data_YKU
# 
_chem_comp.id                                    YKU 
_chem_comp.name                                  "3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-19 
_chem_comp.pdbx_modified_date                    2023-10-06 
_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                        364.399 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YKU 
_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        8T6J 
_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 
YKU C10 C1  C 0 1 Y N N 130.532 151.360 105.013 0.592  0.287  -0.006 C10 YKU 1  
YKU N12 N1  N 0 1 N N N 131.188 152.644 105.192 -0.790 0.458  0.003  N12 YKU 2  
YKU C13 C2  C 0 1 N N N 132.618 152.747 105.432 -1.603 -0.617 0.013  C13 YKU 3  
YKU C15 C3  C 0 1 Y N N 133.238 154.129 105.646 -3.070 -0.434 0.023  C15 YKU 4  
YKU C17 C4  C 0 1 Y N N 133.604 155.969 107.149 -4.986 1.024  0.031  C17 YKU 5  
YKU C20 C5  C 0 1 Y N N 133.945 154.793 104.653 -3.911 -1.545 0.039  C20 YKU 6  
YKU C21 C6  C 0 1 N N N 135.260 156.820 103.860 -6.166 -2.500 0.065  C21 YKU 7  
YKU C24 C7  C 0 1 Y N N 131.346 150.815 108.092 0.162  3.152  -0.702 C24 YKU 8  
YKU C26 C8  C 0 1 Y N N 130.291 151.609 110.094 0.744  5.373  -0.020 C26 YKU 9  
YKU C28 C9  C 0 1 Y N N 129.031 151.431 108.064 2.107  3.525  0.660  C28 YKU 10 
YKU C01 C10 C 0 1 Y N N 128.152 146.408 101.597 5.752  -3.516 -0.033 C01 YKU 11 
YKU C02 C11 C 0 1 Y N N 129.114 146.121 102.550 6.062  -2.168 -0.038 C02 YKU 12 
YKU C03 C12 C 0 1 Y N N 129.580 147.124 103.383 5.054  -1.226 -0.034 C03 YKU 13 
YKU C04 C13 C 0 1 Y N N 129.094 148.415 103.257 3.722  -1.635 -0.025 C04 YKU 14 
YKU C05 C14 C 0 1 Y N N 128.128 148.701 102.309 3.415  -2.994 -0.021 C05 YKU 15 
YKU C06 C15 C 0 1 Y N N 127.662 147.698 101.477 4.432  -3.928 -0.030 C06 YKU 16 
YKU C07 C16 C 0 1 Y N N 129.610 149.512 104.186 2.634  -0.626 -0.021 C07 YKU 17 
YKU C11 C17 C 0 1 Y N N 130.257 150.696 103.841 1.253  -0.901 -0.012 C11 YKU 18 
YKU C16 C18 C 0 1 Y N N 133.074 154.719 106.887 -3.615 0.851  0.021  C16 YKU 19 
YKU C18 C19 C 0 1 Y N N 134.307 156.633 106.162 -5.826 -0.072 0.041  C18 YKU 20 
YKU C19 C20 C 0 1 Y N N 134.477 156.049 104.919 -5.293 -1.364 0.048  C19 YKU 21 
YKU C23 C21 C 0 1 Y N N 130.154 150.962 107.406 1.264  2.655  -0.020 C23 YKU 22 
YKU C25 C22 C 0 1 Y N N 131.414 151.139 109.436 -0.093 4.510  -0.703 C25 YKU 23 
YKU C27 C23 C 0 1 Y N N 129.100 151.755 109.408 1.840  4.880  0.665  C27 YKU 24 
YKU N08 N2  N 0 1 Y N N 129.505 149.481 105.513 2.792  0.681  -0.023 N08 YKU 25 
YKU N09 N3  N 0 1 Y N N 130.075 150.623 105.996 1.526  1.279  -0.016 N09 YKU 26 
YKU N22 N4  N 0 1 N N N 135.845 157.408 103.088 -6.858 -3.401 0.079  N22 YKU 27 
YKU O14 O1  O 0 1 N N N 133.291 151.773 105.476 -1.130 -1.736 0.014  O14 YKU 28 
YKU H1  H1  H 0 1 N N N 130.641 153.480 105.149 -1.168 1.352  0.002  H1  YKU 29 
YKU H2  H2  H 0 1 N N N 133.469 156.424 108.119 -5.402 2.020  0.030  H2  YKU 30 
YKU H3  H3  H 0 1 N N N 134.080 154.338 103.683 -3.495 -2.541 0.044  H3  YKU 31 
YKU H4  H4  H 0 1 N N N 132.223 150.448 107.579 -0.492 2.479  -1.236 H4  YKU 32 
YKU H5  H5  H 0 1 N N N 130.345 151.861 111.143 0.543  6.434  -0.023 H5  YKU 33 
YKU H6  H6  H 0 1 N N N 128.100 151.544 107.529 2.962  3.141  1.196  H6  YKU 34 
YKU H7  H7  H 0 1 N N N 127.784 145.627 100.948 6.544  -4.251 -0.036 H7  YKU 35 
YKU H8  H8  H 0 1 N N N 129.500 145.117 102.644 7.095  -1.853 -0.044 H8  YKU 36 
