data_KE6
# 
_chem_comp.id                                    KE6 
_chem_comp.name                                  "6-methyl-N-[1-(propan-2-yl)-1H-pyrazol-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-03 
_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                        337.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KE6 
_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        5SKC 
_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 
KE6 C5  C1  C 0 1 Y N N 12.270 37.746 -12.010 2.056  -0.714 0.111  C5  KE6 1  
KE6 C7  C2  C 0 1 Y N N 11.644 36.819 -11.150 2.347  0.508  0.739  C7  KE6 2  
KE6 C10 C3  C 0 1 Y N N 10.598 37.520 -10.610 3.684  0.698  0.678  C10 KE6 3  
KE6 C15 C4  C 0 1 Y N N 15.255 33.469 -16.231 -2.387 1.850  0.356  C15 KE6 4  
KE6 C17 C5  C 0 1 N N N 9.693  39.880 -10.887 5.648  -0.561 -0.244 C17 KE6 5  
KE6 C20 C6  C 0 1 Y N N 16.659 37.644 -16.511 -4.108 -2.365 -0.023 C20 KE6 6  
KE6 C21 C7  C 0 1 Y N N 14.398 32.382 -16.237 -2.159 1.656  -1.005 C21 KE6 7  
KE6 C22 C8  C 0 1 Y N N 16.446 33.294 -16.928 -2.349 3.151  0.852  C22 KE6 8  
KE6 C24 C9  C 0 1 N N N 8.263  39.499 -11.248 6.480  0.013  0.905  C24 KE6 9  
KE6 C1  C10 C 0 1 Y N N 14.797 36.889 -14.653 -1.642 -1.235 0.283  C1  KE6 10 
KE6 N2  N1  N 0 1 Y N N 11.642 38.909 -12.043 3.186  -1.236 -0.305 N2  KE6 11 
KE6 C3  C11 C 0 1 N N N 13.725 36.586 -13.634 -0.300 -0.639 0.442  C3  KE6 12 
KE6 N4  N2  N 0 1 Y N N 10.606 38.748 -11.171 4.224  -0.359 0.036  N4  KE6 13 
KE6 N6  N3  N 0 1 N N N 13.400 37.636 -12.818 0.784  -1.280 -0.040 N6  KE6 14 
KE6 N8  N4  N 0 1 Y N N 15.232 38.161 -14.668 -1.765 -2.458 -0.222 N8  KE6 15 
KE6 C9  C12 C 0 1 Y N N 15.266 35.931 -15.596 -2.776 -0.511 0.672  C9  KE6 16 
KE6 N11 N5  N 0 1 N N N 14.827 34.612 -15.524 -2.652 0.768  1.200  N11 KE6 17 
KE6 O12 O1  O 0 1 N N N 13.136 35.512 -13.597 -0.173 0.430  1.007  O12 KE6 18 
KE6 N13 N6  N 0 1 Y N N 16.747 32.173 -17.589 -2.100 4.148  0.020  N13 KE6 19 
KE6 N14 N7  N 0 1 Y N N 14.669 31.244 -16.877 -1.917 2.707  -1.770 N14 KE6 20 
KE6 C16 C13 C 0 1 Y N N 16.213 36.342 -16.528 -4.035 -1.094 0.513  C16 KE6 21 
KE6 C18 C14 C 0 1 Y N N 15.844 31.199 -17.501 -1.890 3.923  -1.262 C18 KE6 22 
KE6 C19 C15 C 0 1 Y N N 16.162 38.530 -15.567 -2.940 -3.025 -0.380 C19 KE6 23 
KE6 C23 C16 C 0 1 N N N 10.160 41.140 -11.605 6.017  0.152  -1.546 C23 KE6 24 
KE6 C25 C17 C 0 1 N N N 16.577 39.969 -15.551 -3.021 -4.414 -0.958 C25 KE6 25 
KE6 H27 H1  H 0 1 N N N 11.925 35.793 -10.961 1.629  1.177  1.191  H27 KE6 26 
KE6 H28 H2  H 0 1 N N N 9.897  37.158 -9.873  4.224  1.547  1.072  H28 KE6 27 
KE6 H31 H3  H 0 1 N N N 9.722  40.082 -9.806  5.851  -1.627 -0.343 H31 KE6 28 
KE6 H33 H4  H 0 1 N N N 17.394 37.975 -17.230 -5.067 -2.845 -0.158 H33 KE6 29 
KE6 H34 H5  H 0 1 N N N 13.466 32.459 -15.698 -2.180 0.663  -1.428 H34 KE6 30 
KE6 H35 H6  H 0 1 N N N 17.161 34.103 -16.935 -2.520 3.343  1.901  H35 KE6 31 
KE6 H40 H7  H 0 1 N N N 7.593  40.344 -11.034 6.217  -0.495 1.833  H40 KE6 32 
KE6 H41 H8  H 0 1 N N N 8.209  39.250 -12.318 7.539  -0.137 0.696  H41 KE6 33 
KE6 H39 H9  H 0 1 N N N 7.955  38.627 -10.653 6.276  1.079  1.004  H39 KE6 34 
KE6 H26 H10 H 0 1 N N N 14.040 38.404 -12.800 0.682  -2.132 -0.491 H26 KE6 35 
KE6 H29 H11 H 0 1 N N N 14.091 34.449 -14.867 -2.748 0.910  2.155  H29 KE6 36 
KE6 H30 H12 H 0 1 N N N 16.595 35.645 -17.259 -4.930 -0.563 0.802  H30 KE6 37 
KE6 H32 H13 H 0 1 N N N 16.092 30.269 -17.990 -1.689 4.760  -1.915 H32 KE6 38 
