data_KRJ
# 
_chem_comp.id                                    KRJ 
_chem_comp.name                                  "4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidazole-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-11-25 
_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                        375.467 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KRJ 
_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        3KRJ 
_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 
KRJ N01  N01  N 0 1 N N N 7.768  24.779 4.476  -7.487 0.011  1.030  N01  KRJ 1  
KRJ C02  C02  C 0 1 N N N 8.175  25.181 5.483  -6.554 -0.540 0.689  C02  KRJ 2  
KRJ C03  C03  C 0 1 Y N N 8.664  25.685 6.723  -5.378 -1.235 0.260  C03  KRJ 3  
KRJ C04  C04  C 0 1 Y N N 9.685  25.197 7.511  -5.332 -2.511 -0.269 C04  KRJ 4  
KRJ N05  N05  N 0 1 Y N N 9.752  26.048 8.601  -4.037 -2.777 -0.536 N05  KRJ 5  
KRJ C06  C06  C 0 1 Y N N 8.816  26.984 8.453  -3.307 -1.678 -0.174 C06  KRJ 6  
KRJ N07  N07  N 0 1 Y N N 8.115  26.819 7.334  -4.122 -0.763 0.295  N07  KRJ 7  
KRJ C08  C08  C 0 1 N N N 8.633  28.006 9.517  -1.843 -1.543 -0.296 C08  KRJ 8  
KRJ O09  O09  O 0 1 N N N 9.209  27.879 10.601 -1.184 -2.457 -0.751 O09  KRJ 9  
KRJ N10  N10  N 0 1 N N N 7.833  29.014 9.155  -1.237 -0.405 0.097  N10  KRJ 10 
KRJ C11  C11  C 0 1 Y N N 7.374  30.096 9.944  0.156  -0.318 0.090  C11  KRJ 11 
KRJ C12  C12  C 0 1 Y N N 7.578  30.039 11.334 0.926  -1.468 0.191  C12  KRJ 12 
KRJ C13  C13  C 0 1 Y N N 7.103  31.048 12.163 2.305  -1.380 0.184  C13  KRJ 13 
KRJ C14  C14  C 0 1 Y N N 6.409  32.157 11.649 2.927  -0.148 0.077  C14  KRJ 14 
KRJ C15  C15  C 0 1 Y N N 6.193  32.233 10.243 2.176  1.005  -0.024 C15  KRJ 15 
KRJ C16  C16  C 0 1 Y N N 6.661  31.195 9.381  0.783  0.930  -0.025 C16  KRJ 16 
KRJ C17  C17  C 0 1 N N N 6.446  31.299 7.914  -0.027 2.160  -0.139 C17  KRJ 17 
KRJ C18  C18  C 0 1 N N N 5.706  30.375 7.256  -0.615 2.408  -1.285 C18  KRJ 18 
KRJ C19  C19  C 0 1 N N N 5.500  30.335 5.747  -1.458 3.621  -1.547 C19  KRJ 19 
KRJ C20  C20  C 0 1 N N N 6.653  31.007 4.987  -1.875 4.268  -0.224 C20  KRJ 20 
KRJ C21  C21  C 0 1 N N N 6.974  32.366 5.618  -0.625 4.439  0.649  C21  KRJ 21 
KRJ C22  C22  C 0 1 N N N 7.345  32.236 7.111  -0.133 3.050  1.065  C22  KRJ 22 
KRJ C23  C23  C 0 1 N N N 5.964  33.170 12.724 4.432  -0.065 0.072  C23  KRJ 23 
KRJ C24  C24  C 0 1 N N N 4.462  33.015 13.103 4.984  -0.864 -1.112 C24  KRJ 24 
KRJ C25  C25  C 0 1 N N N 3.738  34.324 13.451 6.513  -0.827 -1.078 C25  KRJ 25 
KRJ N26  N26  N 0 1 N N N 4.673  35.155 14.195 6.989  -1.401 0.187  N26  KRJ 26 