YKU H9  H9  H 0 1 N N N 130.324 146.899 104.133 5.297  -0.174 -0.037 H9  YKU 37 
YKU H10 H10 H 0 1 N N N 127.739 149.704 102.218 2.385  -3.316 -0.014 H10 YKU 38 
YKU H11 H11 H 0 1 N N N 126.913 147.922 100.731 4.195  -4.982 -0.027 H11 YKU 39 
YKU H12 H12 H 0 1 N N N 130.497 151.029 102.842 0.800  -1.881 -0.009 H12 YKU 40 
YKU H13 H13 H 0 1 N N N 132.527 154.198 107.659 -2.964 1.713  0.013  H13 YKU 41 
YKU H14 H14 H 0 1 N N N 134.724 157.609 106.361 -6.896 0.070  0.049  H14 YKU 42 
YKU H15 H15 H 0 1 N N N 132.345 151.025 109.972 -0.947 4.898  -1.238 H15 YKU 43 
YKU H16 H16 H 0 1 N N N 128.223 152.122 109.921 2.487  5.555  1.205  H16 YKU 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 
YKU C06 C01 DOUB Y N 1  
YKU C06 C05 SING Y N 2  
YKU C01 C02 SING Y N 3  
YKU C05 C04 DOUB Y N 4  
YKU C02 C03 DOUB Y N 5  
YKU N22 C21 TRIP N N 6  
YKU C04 C03 SING Y N 7  
YKU C04 C07 SING N N 8  
YKU C11 C07 SING Y N 9  
YKU C11 C10 DOUB Y N 10 
YKU C21 C19 SING N N 11 
YKU C07 N08 DOUB Y N 12 
YKU C20 C19 DOUB Y N 13 
YKU C20 C15 SING Y N 14 
YKU C19 C18 SING Y N 15 
YKU C10 N12 SING N N 16 
YKU C10 N09 SING Y N 17 
YKU N12 C13 SING N N 18 
YKU C13 O14 DOUB N N 19 
YKU C13 C15 SING N N 20 
YKU N08 N09 SING Y N 21 
YKU C15 C16 DOUB Y N 22 
YKU N09 C23 SING N N 23 
YKU C18 C17 DOUB Y N 24 
YKU C16 C17 SING Y N 25 
YKU C23 C28 DOUB Y N 26 
YKU C23 C24 SING Y N 27 
YKU C28 C27 SING Y N 28 
YKU C24 C25 DOUB Y N 29 
YKU C27 C26 DOUB Y N 30 
YKU C25 C26 SING Y N 31 
YKU N12 H1  SING N N 32 
YKU C17 H2  SING N N 33 
YKU C20 H3  SING N N 34 
YKU C24 H4  SING N N 35 
YKU C26 H5  SING N N 36 
YKU C28 H6  SING N N 37 
YKU C01 H7  SING N N 38 
YKU C02 H8  SING N N 39 
YKU C03 H9  SING N N 40 
YKU C05 H10 SING N N 41 
YKU C06 H11 SING N N 42 
YKU C11 H12 SING N N 43 
YKU C16 H13 SING N N 44 
YKU C18 H14 SING N N 45 
YKU C25 H15 SING N N 46 
YKU C27 H16 SING N N 47 
# 
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 
YKU SMILES           ACDLabs              12.01 "N#Cc1cccc(c1)C(=O)Nc1cc(nn1c1ccccc1)c1ccccc1"                                                                                
YKU InChI            InChI                1.06  "InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)" 
YKU InChIKey         InChI                1.06  BKUIZWILNWHFHD-UHFFFAOYSA-N                                                                                                   
YKU SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1cc(nn1c2ccccc2)c3ccccc3)c4cccc(c4)C#N"                                                                                
YKU SMILES           CACTVS               3.385 "O=C(Nc1cc(nn1c2ccccc2)c3ccccc3)c4cccc(c4)C#N"                                                                                
YKU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)c4cccc(c4)C#N"                                                                            
YKU SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)c4cccc(c4)C#N"                                                                            
# 
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 
YKU "SYSTEMATIC NAME" ACDLabs              12.01 "3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide" 
YKU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-cyano-~{N}-(2,5-diphenylpyrazol-3-yl)benzamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YKU "Create component" 2023-06-19 RCSB 
YKU "Initial release"  2023-10-11 RCSB 
# 
