data_K9O
# 
_chem_comp.id                                    K9O 
_chem_comp.name                                  "4-chloro-1-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-6-yl)-1H-pyrazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 Cl N5 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                        393.869 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K9O 
_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        5SJW 
_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 
K9O C4   C1  C  0 1 Y N N 92.870 -9.752  13.164 -0.071 0.576  -0.209 C4   K9O 1  
K9O C5   C2  C  0 1 Y N N 94.266 -9.699  13.150 0.189  1.326  0.936  C5   K9O 2  
K9O C6   C3  C  0 1 Y N N 95.013 -10.344 12.167 1.465  1.468  1.398  C6   K9O 3  
K9O C7   C4  C  0 1 Y N N 92.214 -10.501 12.210 0.965  -0.038 -0.894 C7   K9O 4  
K9O C8   C5  C  0 1 Y N N 92.949 -11.171 11.217 2.267  0.098  -0.434 C8   K9O 5  
K9O N12  N1  N  0 1 Y N N 92.578 -11.948 10.159 3.490  -0.371 -0.870 N12  K9O 6  
K9O C13  C6  C  0 1 Y N N 93.646 -13.172 8.303  5.889  -0.170 -0.095 C13  K9O 7  
K9O C15  C7  C  0 1 Y N N 92.402 -14.215 6.512  8.116  0.104  0.760  C15  K9O 8  
K9O C17  C8  C  0 1 Y N N 94.806 -14.374 6.592  7.743  -1.210 -1.214 C17  K9O 9  
K9O C20  C9  C  0 1 Y N N 91.844 -7.250  15.785 -3.792 0.350  -0.265 C20  K9O 10 
K9O C22  C10 C  0 1 Y N N 91.008 -7.883  16.691 -4.636 1.437  -0.431 C22  K9O 11 
K9O C24  C11 C  0 1 N N N 92.741 -4.890  15.491 -4.017 -2.130 -0.617 C24  K9O 12 
K9O C26  C12 C  0 1 N N N 91.975 -4.210  14.339 -4.293 -2.756 0.752  C26  K9O 13 
K9O C28  C13 C  0 1 N N N 92.627 -2.872  13.923 -5.803 -2.867 0.967  C28  K9O 14 
K9O C1   C14 C  0 1 N N N 92.556 -7.883  14.676 -2.403 0.376  0.216  C1   K9O 15 
K9O N2   N2  N  0 1 N N N 92.162 -9.094  14.192 -1.386 0.437  -0.666 N2   K9O 16 
K9O O3   O1  O  0 1 N N N 93.511 -7.266  14.233 -2.172 0.343  1.410  O3   K9O 17 
K9O C9   C15 C  0 1 Y N N 94.368 -11.093 11.192 2.526  0.857  0.722  C9   K9O 18 
K9O N10  N3  N  0 1 Y N N 94.814 -11.851 10.101 3.865  0.817  0.934  N10  K9O 19 
K9O C11  C16 C  0 1 Y N N 93.665 -12.350 9.518  4.438  0.097  0.002  C11  K9O 20 
K9O C14  C17 C  0 1 Y N N 92.426 -13.467 7.677  6.764  0.361  0.853  C14  K9O 21 
K9O C16  C18 C  0 1 Y N N 93.589 -14.679 5.976  8.605  -0.680 -0.270 C16  K9O 22 
K9O C18  C19 C  0 1 Y N N 94.855 -13.605 7.746  6.388  -0.960 -1.132 C18  K9O 23 
K9O N19  N4  N  0 1 Y N N 91.926 -5.933  16.152 -4.514 -0.752 -0.632 N19  K9O 24 
K9O N21  N5  N  0 1 Y N N 91.170 -5.760  17.198 -5.693 -0.394 -0.993 N21  K9O 25 
K9O C23  C20 C  0 1 Y N N 90.587 -6.884  17.574 -5.838 0.903  -0.904 C23  K9O 26 
K9O CL25 CL1 CL 0 0 N N N 90.538 -9.562  16.680 -4.276 3.106  -0.117 CL25 K9O 27 
K9O C27  C21 C  0 1 N N N 90.493 -4.023  14.704 -3.664 -4.149 0.812  C27  K9O 28 
K9O H1   H1  H  0 1 N N N 94.779 -9.144  13.921 -0.627 1.800  1.462  H1   K9O 29 
K9O H2   H2  H  0 1 N N N 96.090 -10.262 12.163 1.656  2.052  2.287  H2   K9O 30 
K9O H3   H3  H  0 1 N N N 91.136 -10.573 12.226 0.761  -0.619 -1.781 H3   K9O 31 
K9O H4   H4  H  0 1 N N N 91.637 -12.177 9.908  3.649  -0.928 -1.649 H4   K9O 32 
K9O H5   H5  H  0 1 N N N 91.463 -14.434 6.026  8.795  0.514  1.493  H5   K9O 33 
K9O H6   H6  H  0 1 N N N 95.725 -14.744 6.162  8.131  -1.821 -2.015 H6   K9O 34 
K9O H7   H7  H  0 1 N N N 93.015 -4.128  16.235 -2.944 -2.132 -0.808 H7   K9O 35 
K9O H8   H8  H  0 1 N N N 93.653 -5.353  15.087 -4.524 -2.708 -1.389 H8   K9O 36 
K9O H9   H9  H  0 1 N N N 92.020 -4.883  13.470 -3.860 -2.129 1.532  H9   K9O 37 
K9O H10  H10 H  0 1 N N N 92.050 -2.422  13.101 -5.999 -3.313 1.942  H10  K9O 38 
K9O H11  H11 H  0 1 N N N 92.636 -2.186  14.783 -6.251 -1.874 0.925  H11  K9O 39 
K9O H12  H12 H  0 1 N N N 93.659 -3.055  13.589 -6.236 -3.494 0.188  H12  K9O 40 
K9O H13  H13 H  0 1 N N N 91.348 -9.529  14.576 -1.566 0.383  -1.618 H13  K9O 41 
