data_KHU
# 
_chem_comp.id                                    KHU 
_chem_comp.name                                  "N-(3-{3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopyridazin-1(4H)-yl}phenyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H16 F N5 O2" 
_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                        389.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KHU 
_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        5SKN 
_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 
KHU N1  N1  N 0 1 Y N N 91.602  -6.234  16.255 -2.783 -1.285 -0.138 N1  KHU 1  
KHU C4  C1  C 0 1 Y N N 91.021  -8.199  17.041 -4.274 0.022  -1.109 C4  KHU 2  
KHU C5  C2  C 0 1 Y N N 91.662  -7.574  15.997 -3.060 0.015  -0.458 C5  KHU 3  
KHU C6  C3  C 0 1 Y N N 92.054  -5.175  15.464 -1.645 -1.746 0.538  C6  KHU 4  
KHU C7  C4  C 0 1 Y N N 91.204  -4.718  14.472 -1.223 -1.114 1.700  C7  KHU 5  
KHU C8  C5  C 0 1 Y N N 91.607  -3.643  13.696 -0.102 -1.570 2.365  C8  KHU 6  
KHU C10 C6  C 0 1 Y N N 93.683  -3.509  14.874 0.185  -3.288 0.718  C10 KHU 7  
KHU C17 C7  C 0 1 N N N 92.558  -9.986  13.143 -1.948 3.541  0.531  C17 KHU 8  
KHU C20 C8  C 0 1 Y N N 96.458  -8.130  12.959 1.763  0.705  -0.422 C20 KHU 9  
KHU C21 C9  C 0 1 N N N 99.292  -9.353  12.839 4.882  -1.048 -0.332 C21 KHU 10 
KHU C26 C10 C 0 1 Y N N 95.180  -6.131  12.621 2.078  3.057  -0.034 C26 KHU 11 
KHU C28 C11 C 0 1 N N N 98.292  -10.490 12.875 5.512  -2.365 -0.707 C28 KHU 12 
KHU N2  N2  N 0 1 Y N N 90.921  -6.033  17.453 -3.844 -2.073 -0.603 N2  KHU 13 
KHU C3  C12 C 0 1 Y N N 90.576  -7.216  17.923 -4.726 -1.295 -1.178 C3  KHU 14 
KHU C9  C13 C 0 1 Y N N 92.834  -3.035  13.887 0.602  -2.655 1.874  C9  KHU 15 
KHU C11 C14 C 0 1 Y N N 93.288  -4.579  15.662 -0.940 -2.840 0.050  C11 KHU 16 
KHU F12 F1  F 0 1 N N N 94.111  -5.056  16.623 -1.350 -3.461 -1.078 F12 KHU 17 
KHU N13 N3  N 0 1 N N N 93.359  -7.644  14.271 -0.907 1.121  -0.270 N13 KHU 18 
KHU C14 C15 C 0 1 N N N 92.314  -8.210  14.825 -2.216 1.190  -0.160 C14 KHU 19 
KHU N15 N4  N 0 1 N N N 93.990  -8.122  13.247 -0.148 2.122  -0.014 N15 KHU 20 
KHU C16 C16 C 0 1 N N N 91.850  -9.474  14.248 -2.825 2.461  0.265  C16 KHU 21 
KHU C18 C17 C 0 1 N N N 93.625  -9.286  12.667 -0.617 3.328  0.377  C18 KHU 22 
KHU C19 C18 C 0 1 Y N N 95.213  -7.482  12.922 1.234  1.961  -0.157 C19 KHU 23 
KHU N22 N5  N 0 1 N N N 98.953  -8.033  12.705 3.673  -0.715 -0.826 N22 KHU 24 
KHU C23 C19 C 0 1 Y N N 97.656  -7.446  12.652 3.135  0.550  -0.564 C23 KHU 25 
KHU O24 O1  O 0 1 N N N 90.901  -10.069 14.719 -4.035 2.580  0.384  O24 KHU 26 
KHU O25 O2  O 0 1 N N N 100.479 -9.626  12.914 5.462  -0.289 0.414  O25 KHU 27 
KHU C27 C20 C 0 1 Y N N 96.344  -5.445  12.327 3.442  2.901  -0.186 C27 KHU 28 
KHU C29 C21 C 0 1 Y N N 97.577  -6.089  12.342 3.973  1.652  -0.445 C29 KHU 29 
KHU H1  H1  H 0 1 N N N 90.886  -9.264  17.157 -4.784 0.892  -1.497 H1  KHU 30 
KHU H2  H2  H 0 1 N N N 90.247  -5.189  14.306 -1.771 -0.266 2.084  H2  KHU 31 
KHU H3  H3  H 0 1 N N N 90.948  -3.272  12.925 0.226  -1.079 3.268  H3  KHU 32 
KHU H4  H4  H 0 1 N N N 94.647  -3.047  15.029 0.734  -4.138 0.340  H4  KHU 33 
KHU H5  H5  H 0 1 N N N 92.260  -10.916 12.682 -2.327 4.503  0.843  H5  KHU 34 
KHU H6  H6  H 0 1 N N N 96.501  -9.175  13.228 1.110  -0.150 -0.514 H6  KHU 35 
KHU H7  H7  H 0 1 N N N 94.235  -5.608  12.616 1.666  4.035  0.168  H7  KHU 36 
KHU H8  H8  H 0 1 N N N 98.827  -11.447 12.969 4.847  -2.907 -1.380 H8  KHU 37 
KHU H9  H9  H 0 1 N N N 97.620  -10.360 13.736 6.464  -2.183 -1.205 H9  KHU 38 
