data_IKE
# 
_chem_comp.id                                    IKE 
_chem_comp.name                                  "N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-26 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        375.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IKE 
_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        5SK1 
_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 
IKE C6  C1  C 0 1 N N N 13.406 38.012 -13.405 -2.227 0.477  0.336  C6  IKE 1  
IKE C8  C2  C 0 1 Y N N 9.219  35.890 -8.569  3.933  0.097  -0.199 C8  IKE 2  
IKE C13 C3  C 0 1 Y N N 15.959 37.059 -15.920 -5.875 0.192  0.796  C13 IKE 3  
IKE C15 C4  C 0 1 Y N N 10.826 38.416 -11.916 0.212  1.730  -2.078 C15 IKE 4  
IKE C17 C5  C 0 1 Y N N 9.900  38.498 -10.903 1.548  1.694  -2.280 C17 IKE 5  
IKE C22 C6  C 0 1 N N N 15.367 40.212 -14.252 -3.623 2.870  1.717  C22 IKE 6  
IKE C24 C7  C 0 1 Y N N 7.877  35.616 -6.476  6.412  -0.023 -0.442 C24 IKE 7  
IKE C26 C8  C 0 1 Y N N 9.014  33.145 -6.042  6.613  -1.526 1.879  C26 IKE 8  
IKE C28 C9  C 0 1 Y N N 8.076  33.653 -5.156  7.749  -1.191 1.165  C28 IKE 9  
IKE C1  C10 C 0 1 Y N N 10.474 36.301 -10.280 1.782  0.411  -0.296 C1  IKE 10 
IKE C2  C11 C 0 1 Y N N 14.514 37.841 -14.392 -3.665 0.601  0.631  C2  IKE 11 
IKE C3  C12 C 0 1 Y N N 14.856 36.699 -15.102 -4.655 -0.336 0.340  C3  IKE 12 
IKE N4  N1  N 0 1 Y N N 11.372 36.214 -11.250 0.455  0.445  -0.106 N4  IKE 13 
IKE N5  N2  N 0 1 Y N N 10.143 35.386 -9.383  2.757  -0.149 0.405  N5  IKE 14 
IKE N7  N3  N 0 1 Y N N 9.730  37.435 -10.068 2.341  1.031  -1.384 N7  IKE 15 
IKE C9  C13 C 0 1 Y N N 11.586 37.211 -12.088 -0.334 1.077  -0.953 C9  IKE 16 
IKE N10 N4  N 0 1 Y N N 15.375 38.837 -14.785 -4.279 1.652  1.236  N10 IKE 17 
IKE N11 N5  N 0 1 Y N N 16.261 38.332 -15.730 -5.647 1.368  1.321  N11 IKE 18 
IKE C12 C14 C 0 1 Y N N 8.949  37.164 -8.953  3.694  0.836  -1.315 C12 IKE 19 
IKE N14 N6  N 0 1 N N N 12.579 36.995 -13.057 -1.703 1.100  -0.738 N14 IKE 20 
IKE C16 C15 C 0 1 N N N 14.197 35.358 -15.047 -4.459 -1.642 -0.322 C16 IKE 21 
IKE O18 O1  O 0 1 N N N 13.222 39.140 -12.919 -1.511 -0.183 1.065  O18 IKE 22 
IKE C19 C16 C 0 1 Y N N 8.762  35.101 -7.405  5.265  -0.354 0.276  C19 IKE 23 
IKE O20 O2  O 0 1 N N N 13.471 35.014 -14.093 -3.346 -1.986 -0.670 O20 IKE 24 
IKE N21 N7  N 0 1 N N N 14.443 34.563 -16.128 -5.514 -2.452 -0.541 N21 IKE 25 
IKE C23 C17 C 0 1 Y N N 9.368  33.875 -7.151  5.372  -1.110 1.442  C23 IKE 26 
IKE C25 C18 C 0 1 N N N 13.886 33.205 -16.263 -5.319 -3.747 -1.198 C25 IKE 27 
IKE C27 C19 C 0 1 Y N N 7.499  34.881 -5.381  7.648  -0.445 0.004  C27 IKE 28 
IKE H1  H1  H 0 1 N N N 16.474 36.393 -16.596 -6.839 -0.289 0.721  H1  IKE 29 
IKE H2  H2  H 0 1 N N N 10.981 39.254 -12.579 -0.431 2.248  -2.774 H2  IKE 30 
IKE H3  H3  H 0 1 N N N 9.314  39.395 -10.771 1.985  2.181  -3.139 H3  IKE 31 
IKE H4  H4  H 0 1 N N N 16.178 40.791 -14.718 -3.686 3.643  0.951  H4  IKE 32 
IKE H5  H5  H 0 1 N N N 14.401 40.687 -14.477 -4.119 3.216  2.624  H5  IKE 33 
IKE H6  H6  H 0 1 N N N 15.516 40.184 -13.163 -2.576 2.658  1.933  H6  IKE 34 
IKE H7  H7  H 0 1 N N N 7.478  36.610 -6.614  6.334  0.558  -1.349 H7  IKE 35 
IKE H8  H8  H 0 1 N N N 9.464  32.180 -5.861  6.698  -2.108 2.785  H8  IKE 36 
IKE H9  H9  H 0 1 N N N 7.797  33.081 -4.284  8.719  -1.511 1.516  H9  IKE 37 
IKE H10 H10 H 0 1 N N N 8.255  37.842 -8.478  4.432  1.201  -2.015 H10 IKE 38 
IKE H11 H11 H 0 1 N N N 12.676 36.098 -13.487 -2.284 1.564  -1.360 H11 IKE 39 