KRJ C27  C27  C 0 1 N N N 5.546  35.739 13.188 6.511  -0.623 1.337  C27  KRJ 27 
KRJ C28  C28  C 0 1 N N N 6.454  34.640 12.590 4.981  -0.653 1.374  C28  KRJ 28 
KRJ HN05 HN05 H 0 0 N N N 10.392 25.973 9.366  -3.688 -3.599 -0.915 HN05 KRJ 29 
KRJ H04  H04  H 0 1 N N N 10.303 24.332 7.318  -6.173 -3.168 -0.436 H04  KRJ 30 
KRJ HN10 HN10 H 0 0 N N N 7.519  29.002 8.206  -1.769 0.354  0.385  HN10 KRJ 31 
KRJ H12  H12  H 0 1 N N N 8.110  29.202 11.762 0.448  -2.432 0.275  H12  KRJ 32 
KRJ H13  H13  H 0 1 N N N 7.271  30.978 13.228 2.901  -2.277 0.264  H13  KRJ 33 
KRJ H15  H15  H 0 1 N N N 5.672  33.082 9.826  2.666  1.964  -0.107 H15  KRJ 34 
KRJ H18  H18  H 0 1 N N N 5.225  29.608 7.846  -0.484 1.697  -2.088 H18  KRJ 35 
KRJ H19  H19  H 0 1 N N N 4.566  30.864 5.506  -0.887 4.339  -2.136 H19  KRJ 36 
KRJ H19A H19A H 0 0 N N N 5.437  29.284 5.430  -2.349 3.329  -2.102 H19A KRJ 37 
KRJ H20  H20  H 0 1 N N N 6.360  31.154 3.937  -2.322 5.243  -0.418 H20  KRJ 38 
KRJ H20A H20A H 0 0 N N N 7.544  30.364 5.036  -2.596 3.629  0.285  H20A KRJ 39 
KRJ H21  H21  H 0 1 N N N 6.088  33.012 5.531  0.151  4.951  0.080  H21  KRJ 40 
KRJ H21A H21A H 0 0 N N N 7.825  32.811 5.081  -0.876 5.019  1.537  H21A KRJ 41 
KRJ H22  H22  H 0 1 N N N 8.372  31.846 7.169  -0.833 2.618  1.780  H22  KRJ 42 
KRJ H22A H22A H 0 0 N N N 7.275  33.237 7.562  0.848  3.139  1.531  H22A KRJ 43 
KRJ H23  H23  H 0 1 N N N 6.552  32.863 13.602 4.739  0.977  -0.017 H23  KRJ 44 
KRJ H24  H24  H 0 1 N N N 3.945  32.568 12.241 4.643  -1.897 -1.045 H24  KRJ 45 
KRJ H24A H24A H 0 0 N N N 4.407  32.360 13.985 4.630  -0.424 -2.045 H24A KRJ 46 
KRJ H25  H25  H 0 1 N N N 2.848  34.114 14.063 6.909  -1.407 -1.911 H25  KRJ 47 
KRJ H25A H25A H 0 0 N N N 3.422  34.839 12.531 6.854  0.205  -1.159 H25A KRJ 48 
KRJ HN26 HN26 H 0 0 N N N 4.191  35.866 14.706 6.720  -2.370 0.269  HN26 KRJ 49 
KRJ H27  H27  H 0 1 N N N 4.936  36.185 12.389 6.905  -1.054 2.257  H27  KRJ 50 
KRJ H27A H27A H 0 0 N N N 6.170  36.517 13.651 6.851  0.409  1.244  H27A KRJ 51 
KRJ H28  H28  H 0 1 N N N 7.423  34.705 13.107 4.626  -0.063 2.219  H28  KRJ 52 
KRJ H28A H28A H 0 0 N N N 6.550  34.851 11.515 4.641  -1.683 1.481  H28A KRJ 53 
# 
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 
KRJ N01  C02  TRIP N N 1  
KRJ C02  C03  SING N N 2  
KRJ C03  N07  SING Y N 3  
KRJ C03  C04  DOUB Y N 4  
KRJ H04  C04  SING N N 5  
KRJ C04  N05  SING Y N 6  
KRJ C06  N05  SING Y N 7  
KRJ N05  HN05 SING N N 8  
KRJ N07  C06  DOUB Y N 9  
KRJ C06  C08  SING N N 10 
KRJ N10  C08  SING N N 11 
KRJ C08  O09  DOUB N N 12 
KRJ HN10 N10  SING N N 13 
KRJ N10  C11  SING N N 14 
KRJ C16  C11  DOUB Y N 15 
KRJ C11  C12  SING Y N 16 
