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                    2008-10-14 
_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 N N 2  
C52 C8  H8   SING Y N 3  
C52 C3  C2   DOUB Y N 4  
C52 C3  C4   SING Y N 5  
C52 C4  N2   DOUB N N 6  
C52 C4  H4   SING Y N 7  
C52 N2  C1   SING N N 8  
C52 N1  C1   DOUB N N 9  
C52 C1  N3   SING N N 10 
C52 N3  HN3  SING Y N 11 
C52 N3  HN3A SING Y N 12 
C52 C2  N1   SING Y N 13 
C52 C5  C2   SING N 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 Y 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 N 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 Y N 41 
C52 C18 C17  DOUB N N 42 
C52 C18 H18  SING Y 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 InChI            InChI                1.02b InChI=1/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)/f/h25H2 
C52 InChIKey         InChI                1.02b HXUZQEYFKAZBPX-ZFJUVRDGCT                                                                                                                       
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                                                                                        
# 
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     
# 
