data_TJF
# 
_chem_comp.id                                    TJF 
_chem_comp.name                                  "4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 N7 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-10-03 
_chem_comp.pdbx_modified_date                    2013-01-04 
_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                        435.502 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TJF 
_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        4BCQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TJF C01  C01  C 0 1 N N N 38.468 -15.091 37.060 8.209  2.454  0.772  C01  TJF 1  
TJF N02  N02  N 0 1 N N N 37.175 -14.466 36.991 7.631  1.347  0.005  N02  TJF 2  
TJF C03  C03  C 0 1 Y N N 36.440 -14.439 35.764 6.291  1.044  0.133  C03  TJF 3  
TJF N04  N04  N 0 1 Y N N 35.400 -13.534 35.460 5.456  1.676  0.905  N04  TJF 4  
TJF C05  C05  C 0 1 Y N N 34.857 -13.782 34.101 4.212  1.259  0.909  C05  TJF 5  
TJF C06  C06  C 0 1 N N N 33.745 -12.985 33.497 3.138  1.897  1.753  C06  TJF 6  
TJF C07  C07  C 0 1 Y N N 35.549 -14.881 33.490 3.974  0.208  0.091  C07  TJF 7  
TJF C08  C08  C 0 1 Y N N 35.330 -15.462 32.131 2.681  -0.462 -0.103 C08  TJF 8  
TJF N09  N09  N 0 1 Y N N 34.994 -16.759 32.022 1.596  -0.050 0.554  N09  TJF 9  
TJF C10  C10  C 0 1 Y N N 34.805 -17.333 30.830 0.431  -0.652 0.380  C10  TJF 10 
TJF C11  C11  C 0 1 Y N N 34.084 -21.896 32.564 -4.287 -0.882 0.918  C11  TJF 11 
TJF N11  N11  N 0 1 N N N 34.444 -18.710 30.700 -0.670 -0.195 1.080  N11  TJF 12 
TJF C12  C12  C 0 1 Y N N 34.668 -19.723 31.682 -1.883 -0.886 1.005  C12  TJF 13 
TJF C13  C13  C 0 1 Y N N 35.641 -19.595 32.662 -1.889 -2.275 0.946  C13  TJF 14 
TJF C14  C14  C 0 1 Y N N 35.833 -20.597 33.600 -3.085 -2.963 0.868  C14  TJF 15 
TJF C15  C15  C 0 1 Y N N 35.052 -21.742 33.557 -4.282 -2.276 0.858  C15  TJF 16 
TJF C19  C19  C 0 1 N N N 35.343 -26.085 31.912 -5.042 1.667  -2.099 C19  TJF 17 
TJF O19  O19  O 0 1 N N N 34.519 -26.655 30.876 -6.242 2.444  -2.113 O19  TJF 18 
TJF C20  C20  C 0 1 N N N 35.046 -24.630 32.069 -4.582 1.476  -0.649 C20  TJF 19 
TJF N21  N21  N 0 1 N N N 33.711 -24.427 32.235 -5.712 0.947  0.130  N21  TJF 20 
TJF C22  C22  C 0 1 N N N 33.216 -23.108 32.479 -5.568 -0.144 0.909  C22  TJF 21 
TJF O24  O24  O 0 1 N N N 32.010 -22.961 32.619 -6.491 -0.520 1.605  O24  TJF 22 
TJF C25  C25  C 0 1 N N N 32.783 -25.421 32.182 -7.005 1.643  0.035  C25  TJF 23 
TJF C26  C26  C 0 1 N N N 33.113 -26.482 31.173 -7.347 1.827  -1.449 C26  TJF 24 
TJF C27  C27  C 0 1 Y N N 33.895 -20.880 31.642 -3.080 -0.187 0.991  C27  TJF 25 
TJF N28  N28  N 0 1 Y N N 34.945 -16.623 29.703 0.284  -1.682 -0.446 N28  TJF 26 
TJF C29  C29  C 0 1 Y N N 35.282 -15.329 29.732 1.305  -2.156 -1.137 C29  TJF 27 
TJF C30  C30  C 0 1 Y N N 35.492 -14.706 30.960 2.560  -1.555 -0.998 C30  TJF 28 
TJF C31  C31  C 0 1 N N N 35.870 -13.265 30.992 3.691  -2.033 -1.733 C31  TJF 29 
TJF N32  N32  N 0 1 N N N 36.155 -12.164 31.012 4.589  -2.413 -2.317 N32  TJF 30 
TJF S33  S33  S 0 1 Y N N 36.671 -15.436 34.511 5.489  -0.212 -0.705 S33  TJF 31 
TJF H01  H01  H 0 1 N N N 38.863 -15.005 38.083 9.270  2.541  0.541  H01  TJF 32 
TJF H01A H01A H 0 0 N N N 38.376 -16.154 36.790 7.702  3.382  0.508  H01A TJF 33 
TJF H01B H01B H 0 0 N N N 39.154 -14.593 36.359 8.083  2.262  1.838  H01B TJF 34 
TJF HN02 HN02 H 0 0 N N N 36.596 -14.933 37.660 8.191  0.828  -0.593 HN02 TJF 35 
TJF H06  H06  H 0 1 N N N 33.416 -12.215 34.210 2.660  2.698  1.189  H06  TJF 36 
TJF H06A H06A H 0 0 N N N 34.099 -12.503 32.574 2.394  1.148  2.022  H06A TJF 37 
TJF H06B H06B H 0 0 N N N 32.902 -13.651 33.262 3.584  2.308  2.659  H06B TJF 38 
TJF HN11 HN11 H 0 0 N N N 33.997 -18.988 29.850 -0.600 0.606  1.622  HN11 TJF 39 
TJF H13  H13  H 0 1 N N N 36.254 -18.707 32.694 -0.955 -2.818 0.957  H13  TJF 40 
TJF H14  H14  H 0 1 N N N 36.589 -20.486 34.363 -3.083 -4.042 0.821  H14  TJF 41 
TJF H15  H15  H 0 1 N N N 35.194 -22.518 34.295 -5.215 -2.818 0.806  H15  TJF 42 
TJF H19  H19  H 0 1 N N N 35.140 -26.601 32.862 -5.232 0.694  -2.552 H19  TJF 43 