IKE H12 H12 H 0 1 N N N 15.026 34.916 -16.860 -6.402 -2.178 -0.264 H12 IKE 40 
IKE H13 H13 H 0 1 N N N 10.119 33.496 -7.828  4.486  -1.369 2.002  H13 IKE 41 
IKE H14 H14 H 0 1 N N N 14.222 32.763 -17.213 -4.897 -3.591 -2.191 H14 IKE 42 
IKE H15 H15 H 0 1 N N N 14.233 32.582 -15.426 -4.637 -4.357 -0.605 H15 IKE 43 
IKE H16 H16 H 0 1 N N N 12.787 33.257 -16.251 -6.278 -4.257 -1.288 H16 IKE 44 
IKE H17 H17 H 0 1 N N N 6.753  35.264 -4.700  8.538  -0.194 -0.554 H17 IKE 45 
# 
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 
IKE C1  N5  DOUB Y N 1  
IKE C1  N4  SING Y N 2  
IKE C1  N7  SING Y N 3  
IKE C2  C3  DOUB Y N 4  
IKE C2  C6  SING N N 5  
IKE C2  N10 SING Y N 6  
IKE C3  C16 SING N N 7  
IKE C3  C13 SING Y N 8  
IKE N4  C9  DOUB Y N 9  
IKE N5  C8  SING Y N 10 
IKE C6  O18 DOUB N N 11 
IKE C6  N14 SING N N 12 
IKE N7  C17 SING Y N 13 
IKE N7  C12 SING Y N 14 
IKE C8  C12 DOUB Y N 15 
IKE C8  C19 SING N N 16 
IKE C9  N14 SING N N 17 
IKE C9  C15 SING Y N 18 
IKE N10 N11 SING Y N 19 
IKE N10 C22 SING N N 20 
IKE N11 C13 DOUB Y N 21 
IKE C15 C17 DOUB Y N 22 
IKE C16 O20 DOUB N N 23 
IKE C16 N21 SING N N 24 
IKE C19 C23 DOUB Y N 25 
IKE C19 C24 SING Y N 26 
IKE N21 C25 SING N N 27 
IKE C23 C26 SING Y N 28 
IKE C24 C27 DOUB Y N 29 
IKE C26 C28 DOUB Y N 30 
IKE C27 C28 SING Y N 31 
IKE C13 H1  SING N N 32 
IKE C15 H2  SING N N 33 
IKE C17 H3  SING N N 34 
IKE C22 H4  SING N N 35 
IKE C22 H5  SING N N 36 
IKE C22 H6  SING N N 37 
IKE C24 H7  SING N N 38 
IKE C26 H8  SING N N 39 
IKE C28 H9  SING N N 40 
IKE C12 H10 SING N N 41 
IKE N14 H11 SING N N 42 
IKE N21 H12 SING N N 43 
IKE C23 H13 SING N N 44 
IKE C25 H14 SING N N 45 
IKE C25 H15 SING N N 46 
IKE C25 H16 SING N N 47 
IKE C27 H17 SING N N 48 
# 
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 
IKE SMILES           ACDLabs              12.01 "O=C(NC)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1"                                                                                                    
IKE InChI            InChI                1.03  "InChI=1S/C19H17N7O2/c1-20-17(27)13-10-21-25(2)16(13)18(28)23-15-8-9-26-11-14(22-19(26)24-15)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,20,27)(H,22,23,24,28)" 
IKE InChIKey         InChI                1.03  FNXARQHKLABKOU-UHFFFAOYSA-N                                                                                                                         
IKE SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4"                                                                                                    
IKE SMILES           CACTVS               3.385 "CNC(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4"                                                                                                    
IKE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4)C"                                                                                                    
IKE SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4)C"                                                                                                    
# 
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 
IKE "SYSTEMATIC NAME" ACDLabs              12.01 "N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide" 
IKE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}4,2-dimethyl-~{N}3-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3,4-dicarboxamide"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IKE "Create component" 2022-01-26 RCSB 
IKE "Initial release"  2022-10-12 RCSB 
# 
