data_CK4
# 
_chem_comp.id                                    CK4 
_chem_comp.name                                  4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 F3 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLUOROMETHYL-PHENYL)-AMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-07 
_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                        350.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CK4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1PXL 
_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 
CK4 F8B  F8B  F 0 1 N N N 8.586  45.870 30.482 -1.403 -0.759 -6.308 F8B  CK4 1  
CK4 C7B  C7B  C 0 1 N N N 7.492  45.938 29.594 -0.193 -0.077 -6.138 C7B  CK4 2  
CK4 F1B  F1B  F 0 1 N N N 6.652  47.009 29.980 -0.324 1.231  -6.614 F1B  CK4 3  
CK4 F9B  F9B  F 0 1 N N N 6.778  44.736 29.622 0.815  -0.734 -6.850 F9B  CK4 4  
CK4 C4B  C4B  C 0 1 Y N N 8.071  46.183 28.118 0.163  -0.045 -4.674 C4B  CK4 5  
CK4 C5B  C5B  C 0 1 Y N N 7.415  47.113 27.214 1.325  0.579  -4.261 C5B  CK4 6  
CK4 C6B  C6B  C 0 1 Y N N 7.963  47.344 25.904 1.655  0.610  -2.920 C6B  CK4 7  
CK4 C3B  C3B  C 0 1 Y N N 9.276  45.486 27.678 -0.672 -0.641 -3.747 C3B  CK4 8  
CK4 C2B  C2B  C 0 1 Y N N 9.819  45.711 26.393 -0.345 -0.618 -2.405 C2B  CK4 9  
CK4 C1B  C1B  C 0 1 Y N N 9.210  46.629 25.476 0.817  0.013  -1.986 C1B  CK4 10 
CK4 N7   N7   N 0 1 N N N 9.805  46.881 24.140 1.148  0.043  -0.628 N7   CK4 11 
CK4 C2   C2   C 0 1 Y N N 10.918 46.520 23.280 0.148  0.120  0.326  C2   CK4 12 
CK4 N1   N1   N 0 1 Y N N 10.968 47.099 22.093 -1.108 0.276  -0.065 N1   CK4 13 
CK4 C6   C6   C 0 1 Y N N 12.009 46.793 21.242 -2.094 0.354  0.815  C6   CK4 14 
CK4 C5   C5   C 0 1 Y N N 13.055 45.881 21.546 -1.804 0.272  2.163  C5   CK4 15 
CK4 N3   N3   N 0 1 Y N N 11.862 45.644 23.660 0.472  0.042  1.607  N3   CK4 16 
CK4 C4   C4   C 0 1 Y N N 12.953 45.271 22.857 -0.468 0.108  2.550  C4   CK4 17 
CK4 C5A  C5A  C 0 1 Y N N 13.862 44.309 23.428 -0.106 0.016  3.978  C5A  CK4 18 
CK4 S4A  S4A  S 0 1 Y N N 13.440 43.741 25.086 -1.149 0.080  5.427  S4A  CK4 19 
CK4 C1A  C1A  C 0 1 Y N N 15.056 43.645 23.036 1.125  -0.143 4.562  C1A  CK4 20 
CK4 C6A  C6A  C 0 1 N N N 15.807 43.799 21.686 2.373  -0.252 3.725  C6A  CK4 21 
CK4 N2A  N2A  N 0 1 Y N N 15.595 42.759 23.994 1.184  -0.193 5.872  N2A  CK4 22 
CK4 C3A  C3A  C 0 1 Y N N 14.803 42.754 25.098 0.103  -0.104 6.615  C3A  CK4 23 
CK4 C7A  C7A  C 0 1 N N N 14.989 41.964 26.362 -0.016 -0.145 8.117  C7A  CK4 24 
CK4 H5B  H5B  H 0 1 N N N 6.499  47.644 27.522 1.975  1.043  -4.987 H5B  CK4 25 
CK4 H6B  H6B  H 0 1 N N N 7.438  48.053 25.242 2.562  1.099  -2.598 H6B  CK4 26 
CK4 H3B  H3B  H 0 1 N N N 9.792  44.767 28.336 -1.579 -1.128 -4.073 H3B  CK4 27 
CK4 H2B  H2B  H 0 1 N N N 10.730 45.162 26.101 -0.998 -1.083 -1.682 H2B  CK4 28 
CK4 HN7  HN7  H 0 1 N N N 9.894  47.896 24.156 2.078  0.010  -0.355 HN7  CK4 29 
CK4 H6   H6   H 0 1 N N N 12.004 47.305 20.265 -3.113 0.480  0.483  H6   CK4 30 