TJF H19A H19A H 0 0 N N N 36.402 -26.212 31.644 -4.265 2.185  -2.662 H19A TJF 44 
TJF H20  H20  H 0 1 N N N 35.582 -24.245 32.949 -3.752 0.770  -0.617 H20  TJF 45 
TJF H20A H20A H 0 0 N N N 35.384 -24.093 31.170 -4.266 2.433  -0.235 H20A TJF 46 
TJF H25  H25  H 0 1 N N N 32.716 -25.891 33.174 -7.779 1.049  0.519  H25  TJF 47 
TJF H25A H25A H 0 0 N N N 31.811 -24.979 31.919 -6.933 2.618  0.518  H25A TJF 48 
TJF H26  H26  H 0 1 N N N 32.599 -26.227 30.235 -8.229 2.460  -1.543 H26  TJF 49 
TJF H26A H26A H 0 0 N N N 32.728 -27.440 31.553 -7.546 0.854  -1.899 H26A TJF 50 
TJF H27  H27  H 0 1 N N N 33.137 -20.987 30.881 -3.077 0.892  1.037  H27  TJF 51 
TJF H29  H29  H 0 1 N N N 35.390 -14.773 28.813 1.171  -2.994 -1.805 H29  TJF 52 
# 
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 
TJF C01 N02  SING N N 1  
TJF N02 C03  SING N N 2  
TJF C03 N04  DOUB Y N 3  
TJF C03 S33  SING Y N 4  
TJF N04 C05  SING Y N 5  
TJF C05 C06  SING N N 6  
TJF C05 C07  DOUB Y N 7  
TJF C07 C08  SING N N 8  
TJF C07 S33  SING Y N 9  
TJF C08 N09  DOUB Y N 10 
TJF C08 C30  SING Y N 11 
TJF N09 C10  SING Y N 12 
TJF C10 N11  SING N N 13 
TJF C10 N28  DOUB Y N 14 
TJF C11 C15  DOUB Y N 15 
TJF C11 C22  SING N N 16 
TJF C11 C27  SING Y N 17 
TJF N11 C12  SING N N 18 
TJF C12 C13  SING Y N 19 
TJF C12 C27  DOUB Y N 20 
TJF C13 C14  DOUB Y N 21 
TJF C14 C15  SING Y N 22 
TJF C19 O19  SING N N 23 
TJF C19 C20  SING N N 24 
TJF O19 C26  SING N N 25 
TJF C20 N21  SING N N 26 
TJF N21 C22  SING N N 27 
TJF N21 C25  SING N N 28 
TJF C22 O24  DOUB N N 29 
TJF C25 C26  SING N N 30 
TJF N28 C29  SING Y N 31 
TJF C29 C30  DOUB Y N 32 
TJF C30 C31  SING N N 33 
TJF C31 N32  TRIP N N 34 
TJF C01 H01  SING N N 35 
TJF C01 H01A SING N N 36 
TJF C01 H01B SING N N 37 
TJF N02 HN02 SING N N 38 
TJF C06 H06  SING N N 39 
TJF C06 H06A SING N N 40 
TJF C06 H06B SING N N 41 
TJF N11 HN11 SING N N 42 
TJF C13 H13  SING N N 43 
TJF C14 H14  SING N N 44 
TJF C15 H15  SING N N 45 
TJF C19 H19  SING N N 46 
TJF C19 H19A SING N N 47 
TJF C20 H20  SING N N 48 
TJF C20 H20A SING N N 49 
TJF C25 H25  SING N N 50 
TJF C25 H25A SING N N 51 
TJF C26 H26  SING N N 52 
TJF C26 H26A SING N N 53 
TJF C27 H27  SING N N 54 
TJF C29 H29  SING N N 55 
# 
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 
TJF SMILES           ACDLabs              12.01 "O=C(N1CCOCC1)c2cc(ccc2)Nc3ncc(C#N)c(n3)c4sc(nc4C)NC"                                                                                                                 
TJF InChI            InChI                1.03  "InChI=1S/C21H21N7O2S/c1-13-18(31-21(23-2)25-13)17-15(11-22)12-24-20(27-17)26-16-5-3-4-14(10-16)19(29)28-6-8-30-9-7-28/h3-5,10,12H,6-9H2,1-2H3,(H,23,25)(H,24,26,27)" 
TJF InChIKey         InChI                1.03  UFUGKBGESCNADR-UHFFFAOYSA-N                                                                                                                                           
TJF SMILES_CANONICAL CACTVS               3.370 "CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)C(=O)N4CCOCC4)ncc2C#N"                                                                                                                 
TJF SMILES           CACTVS               3.370 "CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)C(=O)N4CCOCC4)ncc2C#N"                                                                                                                 
TJF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)C(=O)N4CCOCC4)C#N"                                                                                                               
TJF SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)C(=O)N4CCOCC4)C#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 
TJF "SYSTEMATIC NAME" ACDLabs              12.01 "4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile" 
TJF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[(3-morpholin-4-ylcarbonylphenyl)amino]pyrimidine-5-carbonitrile"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TJF "Create component" 2012-10-03 EBI  
TJF "Initial release"  2013-01-04 RCSB 
# 
