data_C52 # _chem_comp.id C52 _chem_comp.name "3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H15 F3 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-01 _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 396.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C52 _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 3CPC _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 C52 C8 C8 C 0 1 Y N N 26.600 4.856 20.314 -2.802 -0.159 0.742 C8 C52 1 C52 C3 C3 C 0 1 Y N N 25.489 4.836 21.153 -4.037 0.463 0.516 C3 C52 2 C52 C4 C4 C 0 1 Y N N 25.008 6.008 21.739 -4.730 1.136 1.541 C4 C52 3 C52 N2 N2 N 0 1 Y N N 23.948 5.966 22.537 -5.886 1.697 1.254 N2 C52 4 C52 C1 C1 C 0 1 Y N N 23.322 4.797 22.785 -6.402 1.639 0.028 C1 C52 5 C52 N3 N3 N 0 1 N N N 22.255 4.781 23.582 -7.621 2.250 -0.208 N3 C52 6 C52 N1 N1 N 0 1 Y N N 23.762 3.645 22.237 -5.799 1.024 -0.970 N1 C52 7 C52 C2 C2 C 0 1 Y N N 24.836 3.632 21.424 -4.618 0.423 -0.778 C2 C52 8 C52 C5 C5 C 0 1 Y N N 25.295 2.443 20.847 -3.949 -0.241 -1.818 C5 C52 9 C52 C6 C6 C 0 1 Y N N 26.416 2.464 20.009 -2.752 -0.840 -1.582 C6 C52 10 C52 C7 C7 C 0 1 Y N N 27.074 3.673 19.738 -2.164 -0.800 -0.306 C7 C52 11 C52 C9 C9 C 0 1 N N N 28.211 3.698 18.908 -0.858 -1.460 -0.078 C9 C52 12 C52 C10 C10 C 0 1 N N N 28.098 3.506 17.525 0.282 -0.697 0.275 C10 C52 13 C52 O1 O1 O 0 1 N N N 26.994 3.317 17.019 0.193 0.514 0.394 O1 C52 14 C52 C13 C13 C 0 1 N N N 29.491 3.913 19.460 -0.733 -2.836 -0.201 C13 C52 15 C52 C14 C14 C 0 1 N N N 29.714 4.132 20.967 -1.925 -3.681 -0.570 C14 C52 16 C52 C12 C12 C 0 1 N N N 30.623 3.940 18.649 0.515 -3.427 0.021 C12 C52 17 C52 C11 C11 C 0 1 N N N 30.512 3.755 17.280 1.581 -2.659 0.352 C11 C52 18 C52 N4 N4 N 0 1 N N N 29.251 3.539 16.704 1.462 -1.311 0.479 N4 C52 19 C52 C15 C15 C 0 1 Y N N 29.169 3.337 15.308 2.585 -0.550 0.827 C15 C52 20 C52 C16 C16 C 0 1 Y N N 28.259 4.036 14.512 3.411 -0.036 -0.163 C16 C52 21 C52 C20 C20 C 0 1 Y N N 30.024 2.407 14.713 2.870 -0.303 2.164 C20 C52 22 C52 C19 C19 C 0 1 Y N N 29.979 2.174 13.341 3.978 0.449 2.504 C19 C52 23 C52 C18 C18 C 0 1 Y N N 29.068 2.872 12.556 4.802 0.955 1.516 C18 C52 24 C52 C17 C17 C 0 1 Y N N 28.212 3.801 13.138 4.518 0.715 0.184 C17 C52 25 C52 C21 C21 C 0 1 N N N 27.218 4.550 12.255 5.419 1.269 -0.889 C21 C52 26 C52 F2 F2 F 0 1 N N N 27.772 4.809 11.071 5.943 0.216 -1.647 F2 C52 27 C52 F3 F3 F 0 1 N N N 26.145 3.785 12.098 4.685 2.121 -1.720 F3 C52 28 C52 F1 F1 F 0 1 N N N 26.853 5.691 12.828 6.466 1.983 -0.297 F1 C52 29 C52 H8 H8 H 0 1 N N N 27.099 5.791 20.107 -2.351 -0.134 1.723 H8 C52 30 C52 H4 H4 H 0 1 N N N 25.499 6.950 21.543 -4.323 1.190 2.540 H4 C52 31 C52 HN3 HN3 H 0 1 N N N 22.552 4.777 24.537 -8.081 2.708 0.512 HN3 C52 32 C52 HN3A HN3A H 0 0 N N N 21.698 5.593 23.410 -8.015 2.220 -1.094 HN3A C52 33 C52 H5 H5 H 0 1 N N N 24.786 1.512 21.048 -4.385 -0.276 -2.805 