data_K3F
# 
_chem_comp.id                                    K3F 
_chem_comp.name                                  "4-chloro-1-methyl-N-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 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                     2022-02-02 
_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                        351.790 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K3F 
_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        5SJI 
_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 
K3F N3   N1  N  0 1 Y N N 95.235 -12.288 9.510  3.308  1.255  0.453  N3   K3F 1  
K3F C4   C1  C  0 1 Y N N 95.767 -10.850 11.500 0.836  1.764  0.810  C4   K3F 2  
K3F C6   C2  C  0 1 Y N N 92.887 -10.794 11.831 0.510  -0.896 0.033  C6   K3F 3  
K3F C7   C3  C  0 1 Y N N 94.019 -12.731 9.025  3.926  0.100  0.057  C7   K3F 4  
K3F C8   C4  C  0 1 Y N N 95.125 -10.162 12.541 -0.422 1.207  0.749  C8   K3F 5  
K3F C10  C5  C  0 1 Y N N 93.874 -13.548 7.820  5.387  -0.070 -0.106 C10  K3F 6  
K3F C13  C6  C  0 1 Y N N 95.038 -14.074 7.212  6.250  0.994  0.156  C13  K3F 7  
K3F C15  C7  C  0 1 Y N N 92.421 -14.500 6.130  7.271  -1.450 -0.667 C15  K3F 8  
K3F C17  C8  C  0 1 Y N N 91.769 -8.421  15.379 -4.281 -0.442 -0.051 C17  K3F 9  
K3F C20  C9  C  0 1 Y N N 92.330 -7.177  15.640 -5.461 0.260  -0.238 C20  K3F 10 
K3F C22  C10 C  0 1 Y N N 91.768 -6.734  16.808 -6.480 -0.688 -0.105 C22  K3F 11 
K3F C1   C11 C  0 1 Y N N 94.944 -11.538 10.648 1.949  1.000  0.486  C1   K3F 12 
K3F C2   C12 C  0 1 Y N N 93.525 -11.517 10.792 1.793  -0.342 0.096  C2   K3F 13 
K3F N5   N2  N  0 1 Y N N 93.021 -12.305 9.764  3.031  -0.833 -0.156 N5   K3F 14 
K3F C9   C13 C  0 1 Y N N 93.722 -10.114 12.705 -0.587 -0.120 0.354  C9   K3F 15 
K3F N11  N3  N  0 1 N N N 93.281 -9.341  13.791 -1.873 -0.669 0.281  N11  K3F 16 
K3F C12  C14 C  0 1 Y N N 92.602 -13.769 7.274  5.907  -1.298 -0.517 C12  K3F 17 
K3F C14  C15 C  0 1 N N N 92.045 -9.315  14.247 -2.916 0.102  -0.087 C14  K3F 18 
K3F C16  C16 C  0 1 Y N N 94.826 -14.849 6.071  7.611  0.829  0.002  C16  K3F 19 
K3F O18  O1  O  0 1 N N N 91.237 -10.011 13.707 -2.727 1.249  -0.447 O18  K3F 20 
K3F C19  C17 C  0 1 Y N N 93.560 -15.048 5.552  8.120  -0.389 -0.412 C19  K3F 21 
K3F N21  N4  N  0 1 Y N N 90.931 -8.669  16.399 -4.642 -1.740 0.179  N21  K3F 22 
K3F CL23 CL1 CL 0 0 N N N 93.543 -6.294  14.724 -5.637 1.955  -0.567 CL23 K3F 23 
K3F N24  N5  N  0 1 Y N N 90.954 -7.675  17.210 -5.921 -1.846 0.140  N24  K3F 24 
K3F C25  C18 C  0 1 N N N 90.126 -9.888  16.602 -3.711 -2.843 0.430  C25  K3F 25 
K3F H1   H1  H  0 1 N N N 96.139 -12.469 9.123  3.742  2.094  0.673  H1   K3F 26 
K3F H2   H2  H  0 1 N N N 96.840 -10.838 11.378 0.957  2.795  1.109  H2   K3F 27 
K3F H3   H3  H  0 1 N N N 91.812 -10.774 11.936 0.377  -1.923 -0.273 H3   K3F 28 
K3F H4   H4  H  0 1 N N N 95.739 -9.639  13.259 -1.286 1.803  1.002  H4   K3F 29 
K3F H5   H5  H  0 1 N N N 96.026 -13.888 7.605  5.853  1.946  0.478  H5   K3F 30 
K3F H6   H6  H  0 1 N N N 91.441 -14.644 5.698  7.674  -2.399 -0.989 H6   K3F 31 
K3F H7   H7  H  0 1 N N N 91.960 -5.792  17.300 -7.540 -0.499 -0.188 H7   K3F 32 
K3F H9   H9  H  0 1 N N N 93.956 -8.767  14.254 -2.014 -1.605 0.495  H9   K3F 33 
