data_CK7
# 
_chem_comp.id                                    CK7 
_chem_comp.name                                  "[4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-11 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        328.349 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CK7 
_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        1PXO 
_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 
CK7 N7A  N7A  N 0  1 N N N 14.702 -5.255  10.131 7.204  -0.411 -0.273 N7A  CK7 1  
CK7 C3A  C3A  C 0  1 Y N N 14.766 -5.990  11.431 5.845  -0.169 -0.213 C3A  CK7 2  
CK7 N2A  N2A  N 0  1 Y N N 15.496 -5.869  12.565 5.184  0.933  -0.526 N2A  CK7 3  
CK7 C1A  C1A  C 0  1 Y N N 15.196 -6.804  13.535 3.879  1.003  -0.412 C1A  CK7 4  
CK7 C6A  C6A  C 0  1 N N N 15.897 -6.811  14.862 3.136  2.264  -0.771 C6A  CK7 5  
CK7 S4A  S4A  S 0  1 Y N N 13.699 -7.276  11.407 4.570  -1.235 0.291  S4A  CK7 6  
CK7 C5A  C5A  C 0  1 Y N N 14.189 -7.770  12.913 3.209  -0.103 0.047  C5A  CK7 7  
CK7 C4   C4   C 0  1 Y N N 13.279 -8.808  13.466 1.767  -0.303 0.272  C4   CK7 8  
CK7 N3   N3   N 0  1 Y N N 12.373 -9.371  12.601 0.900  0.682  0.032  N3   CK7 9  
CK7 C5   C5   C 0  1 Y N N 13.358 -9.211  14.790 1.283  -1.531 0.746  C5   CK7 10 
CK7 C6   C6   C 0  1 Y N N 12.430 -10.138 15.176 -0.076 -1.671 0.942  C6   CK7 11 
CK7 N1   N1   N 0  1 Y N N 11.525 -10.635 14.279 -0.879 -0.649 0.677  N1   CK7 12 
CK7 C2   C2   C 0  1 Y N N 11.505 -10.294 13.007 -0.396 0.501  0.229  C2   CK7 13 
CK7 N7   N7   N 0  1 N N N 10.578 -10.888 12.281 -1.271 1.542  -0.034 N7   CK7 14 
CK7 C1B  C1B  C 0  1 Y N N 10.052 -10.235 11.080 -2.651 1.337  0.062  C1B  CK7 15 
CK7 C6B  C6B  C 0  1 Y N N 8.805  -10.635 10.523 -3.479 2.367  0.491  C6B  CK7 16 
CK7 C2B  C2B  C 0  1 Y N N 10.710 -9.140  10.432 -3.197 0.106  -0.277 C2B  CK7 17 
CK7 C3B  C3B  C 0  1 Y N N 10.184 -8.461  9.283  -4.560 -0.095 -0.176 C3B  CK7 18 
CK7 N7B  N7B  N 1  1 N N N 10.780 -7.383  8.614  -5.142 -1.408 -0.531 N7B  CK7 19 
CK7 O8B  O8B  O -1 1 N N N 10.445 -6.207  8.878  -6.344 -1.585 -0.447 O8B  CK7 20 
CK7 O9B  O9B  O 0  1 N N N 11.657 -7.599  7.748  -4.419 -2.313 -0.907 O9B  CK7 21 
CK7 C4B  C4B  C 0  1 Y N N 8.960  -8.891  8.753  -5.382 0.932  0.251  C4B  CK7 22 
CK7 C5B  C5B  C 0  1 Y N N 8.269  -9.955  9.383  -4.842 2.161  0.584  C5B  CK7 23 
CK7 H7A1 1H7A H 0  0 N N N 15.665 -5.280  9.797  7.808  0.284  -0.578 H7A1 CK7 24 
CK7 H7A2 2H7A H 0  0 N N N 14.152 -5.346  9.277  7.555  -1.276 -0.009 H7A2 CK7 25 
CK7 H6A1 1H6A H 0  0 N N N 15.784 -5.798  15.315 2.855  2.234  -1.824 H6A1 CK7 26 
CK7 H6A2 2H6A H 0  0 N N N 15.655 -7.566  15.646 2.239  2.345  -0.157 H6A2 CK7 27 
CK7 H6A3 3H6A H 0  0 N N N 16.994 -6.856  14.670 3.778  3.127  -0.591 H6A3 CK7 28 
CK7 H5   H5   H 0  1 N N N 14.112 -8.818  15.493 1.959  -2.348 0.954  H5   CK7 29 
CK7 H6   H6   H 0  1 N N N 12.411 -10.488 16.222 -0.482 -2.603 1.306  H6   CK7 30 