KE6 H36 H14 H 0 1 N N N 9.470  41.967 -11.382 7.076  0.002  -1.755 H36 KE6 39 
KE6 H37 H15 H 0 1 N N N 11.171 41.404 -11.262 5.424  -0.257 -2.365 H37 KE6 40 
KE6 H38 H16 H 0 1 N N N 10.176 40.959 -12.690 5.813  1.218  -1.447 H38 KE6 41 
KE6 H42 H17 H 0 1 N N N 16.021 40.503 -14.766 -2.975 -5.146 -0.152 H42 KE6 42 
KE6 H44 H18 H 0 1 N N N 17.656 40.037 -15.347 -3.959 -4.528 -1.500 H44 KE6 43 
KE6 H43 H19 H 0 1 N N N 16.360 40.424 -16.529 -2.185 -4.573 -1.640 H43 KE6 44 
# 
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 
KE6 C1  C9  DOUB Y N 1  
KE6 C1  C3  SING N N 2  
KE6 C1  N8  SING Y N 3  
KE6 N2  N4  SING Y N 4  
KE6 N2  C5  DOUB Y N 5  
KE6 C3  N6  SING N N 6  
KE6 C3  O12 DOUB N N 7  
KE6 N4  C10 SING Y N 8  
KE6 N4  C17 SING N N 9  
KE6 C5  N6  SING N N 10 
KE6 C5  C7  SING Y N 11 
KE6 C7  C10 DOUB Y N 12 
KE6 N8  C19 DOUB Y N 13 
KE6 C9  C16 SING Y N 14 
KE6 C9  N11 SING N N 15 
KE6 N11 C15 SING N N 16 
KE6 N13 C22 DOUB Y N 17 
KE6 N13 C18 SING Y N 18 
KE6 N14 C18 DOUB Y N 19 
KE6 N14 C21 SING Y N 20 
KE6 C15 C22 SING Y N 21 
KE6 C15 C21 DOUB Y N 22 
KE6 C16 C20 DOUB Y N 23 
KE6 C17 C23 SING N N 24 
KE6 C17 C24 SING N N 25 
KE6 C19 C20 SING Y N 26 
KE6 C19 C25 SING N N 27 
KE6 C7  H27 SING N N 28 
KE6 C10 H28 SING N N 29 
KE6 C17 H31 SING N N 30 
KE6 C20 H33 SING N N 31 
KE6 C21 H34 SING N N 32 
KE6 C22 H35 SING N N 33 
KE6 C24 H40 SING N N 34 
KE6 C24 H41 SING N N 35 
KE6 C24 H39 SING N N 36 
KE6 N6  H26 SING N N 37 
KE6 N11 H29 SING N N 38 
KE6 C16 H30 SING N N 39 
KE6 C18 H32 SING N N 40 
KE6 C23 H36 SING N N 41 
KE6 C23 H37 SING N N 42 
KE6 C23 H38 SING N N 43 
KE6 C25 H42 SING N N 44 
KE6 C25 H44 SING N N 45 
KE6 C25 H43 SING N N 46 
# 
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 
KE6 SMILES           ACDLabs              12.01 "CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc2cncnc2)n1"                                                                                    
KE6 InChI            InChI                1.03  "InChI=1S/C17H19N7O/c1-11(2)24-7-6-15(23-24)22-17(25)16-14(5-4-12(3)20-16)21-13-8-18-10-19-9-13/h4-11,21H,1-3H3,(H,22,23,25)" 
KE6 InChIKey         InChI                1.03  STOYVUDXBUTBHU-UHFFFAOYSA-N                                                                                                   
KE6 SMILES_CANONICAL CACTVS               3.385 "CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc3cncnc3)n1"                                                                                    
KE6 SMILES           CACTVS               3.385 "CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc3cncnc3)n1"                                                                                    
KE6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(n1)C(=O)Nc2ccn(n2)C(C)C)Nc3cncnc3"                                                                                  
KE6 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(n1)C(=O)Nc2ccn(n2)C(C)C)Nc3cncnc3"                                                                                  
# 
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 
KE6 "SYSTEMATIC NAME" ACDLabs              12.01 "6-methyl-N-[1-(propan-2-yl)-1H-pyrazol-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide" 
KE6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-methyl-~{N}-(1-propan-2-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-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 
KE6 "Create component" 2022-02-03 RCSB 
KE6 "Initial release"  2022-10-12 RCSB 
# 