K3F H10  H10 H  0 1 N N N 91.739 -13.350 7.770  5.245  -2.127 -0.716 H10  K3F 34 
K3F H11  H11 H  0 1 N N N 95.673 -15.305 5.580  8.280  1.653  0.204  H11  K3F 35 
K3F H12  H12 H  0 1 N N N 93.452 -15.652 4.663  9.187  -0.513 -0.531 H12  K3F 36 
K3F H13  H13 H  0 1 N N N 89.562 -9.803  17.543 -3.398 -2.824 1.474  H13  K3F 37 
K3F H14  H14 H  0 1 N N N 89.424 -10.007 15.764 -4.205 -3.791 0.216  H14  K3F 38 
K3F H15  H15 H  0 1 N N N 90.791 -10.763 16.651 -2.837 -2.735 -0.213 H15  K3F 39 
# 
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 
K3F C1  C2   DOUB Y N 1  
K3F C1  N3   SING Y N 2  
K3F C1  C4   SING Y N 3  
K3F C2  N5   SING Y N 4  
K3F C2  C6   SING Y N 5  
K3F N3  C7   SING Y N 6  
K3F C4  C8   DOUB Y N 7  
K3F N5  C7   DOUB Y N 8  
K3F C6  C9   DOUB Y N 9  
K3F C7  C10  SING N N 10 
K3F C8  C9   SING Y N 11 
K3F C9  N11  SING N N 12 
K3F C10 C12  DOUB Y N 13 
K3F C10 C13  SING Y N 14 
K3F N11 C14  SING N N 15 
K3F C12 C15  SING Y N 16 
K3F C13 C16  DOUB Y N 17 
K3F C14 C17  SING N N 18 
K3F C14 O18  DOUB N N 19 
K3F C15 C19  DOUB Y N 20 
K3F C16 C19  SING Y N 21 
K3F C17 C20  DOUB Y N 22 
K3F C17 N21  SING Y N 23 
K3F C20 C22  SING Y N 24 
K3F C20 CL23 SING N N 25 
K3F N21 N24  SING Y N 26 
K3F N21 C25  SING N N 27 
K3F C22 N24  DOUB Y N 28 
K3F N3  H1   SING N N 29 
K3F C4  H2   SING N N 30 
K3F C6  H3   SING N N 31 
K3F C8  H4   SING N N 32 
K3F C13 H5   SING N N 33 
K3F C15 H6   SING N N 34 
K3F C22 H7   SING N N 35 
K3F N11 H9   SING N N 36 
K3F C12 H10  SING N N 37 
K3F C16 H11  SING N N 38 
K3F C19 H12  SING N N 39 
K3F C25 H13  SING N N 40 
K3F C25 H14  SING N N 41 
K3F C25 H15  SING N N 42 
# 
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 
K3F SMILES           ACDLabs              12.01 "O=C(Nc1ccc2[NH]c(nc2c1)c1ccccc1)c1c(Cl)cnn1C"                                                                                      
K3F InChI            InChI                1.03  "InChI=1S/C18H14ClN5O/c1-24-16(13(19)10-20-24)18(25)21-12-7-8-14-15(9-12)23-17(22-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,25)(H,22,23)" 
K3F InChIKey         InChI                1.03  JRYUEVSLSDUBAD-UHFFFAOYSA-N                                                                                                         
K3F SMILES_CANONICAL CACTVS               3.385 "Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4"                                                                                      
K3F SMILES           CACTVS               3.385 "Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4"                                                                                      
K3F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)nc([nH]3)c4ccccc4"                                                                                  
K3F SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)nc([nH]3)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 
K3F "SYSTEMATIC NAME" ACDLabs              12.01 "4-chloro-1-methyl-N-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-5-carboxamide"      
K3F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-chloranyl-2-methyl-~{N}-(2-phenyl-1~{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 
K3F "Create component" 2022-02-02 RCSB 
K3F "Initial release"  2022-10-12 RCSB 
# 
