data_CK3
# 
_chem_comp.id                                    CK3 
_chem_comp.name                                  "N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-HYDROXYIMIDOFORMAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        249.292 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CK3 
_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        1PXK 
_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 
CK3 C7A  C7A  C 0 1 N N N 14.312 42.242 26.979 5.698  -0.701 0.050  C7A  CK3 1  
CK3 C3A  C3A  C 0 1 Y N N 14.155 42.992 25.673 4.198  -0.559 0.026  C3A  CK3 2  
CK3 S4A  S4A  S 0 1 Y N N 12.930 44.167 25.504 3.242  0.891  0.045  S4A  CK3 3  
CK3 N2A  N2A  N 0 1 Y N N 14.927 42.801 24.605 3.281  -1.500 -0.021 N2A  CK3 4  
CK3 C1A  C1A  C 0 1 Y N N 14.526 43.631 23.583 2.001  -1.214 -0.032 C1A  CK3 5  
CK3 C6A  C6A  C 0 1 N N N 15.310 43.546 22.278 0.963  -2.305 -0.079 C6A  CK3 6  
CK3 C5A  C5A  C 0 1 Y N N 13.453 44.474 23.875 1.636  0.109  -0.005 C5A  CK3 7  
CK3 C4   C4   C 0 1 Y N N 12.707 45.448 23.136 0.291  0.716  -0.014 C4   CK3 8  
CK3 N3   N3   N 0 1 Y N N 11.837 46.226 23.793 -0.799 -0.051 -0.059 N3   CK3 9  
CK3 C5   C5   C 0 1 Y N N 12.857 45.625 21.735 0.138  2.109  0.019  C5   CK3 10 
CK3 C6   C6   C 0 1 Y N N 12.059 46.605 21.113 -1.141 2.630  0.009  C6   CK3 11 
CK3 N1   N1   N 0 1 Y N N 11.211 47.341 21.819 -2.178 1.806  -0.032 N1   CK3 12 
CK3 C2   C2   C 0 1 Y N N 11.151 47.132 23.128 -2.005 0.493  -0.062 C2   CK3 13 
CK3 N7   N7   N 0 1 N N N 10.246 47.890 23.944 -3.118 -0.333 -0.104 N7   CK3 14 
CK3 C8   C8   C 0 1 N N N 9.207  47.428 24.798 -4.384 0.209  -0.007 C8   CK3 15 
CK3 N9   N9   N 0 1 N N N 8.481  48.231 25.458 -5.415 -0.566 0.053  N9   CK3 16 
CK3 O10  O10  O 0 1 N N N 8.526  49.543 25.485 -5.243 -1.970 0.129  O10  CK3 17 
CK3 H7A1 1H7A H 0 0 N N N 15.112 41.474 27.089 6.041  -0.762 1.083  H7A1 CK3 18 
CK3 H7A2 2H7A H 0 0 N N N 14.422 42.986 27.801 5.986  -1.608 -0.482 H7A2 CK3 19 
CK3 H7A3 3H7A H 0 0 N N N 13.334 41.770 27.234 6.153  0.163  -0.434 H7A3 CK3 20 
CK3 H6A1 1H6A H 0 0 N N N 14.985 44.218 21.450 0.732  -2.542 -1.118 H6A1 CK3 21 
CK3 H6A2 2H6A H 0 0 N N N 16.394 43.705 22.483 1.348  -3.195 0.419  H6A2 CK3 22 
CK3 H6A3 3H6A H 0 0 N N N 15.321 42.490 21.918 0.058  -1.968 0.427  H6A3 CK3 23 
CK3 H5   H5   H 0 1 N N N 13.570 45.021 21.149 1.000  2.759  0.052  H5   CK3 24 
CK3 H6   H6   H 0 1 N N N 12.099 46.804 20.028 -1.295 3.699  0.034  H6   CK3 25 
CK3 HN7  HN7  H 0 1 N N N 9.799  48.552 23.309 -3.007 -1.292 -0.202 HN7  CK3 26 
CK3 H8   H8   H 0 1 N N N 8.945  46.369 24.960 -4.512 1.281  0.018  H8   CK3 27 
CK3 H10  H10  H 0 1 N N N 7.982  50.144 25.979 -6.127 -2.359 0.165  H10  CK3 28 
# 
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 
CK3 C7A C3A  SING N N 1  
CK3 C7A H7A1 SING N N 2  
CK3 C7A H7A2 SING N N 3  
CK3 C7A H7A3 SING N N 4  
CK3 C3A S4A  SING Y N 5  
CK3 C3A N2A  DOUB Y N 6  
CK3 S4A C5A  SING Y N 7  
CK3 N2A C1A  SING Y N 8  
CK3 C1A C6A  SING N N 9  
CK3 C1A C5A  DOUB Y N 10 
CK3 C6A H6A1 SING N N 11 
CK3 C6A H6A2 SING N N 12 
CK3 C6A H6A3 SING N N 13 
CK3 C5A C4   SING N N 14 
CK3 C4  N3   SING Y N 15 
CK3 C4  C5   DOUB Y N 16 
CK3 N3  C2   DOUB Y N 17 
CK3 C5  C6   SING Y N 18 
CK3 C5  H5   SING N N 19 
CK3 C6  N1   DOUB Y N 20 
CK3 C6  H6   SING N N 21 
CK3 N1  C2   SING Y N 22 
CK3 C2  N7   SING N N 23 
CK3 N7  C8   SING N N 24 
CK3 N7  HN7  SING N N 25 
CK3 C8  N9   DOUB N Z 26 
CK3 C8  H8   SING N N 27 
CK3 N9  O10  SING N N 28 
CK3 O10 H10  SING N N 29 
# 
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 
CK3 SMILES           ACDLabs              10.04 n2c(c1sc(nc1C)C)ccnc2N/C=N\O                                                                                   
CK3 InChI            InChI                1.02b InChI=1/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)/f/h12H/b13-5- 
CK3 InChIKey         InChI                1.02b OVKZTPFHUYGZBI-QAZKCXDJDC                                                                                      
CK3 SMILES_CANONICAL CACTVS               3.341 Cc1sc(c(C)n1)c2ccnc(N\C=N/O)n2                                                                                 
CK3 SMILES           CACTVS               3.341 Cc1sc(c(C)n1)c2ccnc(NC=NO)n2                                                                                   
CK3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)C)c2ccnc(n2)N\C=N/O                                                                                 
CK3 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)C)c2ccnc(n2)NC=NO                                                                                   
# 
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 
CK3 "SYSTEMATIC NAME" ACDLabs              10.04 "N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxyimidoformamide"   
CK3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxy-methanimidamide" 
# 