KHU H10 H10 H 0 1 N N N 97.703  -10.489 11.946 5.679  -2.957 0.192  H10 KHU 39 
KHU H11 H11 H 0 1 N N N 90.037  -7.394  18.842 -5.651 -1.620 -1.630 H11 KHU 40 
KHU H12 H12 H 0 1 N N N 93.128  -2.197  13.272 1.479  -3.009 2.396  H12 KHU 41 
KHU H13 H13 H 0 1 N N N 94.182  -9.663  11.822 0.077  4.133  0.568  H13 KHU 42 
KHU H14 H14 H 0 1 N N N 99.720  -7.395  12.635 3.176  -1.351 -1.364 H14 KHU 43 
KHU H15 H15 H 0 1 N N N 96.295  -4.394  12.082 4.095  3.757  -0.103 H15 KHU 44 
KHU H16 H16 H 0 1 N N N 98.476  -5.536  12.113 5.041  1.531  -0.555 H16 KHU 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 
KHU N1  N2  SING Y N 1  
KHU N1  C5  SING Y N 2  
KHU N1  C6  SING N N 3  
KHU N2  C3  DOUB Y N 4  
KHU C3  C4  SING Y N 5  
KHU C4  C5  DOUB Y N 6  
KHU C5  C14 SING N N 7  
KHU C6  C11 DOUB Y N 8  
KHU C6  C7  SING Y N 9  
KHU C7  C8  DOUB Y N 10 
KHU C8  C9  SING Y N 11 
KHU C9  C10 DOUB Y N 12 
KHU C10 C11 SING Y N 13 
KHU C11 F12 SING N N 14 
KHU N13 C14 DOUB N N 15 
KHU N13 N15 SING N N 16 
KHU C14 C16 SING N N 17 
KHU N15 C19 SING N N 18 
KHU N15 C18 SING N N 19 
KHU C16 O24 DOUB N N 20 
KHU C16 C17 SING N N 21 
KHU C17 C18 DOUB N N 22 
KHU C19 C26 DOUB Y N 23 
KHU C19 C20 SING Y N 24 
KHU C20 C23 DOUB Y N 25 
KHU C21 N22 SING N N 26 
KHU C21 C28 SING N N 27 
KHU C21 O25 DOUB N N 28 
KHU N22 C23 SING N N 29 
KHU C23 C29 SING Y N 30 
KHU C26 C27 SING Y N 31 
KHU C27 C29 DOUB Y N 32 
KHU C4  H1  SING N N 33 
KHU C7  H2  SING N N 34 
KHU C8  H3  SING N N 35 
KHU C10 H4  SING N N 36 
KHU C17 H5  SING N N 37 
KHU C20 H6  SING N N 38 
KHU C26 H7  SING N N 39 
KHU C28 H8  SING N N 40 
KHU C28 H9  SING N N 41 
KHU C28 H10 SING N N 42 
KHU C3  H11 SING N N 43 
KHU C9  H12 SING N N 44 
KHU C18 H13 SING N N 45 
KHU N22 H14 SING N N 46 
KHU C27 H15 SING N N 47 
KHU C29 H16 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 
KHU SMILES           ACDLabs              12.01 "CC(=O)Nc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1ccccc1F"                                                                                    
KHU InChI            InChI                1.03  "InChI=1S/C21H16FN5O2/c1-14(28)24-15-5-4-6-16(13-15)26-12-10-20(29)21(25-26)19-9-11-23-27(19)18-8-3-2-7-17(18)22/h2-13H,1H3,(H,24,28)" 
KHU InChIKey         InChI                1.03  UROQMGYHXBJWAK-UHFFFAOYSA-N                                                                                                            
KHU SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4F"                                                                                    
KHU SMILES           CACTVS               3.385 "CC(=O)Nc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4F"                                                                                    
KHU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4F"                                                                                    
KHU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4F"                                                                                    
# 
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 
KHU "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-{3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopyridazin-1(4H)-yl}phenyl)acetamide"        
KHU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-[3-[2-(2-fluorophenyl)pyrazol-3-yl]-4-oxidanylidene-pyridazin-1-yl]phenyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KHU "Create component" 2022-02-03 RCSB 
KHU "Initial release"  2022-10-12 RCSB 
# 