CK7 HN7  HN7  H 0  1 N N N 9.794  -11.121 12.890 -0.927 2.413  -0.285 HN7  CK7 31 
CK7 H6B  H6B  H 0  1 N N N 8.252  -11.475 10.976 -3.058 3.327  0.751  H6B  CK7 32 
CK7 H2B  H2B  H 0  1 N N N 11.677 -8.800  10.841 -2.556 -0.696 -0.610 H2B  CK7 33 
CK7 H4B  H4B  H 0  1 N N N 8.548  -8.400  7.855  -6.447 0.774  0.324  H4B  CK7 34 
CK7 H5B  H5B  H 0  1 N N N 7.291  -10.261 8.976  -5.486 2.961  0.918  H5B  CK7 35 
# 
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 
CK7 N7A C3A  SING N N 1  
CK7 N7A H7A1 SING N N 2  
CK7 N7A H7A2 SING N N 3  
CK7 C3A N2A  DOUB Y N 4  
CK7 C3A S4A  SING Y N 5  
CK7 N2A C1A  SING Y N 6  
CK7 C1A C6A  SING N N 7  
CK7 C1A C5A  DOUB Y N 8  
CK7 C6A H6A1 SING N N 9  
CK7 C6A H6A2 SING N N 10 
CK7 C6A H6A3 SING N N 11 
CK7 S4A C5A  SING Y N 12 
CK7 C5A C4   SING Y N 13 
CK7 C4  N3   DOUB Y N 14 
CK7 C4  C5   SING Y N 15 
CK7 N3  C2   SING Y N 16 
CK7 C5  C6   DOUB Y N 17 
CK7 C5  H5   SING N N 18 
CK7 C6  N1   SING Y N 19 
CK7 C6  H6   SING N N 20 
CK7 N1  C2   DOUB Y N 21 
CK7 C2  N7   SING N N 22 
CK7 N7  C1B  SING N N 23 
CK7 N7  HN7  SING N N 24 
CK7 C1B C6B  DOUB Y N 25 
CK7 C1B C2B  SING Y N 26 
CK7 C6B C5B  SING Y N 27 
CK7 C6B H6B  SING N N 28 
CK7 C2B C3B  DOUB Y N 29 
CK7 C2B H2B  SING N N 30 
CK7 C3B N7B  SING N N 31 
CK7 C3B C4B  SING Y N 32 
CK7 N7B O8B  SING N N 33 
CK7 N7B O9B  DOUB N N 34 
CK7 C4B C5B  DOUB Y N 35 
CK7 C4B H4B  SING N N 36 
CK7 C5B H5B  SING N N 37 
# 
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 
CK7 SMILES           ACDLabs              10.04 "[O-][N+](=O)c1cccc(c1)Nc3nc(c2sc(nc2C)N)ccn3"                                                                              
CK7 SMILES_CANONICAL CACTVS               3.341 "Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2"                                                                              
CK7 SMILES           CACTVS               3.341 "Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2"                                                                              
CK7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]"                                                                            
CK7 SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]"                                                                            
CK7 InChI            InChI                1.03  "InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)" 
CK7 InChIKey         InChI                1.03  DYTKVFHLKPDNRW-UHFFFAOYSA-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 
CK7 "SYSTEMATIC NAME" ACDLabs              10.04 "4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine" 
CK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CK7 "Create component"     2003-07-11 RCSB 
CK7 "Modify aromatic_flag" 2011-06-04 RCSB 
CK7 "Modify descriptor"    2011-06-04 RCSB 
# 