K9O H15  H15 H  0 1 N N N 91.501 -13.109 8.105  6.384  0.973  1.657  H15  K9O 42 
K9O H16  H16 H  0 1 N N N 93.576 -15.279 5.078  9.665  -0.879 -0.338 H16  K9O 43 
K9O H17  H17 H  0 1 N N N 95.800 -13.348 8.202  5.716  -1.375 -1.868 H17  K9O 44 
K9O H18  H18 H  0 1 N N N 89.912 -7.008  18.407 -6.730 1.462  -1.147 H18  K9O 45 
K9O H19  H19 H  0 1 N N N 89.968 -3.537  13.869 -2.588 -4.070 0.658  H19  K9O 46 
K9O H20  H20 H  0 1 N N N 90.038 -5.005  14.902 -3.861 -4.595 1.787  H20  K9O 47 
K9O H21  H21 H  0 1 N N N 90.413 -3.394  15.603 -4.097 -4.776 0.032  H21  K9O 48 
# 
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 
K9O C1  N2   SING N N 1  
K9O C1  O3   DOUB N N 2  
K9O C1  C20  SING N N 3  
K9O N2  C4   SING N N 4  
K9O C4  C5   DOUB Y N 5  
K9O C4  C7   SING Y N 6  
K9O C5  C6   SING Y N 7  
K9O C6  C9   DOUB Y N 8  
K9O C7  C8   DOUB Y N 9  
K9O C8  C9   SING Y N 10 
K9O C8  N12  SING Y N 11 
K9O C9  N10  SING Y N 12 
K9O N10 C11  DOUB Y N 13 
K9O C11 N12  SING Y N 14 
K9O C11 C13  SING N N 15 
K9O C13 C14  DOUB Y N 16 
K9O C13 C18  SING Y N 17 
K9O C14 C15  SING Y N 18 
K9O C15 C16  DOUB Y N 19 
K9O C16 C17  SING Y N 20 
K9O C17 C18  DOUB Y N 21 
K9O N19 C20  SING Y N 22 
K9O N19 N21  SING Y N 23 
K9O N19 C24  SING N N 24 
K9O C20 C22  DOUB Y N 25 
K9O N21 C23  DOUB Y N 26 
K9O C22 CL25 SING N N 27 
K9O C22 C23  SING Y N 28 
K9O C24 C26  SING N N 29 
K9O C26 C27  SING N N 30 
K9O C26 C28  SING N N 31 
K9O C5  H1   SING N N 32 
K9O C6  H2   SING N N 33 
K9O C7  H3   SING N N 34 
K9O N12 H4   SING N N 35 
K9O C15 H5   SING N N 36 
K9O C17 H6   SING N N 37 
K9O C24 H7   SING N N 38 
K9O C24 H8   SING N N 39 
K9O C26 H9   SING N N 40 
K9O C28 H10  SING N N 41 
K9O C28 H11  SING N N 42 
K9O C28 H12  SING N N 43 
K9O N2  H13  SING N N 44 
K9O C14 H15  SING N N 45 
K9O C16 H16  SING N N 46 
K9O C18 H17  SING N N 47 
K9O C23 H18  SING N N 48 
K9O C27 H19  SING N N 49 
K9O C27 H20  SING N N 50 
K9O C27 H21  SING N N 51 
# 
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 
K9O SMILES           ACDLabs              12.01 "Clc1cnn(CC(C)C)c1C(=O)Nc1ccc2nc([NH]c2c1)c1ccccc1"                                                                                                    
K9O InChI            InChI                1.03  "InChI=1S/C21H20ClN5O/c1-13(2)12-27-19(16(22)11-23-27)21(28)24-15-8-9-17-18(10-15)26-20(25-17)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,24,28)(H,25,26)" 
K9O InChIKey         InChI                1.03  WUTXTLLQXHZSAP-UHFFFAOYSA-N                                                                                                                            
K9O SMILES_CANONICAL CACTVS               3.385 "CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccc3nc([nH]c3c2)c4ccccc4"                                                                                                    
K9O SMILES           CACTVS               3.385 "CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccc3nc([nH]c3c2)c4ccccc4"                                                                                                    
K9O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)[nH]c(n3)c4ccccc4"                                                                                                
K9O SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)[nH]c(n3)c4ccccc4"                                                                                                
# 
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 
K9O "SYSTEMATIC NAME" ACDLabs              12.01 "4-chloro-1-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-6-yl)-1H-pyrazole-5-carboxamide"      
K9O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-chloranyl-2-(2-methylpropyl)-~{N}-(2-phenyl-3~{H}-benzimidazol-5-yl)pyrazole-3-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 
K9O "Create component" 2022-02-03 RCSB 
K9O "Initial release"  2022-10-12 RCSB 
# 