H5 C52 34 C52 H6 H6 H 0 1 N N N 26.776 1.546 19.569 -2.243 -1.349 -2.387 H6 C52 35 C52 H14 H14 H 0 1 N N N 30.793 4.184 21.175 -1.982 -3.775 -1.654 H14 C52 36 C52 H14A H14A H 0 0 N N N 29.235 5.073 21.275 -1.820 -4.671 -0.124 H14A C52 37 C52 H14B H14B H 0 0 N N N 29.273 3.295 21.528 -2.834 -3.210 -0.197 H14B C52 38 C52 H12 H12 H 0 1 N N N 31.595 4.106 19.090 0.629 -4.497 -0.071 H12 C52 39 C52 H11 H11 H 0 1 N N N 31.394 3.777 16.658 2.540 -3.127 0.521 H11 C52 40 C52 H16 H16 H 0 1 N N N 27.592 4.758 14.960 3.190 -0.222 -1.203 H16 C52 41 C52 H20 H20 H 0 1 N N N 30.728 1.862 15.324 2.227 -0.697 2.936 H20 C52 42 C52 H19 H19 H 0 1 N N N 30.647 1.456 12.889 4.200 0.641 3.544 H19 C52 43 C52 H18 H18 H 0 1 N N N 29.025 2.692 11.492 5.668 1.542 1.785 H18 C52 44 # 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 C52 C7 C8 DOUB Y N 1 C52 C8 C3 SING Y N 2 C52 C8 H8 SING N N 3 C52 C3 C2 DOUB Y N 4 C52 C3 C4 SING Y N 5 C52 C4 N2 DOUB Y N 6 C52 C4 H4 SING N N 7 C52 N2 C1 SING Y N 8 C52 N1 C1 DOUB Y N 9 C52 C1 N3 SING N N 10 C52 N3 HN3 SING N N 11 C52 N3 HN3A SING N N 12 C52 C2 N1 SING Y N 13 C52 C5 C2 SING Y N 14 C52 C6 C5 DOUB Y N 15 C52 C5 H5 SING N N 16 C52 C7 C6 SING Y N 17 C52 C6 H6 SING N N 18 C52 C9 C7 SING N N 19 C52 C10 C9 SING N N 20 C52 C9 C13 DOUB N N 21 C52 N4 C10 SING N N 22 C52 O1 C10 DOUB N N 23 C52 C12 C13 SING N N 24 C52 C13 C14 SING N N 25 C52 C14 H14 SING N N 26 C52 C14 H14A SING N N 27 C52 C14 H14B SING N N 28 C52 C11 C12 DOUB N N 29 C52 C12 H12 SING N N 30 C52 N4 C11 SING N N 31 C52 C11 H11 SING N N 32 C52 C15 N4 SING N N 33 C52 C16 C15 DOUB Y N 34 C52 C20 C15 SING Y N 35 C52 C17 C16 SING Y N 36 C52 C16 H16 SING N N 37 C52 C19 C20 DOUB Y N 38 C52 C20 H20 SING N N 39 C52 C18 C19 SING Y N 40 C52 C19 H19 SING N N 41 C52 C18 C17 DOUB Y N 42 C52 C18 H18 SING N N 43 C52 C21 C17 SING N N 44 C52 F2 C21 SING N N 45 C52 F3 C21 SING N N 46 C52 C21 F1 SING N N 47 # 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 C52 SMILES ACDLabs 10.04 "FC(F)(F)c1cc(ccc1)N2C=CC(=C(C2=O)c4cc3cnc(nc3cc4)N)C" C52 SMILES_CANONICAL CACTVS 3.341 "CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3ccc4nc(N)ncc4c3" C52 SMILES CACTVS 3.341 "CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3ccc4nc(N)ncc4c3" C52 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3ccc4c(c3)cnc(n4)N" C52 SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3ccc4c(c3)cnc(n4)N" C52 InChI InChI 1.03 "InChI=1S/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27)" C52 InChIKey InChI 1.03 HXUZQEYFKAZBPX-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 C52 "SYSTEMATIC NAME" ACDLabs 10.04 "3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one" C52 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C52 "Create component" 2008-04-01 RCSB C52 "Modify aromatic_flag" 2011-06-04 RCSB C52 "Modify descriptor" 2011-06-04 RCSB #