KRJ C12  H12  SING N N 17 
KRJ C12  C13  DOUB Y N 18 
KRJ C14  C13  SING Y N 19 
KRJ C13  H13  SING N N 20 
KRJ C15  C14  DOUB Y N 21 
KRJ C14  C23  SING N N 22 
KRJ C16  C15  SING Y N 23 
KRJ H15  C15  SING N N 24 
KRJ C17  C16  SING N N 25 
KRJ C22  C17  SING N N 26 
KRJ C18  C17  DOUB N N 27 
KRJ C19  C18  SING N N 28 
KRJ C18  H18  SING N N 29 
KRJ C20  C19  SING N N 30 
KRJ H19A C19  SING N N 31 
KRJ H19  C19  SING N N 32 
KRJ H20A C20  SING N N 33 
KRJ C20  H20  SING N N 34 
KRJ C20  C21  SING N N 35 
KRJ H21A C21  SING N N 36 
KRJ H21  C21  SING N N 37 
KRJ C21  C22  SING N N 38 
KRJ C22  H22A SING N N 39 
KRJ C22  H22  SING N N 40 
KRJ C28  C23  SING N N 41 
KRJ C23  C24  SING N N 42 
KRJ C23  H23  SING N N 43 
KRJ H24  C24  SING N N 44 
KRJ C24  C25  SING N N 45 
KRJ C24  H24A SING N N 46 
KRJ H25A C25  SING N N 47 
KRJ C25  H25  SING N N 48 
KRJ C25  N26  SING N N 49 
KRJ C27  N26  SING N N 50 
KRJ N26  HN26 SING N N 51 
KRJ H27  C27  SING N N 52 
KRJ C28  C27  SING N N 53 
KRJ C27  H27A SING N N 54 
KRJ H28  C28  SING N N 55 
KRJ C28  H28A SING N N 56 
# 
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 
KRJ SMILES_CANONICAL CACTVS               3.352 "O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]cc(n4)C#N"                                                                                                               
KRJ SMILES           CACTVS               3.352 "O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]cc(n4)C#N"                                                                                                               
KRJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1C2CCNCC2)C3=CCCCC3)NC(=O)c4[nH]cc(n4)C#N"                                                                                                             
KRJ SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1C2CCNCC2)C3=CCCCC3)NC(=O)c4[nH]cc(n4)C#N"                                                                                                             
KRJ InChI            InChI                1.03  "InChI=1S/C22H25N5O/c23-13-18-14-25-21(26-18)22(28)27-20-7-6-17(15-8-10-24-11-9-15)12-19(20)16-4-2-1-3-5-16/h4,6-7,12,14-15,24H,1-3,5,8-11H2,(H,25,26)(H,27,28)" 
KRJ InChIKey         InChI                1.03  XPCQXAQALLRVJQ-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 
KRJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-cyano-N-(2-cyclohexen-1-yl-4-piperidin-4-yl-phenyl)-1H-imidazole-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KRJ "Create component"     2009-11-25 RCSB 
KRJ "Modify aromatic_flag" 2011-06-04 RCSB 
KRJ "Modify descriptor"    2011-06-04 RCSB 
# 
