1 Y N N 15.304 29.165 6.209 1.072 0.323 -0.224 C6 1YP 21 1YP N3 N3 N 0 1 Y N N 14.527 31.686 5.301 2.247 -2.150 -0.482 N3 1YP 22 1YP N4 N4 N 0 1 Y N N 11.807 27.062 7.865 -2.843 0.297 -2.230 N4 1YP 23 1YP N5 N5 N 0 1 N N N 11.039 30.738 10.929 -4.240 -2.818 1.185 N5 1YP 24 1YP O2 O2 O 0 1 N N N 8.372 29.282 12.518 -7.625 -2.892 0.914 O2 1YP 25 1YP O3 O3 O 0 1 N N N 9.837 28.825 10.821 -5.786 -1.909 -0.020 O3 1YP 26 1YP N7 N7 N 0 1 Y N N 15.473 27.337 7.841 1.067 2.769 0.139 N7 1YP 27 1YP C17 C17 C 0 1 Y N N 16.038 26.094 7.964 0.337 3.854 0.236 C17 1YP 28 1YP C18 C18 C 0 1 Y N N 16.760 25.676 6.871 -0.983 3.684 0.095 C18 1YP 29 1YP S1 S1 S 0 1 Y N N 16.733 26.885 5.656 -1.291 1.973 -0.193 S1 1YP 30 1YP F1 F1 F 0 1 N N N 16.444 24.136 9.180 0.540 6.099 -0.509 F1 1YP 31 1YP F2 F2 F 0 1 N N N 16.236 26.014 10.305 0.525 5.683 1.737 F2 1YP 32 1YP F3 F3 F 0 1 N N N 14.491 25.094 9.381 2.342 5.101 0.480 F3 1YP 33 1YP H1 H1 H 0 1 N N N 20.604 34.110 1.139 8.708 -4.988 0.438 H1 1YP 34 1YP H2 H2 H 0 1 N N N 18.862 34.470 0.888 8.721 -3.383 -0.332 H2 1YP 35 1YP H3 H3 H 0 1 N N N 19.584 34.625 2.525 8.495 -3.524 1.428 H3 1YP 36 1YP H4 H4 H 0 1 N N N 19.279 32.036 0.934 6.554 -4.530 -0.702 H4 1YP 37 1YP H5 H5 H 0 1 N N N 20.001 32.191 2.571 6.327 -4.670 1.057 H5 1YP 38 1YP H6 H6 H 0 1 N N N 9.914 31.487 12.516 -5.638 -3.949 2.324 H6 1YP 39 1YP H7 H7 H 0 1 N N N 12.853 31.391 6.465 0.398 -2.897 -1.058 H7 1YP 40 1YP H8 H8 H 0 1 N N N 12.782 30.709 8.820 -1.760 -2.064 0.586 H8 1YP 41 1YP H9 H9 H 0 1 N N N 10.499 27.184 9.470 -4.806 -0.241 -1.824 H9 1YP 42 1YP H10 H10 H 0 1 N N N 13.175 27.300 6.342 -0.839 0.749 -2.518 H10 1YP 43 1YP H11 H11 H 0 1 N N N 17.236 33.153 2.145 6.771 -1.952 0.432 H11 1YP 44 1YP H12 H12 H 0 1 N N N 16.022 32.791 3.737 4.904 -0.547 0.379 H12 1YP 45 1YP H13 H13 H 0 1 N N N 17.022 29.478 4.973 3.039 0.978 0.365 H13 1YP 46 1YP H14 H14 H 0 1 N N N 17.269 24.727 6.790 -1.731 4.462 0.146 H14 1YP 47 # 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 1YP C1 C2 SING N N 1 1YP C2 N1 SING N N 2 1YP N1 C3 SING N N 3 1YP C3 O1 DOUB N N 4 1YP C3 N2 SING N N 5 1YP N2 C4 SING N N 6 1YP C4 N3 DOUB Y N 7 1YP C4 C5 SING Y N 8 1YP N3 C8 SING Y N 9 1YP C5 C6 DOUB Y N 10 1YP S1 C16 SING Y N 11 1YP S1 C18 SING Y N 12 1YP C8 C7 DOUB Y N 13 1YP C6 C7 SING Y N 14 1YP C6 C16 SING N N 15 1YP C7 C9 SING N N 16 1YP C16 N7 DOUB Y N 17 1YP C18 C17 DOUB Y N 18 1YP C13 C9 DOUB Y N 19 1YP C13 N4 SING Y N 20 1YP C9 C10 SING Y N 21 1YP N7 C17 SING Y N 22 1YP N4 C12 DOUB Y N 23 1YP C17 C19 SING N N 24 1YP C10 C11 DOUB Y N 25 1YP C12 C11 SING Y N 26 1YP F1 C19 SING N N 27 1YP C19 F3 SING N N 28 1YP C19 F2 SING N N 29 1YP C11 C14 SING N N 30 1YP C14 O3 SING N N 31 1YP C14 N5 DOUB N N 32 1YP O3 C15 SING N N 33 1YP N5 N6 SING N N 34 1YP C15 N6 SING N N 35 1YP C15 O2 DOUB N N 36 1YP C1 H1 SING N N 37 1YP C1 H2 SING N N 38 1YP C1 H3 SING N N 39 1YP C2 H4 SING N N 40 1YP C2 H5 SING N N 41 1YP N6 H6 SING N N 42 1YP C8 H7 SING N N 43 1YP C10 H8 SING N N 44 1YP C12 H9 SING N N 45 1YP C13 H10 SING N N 46 1YP N1 H11 SING N N 47 1YP N2 H12 SING N N 48 1YP C5 H13 SING N N 49 1YP C18 H14 SING N N 50 # 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 1YP SMILES ACDLabs 12.01 "O=C1OC(=NN1)c4cc(c2cnc(NC(=O)NCC)cc2c3nc(cs3)C(F)(F)F)cnc4" 1YP InChI InChI 1.03 "InChI=1S/C19H14F3N7O3S/c1-2-24-17(30)27-14-4-11(16-26-13(8-33-16)19(20,21)22)12(7-25-14)9-3-10(6-23-5-9)15-28-29-18(31)32-15/h3-8H,2H2,1H3,(H,29,31)(H2,24,25,27,30)" 1YP InChIKey InChI 1.03 VIHKUWHFUWMXKJ-UHFFFAOYSA-N 1YP SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C4=NNC(=O)O4" 1YP SMILES CACTVS 3.385 "CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C4=NNC(=O)O4" 1YP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C3=NNC(=O)O3)c4nc(cs4)C(F)(F)F" 1YP SMILES "OpenEye OEToolkits" 1.7.6 "CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C3=NNC(=O)O3)c4nc(cs4)C(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 1YP "SYSTEMATIC NAME" ACDLabs 12.01 "1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin-6-yl}urea" 1YP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-ethyl-3-[5-[5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]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 1YP "Create component" 2013-08-06 RCSB 1YP "Initial release" 2013-10-30 RCSB #