CK4 H5   H5   H 0 1 N N N 13.868 45.667 20.832 -2.590 0.333  2.902  H5   CK4 31 
CK4 H6A1 1H6A H 0 0 N N N 16.743 43.278 21.378 2.789  0.741  3.560  H6A1 CK4 32 
CK4 H6A2 2H6A H 0 0 N N N 15.057 43.584 20.888 3.106  -0.871 4.243  H6A2 CK4 33 
CK4 H6A3 3H6A H 0 0 N N N 16.005 44.889 21.565 2.128  -0.707 2.765  H6A3 CK4 34 
CK4 H7A1 1H7A H 0 0 N N N 15.892 41.310 26.369 0.972  -0.272 8.557  H7A1 CK4 35 
CK4 H7A2 2H7A H 0 0 N N N 14.993 42.642 27.246 -0.454 0.787  8.472  H7A2 CK4 36 
CK4 H7A3 3H7A H 0 0 N N N 14.074 41.365 26.583 -0.654 -0.980 8.407  H7A3 CK4 37 
# 
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 
CK4 F8B C7B  SING N N 1  
CK4 C7B F1B  SING N N 2  
CK4 C7B F9B  SING N N 3  
CK4 C7B C4B  SING N N 4  
CK4 C4B C5B  SING Y N 5  
CK4 C4B C3B  DOUB Y N 6  
CK4 C5B C6B  DOUB Y N 7  
CK4 C5B H5B  SING N N 8  
CK4 C6B C1B  SING Y N 9  
CK4 C6B H6B  SING N N 10 
CK4 C3B C2B  SING Y N 11 
CK4 C3B H3B  SING N N 12 
CK4 C2B C1B  DOUB Y N 13 
CK4 C2B H2B  SING N N 14 
CK4 C1B N7   SING N N 15 
CK4 N7  C2   SING N N 16 
CK4 N7  HN7  SING N N 17 
CK4 C2  N1   SING Y N 18 
CK4 C2  N3   DOUB Y N 19 
CK4 N1  C6   DOUB Y N 20 
CK4 C6  C5   SING Y N 21 
CK4 C6  H6   SING N N 22 
CK4 C5  C4   DOUB Y N 23 
CK4 C5  H5   SING N N 24 
CK4 N3  C4   SING Y N 25 
CK4 C4  C5A  SING N N 26 
CK4 C5A S4A  SING Y N 27 
CK4 C5A C1A  DOUB Y N 28 
CK4 S4A C3A  SING Y N 29 
CK4 C1A C6A  SING N N 30 
CK4 C1A N2A  SING Y N 31 
CK4 C6A H6A1 SING N N 32 
CK4 C6A H6A2 SING N N 33 
CK4 C6A H6A3 SING N N 34 
CK4 N2A C3A  DOUB Y N 35 
CK4 C3A C7A  SING N N 36 
CK4 C7A H7A1 SING N N 37 
CK4 C7A H7A2 SING N N 38 
CK4 C7A H7A3 SING N N 39 
# 
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 
CK4 SMILES           ACDLabs              10.04 FC(F)(F)c1ccc(cc1)Nc3nc(c2sc(nc2C)C)ccn3                                                                                    
CK4 InChI            InChI                1.02b InChI=1/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)/f/h22H 
CK4 InChIKey         InChI                1.02b MEZFDQUDLQCVNX-QWOVJGMICV                                                                                                   
CK4 SMILES_CANONICAL CACTVS               3.341 Cc1sc(c(C)n1)c2ccnc(Nc3ccc(cc3)C(F)(F)F)n2                                                                                  
CK4 SMILES           CACTVS               3.341 Cc1sc(c(C)n1)c2ccnc(Nc3ccc(cc3)C(F)(F)F)n2                                                                                  
CK4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(cc3)C(F)(F)F                                                                                  
CK4 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(cc3)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 
CK4 "SYSTEMATIC NAME" ACDLabs              10.04 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine 
CK4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine 
# 
