data_CK2
# 
_chem_comp.id                                    CK2 
_chem_comp.name                                  4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE 
_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                        206.267 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CK2 
_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        1PXJ 
_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 
CK2 C7A  C7A  C 0 1 N N N 14.400 43.331 29.085 -0.204 -0.000 4.715  C7A  CK2 1  
CK2 C3A  C3A  C 0 1 Y N N 13.948 43.745 27.685 0.002  -0.001 3.223  C3A  CK2 2  
CK2 S4A  S4A  S 0 1 Y N N 13.454 45.233 27.146 -1.189 -0.000 1.959  S4A  CK2 3  
CK2 N2A  N2A  N 0 1 Y N N 13.895 42.920 26.763 1.129  0.003  2.546  N2A  CK2 4  
CK2 C1A  C1A  C 0 1 Y N N 13.485 43.356 25.574 1.145  -0.001 1.235  C1A  CK2 5  
CK2 C6A  C6A  C 0 1 N N N 13.495 42.313 24.624 2.446  -0.001 0.475  C6A  CK2 6  
CK2 C5A  C5A  C 0 1 Y N N 13.201 44.639 25.529 -0.058 -0.000 0.575  C5A  CK2 7  
CK2 C4   C4   C 0 1 Y N N 12.749 45.456 24.400 -0.340 -0.000 -0.873 C4   CK2 8  
CK2 N3   N3   N 0 1 Y N N 13.262 45.273 23.187 0.658  0.004  -1.757 N3   CK2 9  
CK2 C5   C5   C 0 1 Y N N 11.800 46.449 24.639 -1.660 0.000  -1.341 C5   CK2 10 
CK2 C6   C6   C 0 1 Y N N 11.415 47.181 23.542 -1.874 0.000  -2.706 C6   CK2 11 
CK2 N1   N1   N 0 1 Y N N 11.938 46.958 22.310 -0.833 0.000  -3.526 N1   CK2 12 
CK2 C2   C2   C 0 1 Y N N 12.827 45.997 22.250 0.405  -0.000 -3.056 C2   CK2 13 
CK2 N7   N7   N 0 1 N N N 13.304 45.703 21.079 1.464  -0.001 -3.948 N7   CK2 14 
CK2 H7A1 1H7A H 0 0 N N N 14.732 42.330 29.447 0.763  -0.001 5.216  H7A1 CK2 15 
CK2 H7A2 2H7A H 0 0 N N N 15.227 44.030 29.348 -0.762 0.890  5.005  H7A2 CK2 16 
CK2 H7A3 3H7A H 0 0 N N N 13.569 43.631 29.765 -0.763 -0.889 5.005  H7A3 CK2 17 
CK2 H6A1 1H6A H 0 0 N N N 13.151 42.678 23.628 2.761  1.025  0.292  H6A1 CK2 18 
CK2 H6A2 2H6A H 0 0 N N N 14.494 41.823 24.560 3.209  -0.516 1.060  H6A2 CK2 19 
CK2 H6A3 3H6A H 0 0 N N N 12.898 41.436 24.969 2.311  -0.515 -0.476 H6A3 CK2 20 
CK2 H5   H5   H 0 1 N N N 11.377 46.644 25.639 -2.491 -0.000 -0.651 H5   CK2 21 
CK2 H6   H6   H 0 1 N N N 10.658 47.976 23.654 -2.879 0.000  -3.101 H6   CK2 22 
CK2 HN71 1HN7 H 0 0 N N N 12.952 46.288 20.321 1.293  -0.000 -4.903 HN71 CK2 23 
CK2 HN72 2HN7 H 0 0 N N N 13.147 44.717 20.868 2.376  -0.001 -3.619 HN72 CK2 24 
# 
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 
CK2 C7A C3A  SING N N 1  
CK2 C7A H7A1 SING N N 2  
CK2 C7A H7A2 SING N N 3  
CK2 C7A H7A3 SING N N 4  
CK2 C3A S4A  SING Y N 5  
CK2 C3A N2A  DOUB Y N 6  
CK2 S4A C5A  SING Y N 7  
CK2 N2A C1A  SING Y N 8  
CK2 C1A C6A  SING N N 9  
CK2 C1A C5A  DOUB Y N 10 
CK2 C6A H6A1 SING N N 11 
CK2 C6A H6A2 SING N N 12 
CK2 C6A H6A3 SING N N 13 
CK2 C5A C4   SING N N 14 
CK2 C4  N3   DOUB Y N 15 
CK2 C4  C5   SING Y N 16 
CK2 N3  C2   SING Y N 17 
CK2 C5  C6   DOUB Y N 18 
CK2 C5  H5   SING N N 19 
CK2 C6  N1   SING Y N 20 
CK2 C6  H6   SING N N 21 
CK2 N1  C2   DOUB Y N 22 
CK2 C2  N7   SING N N 23 
CK2 N7  HN71 SING N N 24 
CK2 N7  HN72 SING N N 25 
# 
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 
CK2 SMILES           ACDLabs              10.04 n2c(c1sc(nc1C)C)ccnc2N                                                                   
CK2 InChI            InChI                1.02b InChI=1/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)/f/h10H2 
CK2 InChIKey         InChI                1.02b CTFDMGIBHFQWKB-GIMVELNWCJ                                                                
CK2 SMILES_CANONICAL CACTVS               3.341 Cc1sc(c(C)n1)c2ccnc(N)n2                                                                 
CK2 SMILES           CACTVS               3.341 Cc1sc(c(C)n1)c2ccnc(N)n2                                                                 
CK2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)C)c2ccnc(n2)N                                                                 
CK2 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)C)c2ccnc(n2)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 
CK2 "SYSTEMATIC NAME" ACDLabs              10.04 4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine 
CK2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine 
# 
