data_KO9
# 
_chem_comp.id                                    KO9 
_chem_comp.name                                  "N-(5-cyanopyridin-3-yl)-2-(pyridin-3-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-14 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        238.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KO9 
_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        7GB4 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
KO9 N1  N1  N 0 1 N N N N N N 9.581  -0.648 22.154 -0.604 1.608  -0.567 N1  KO9 1  
KO9 N3  N2  N 0 1 N N N N N N 14.859 -2.156 20.284 -3.896 -3.268 -0.089 N3  KO9 2  
KO9 C4  C1  C 0 1 Y N N N N N 5.185  1.601  18.855 4.463  -0.394 1.396  C4  KO9 3  
KO9 C5  C2  C 0 1 Y N N N N N 5.709  1.342  17.602 4.899  -1.263 0.414  C5  KO9 4  
KO9 C6  C3  C 0 1 Y N N N N N 7.286  -0.072 18.468 3.427  -0.373 -1.119 C6  KO9 5  
KO9 C7  C4  C 0 1 Y N N N N N 10.943 -0.449 22.461 -1.856 1.083  -0.227 C7  KO9 6  
KO9 C8  C5  C 0 1 Y N N N N N 11.447 0.526  23.327 -2.878 1.922  0.199  C8  KO9 7  
KO9 C10 C6  C 0 1 Y N N N N N 13.212 -0.908 21.826 -3.363 -0.759 0.034  C10 KO9 8  
KO9 C11 C7  C 0 1 N N N N N N 14.149 -1.594 20.978 -3.660 -2.158 -0.034 C11 KO9 9  
KO9 C9  C8  C 0 1 Y N N N N N 13.611 0.105  22.696 -4.332 0.153  0.458  C9  KO9 10 
KO9 N2  N3  N 0 1 Y N N N N N 12.755 0.808  23.448 -4.062 1.440  0.523  N2  KO9 11 
KO9 C12 C9  C 0 1 Y N N N N N 11.854 -1.194 21.729 -2.094 -0.284 -0.317 C12 KO9 12 
KO9 C   C10 C 0 1 N N N N N N 8.861  0.024  21.237 0.516  0.905  -0.301 C   KO9 13 
KO9 O   O1  O 0 1 N N N N N N 9.260  1.042  20.678 0.435  -0.216 0.154  O   KO9 14 
KO9 C1  C11 C 0 1 N N N N N N 7.504  -0.578 20.930 1.868  1.514  -0.570 C1  KO9 15 
KO9 C2  C12 C 0 1 Y N N N N N 6.836  0.116  19.765 2.945  0.531  -0.191 C2  KO9 16 
KO9 N   N4  N 0 1 Y N N N N N 6.747  0.520  17.396 4.377  -1.228 -0.797 N   KO9 17 
KO9 C3  C13 C 0 1 Y N N N N N 5.759  0.972  19.945 3.466  0.521  1.095  C3  KO9 18 
KO9 H1  H1  H 0 1 N N N N N N 9.103  -1.359 22.669 -0.542 2.475  -0.997 H1  KO9 19 
KO9 H2  H2  H 0 1 N N N N N N 4.351  2.276  18.979 4.891  -0.429 2.387  H2  KO9 20 
KO9 H3  H3  H 0 1 N N N N N N 5.260  1.826  16.747 5.675  -1.978 0.640  H3  KO9 21 
KO9 H4  H4  H 0 1 N N N N N N 8.123  -0.737 18.313 3.027  -0.371 -2.122 H4  KO9 22 
KO9 H5  H5  H 0 1 N N N N N N 10.747 1.083  23.932 -2.700 2.985  0.267  H5  KO9 23 
KO9 H6  H6  H 0 1 N N N N N N 14.664 0.335  22.767 -5.314 -0.202 0.736  H6  KO9 24 
KO9 H7  H7  H 0 1 N N N N N N 11.512 -1.992 21.087 -1.321 -0.961 -0.649 H7  KO9 25 
KO9 H8  H8  H 0 1 N N N N N N 6.862  -0.482 21.818 1.954  1.755  -1.630 H8  KO9 26 
KO9 H9  H9  H 0 1 N N N N N N 7.633  -1.642 20.684 1.981  2.423  0.020  H9  KO9 27 
KO9 H10 H10 H 0 1 N N N N N N 5.369  1.147  20.937 3.102  1.209  1.844  H10 KO9 28 
# 
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 
KO9 N   C5  DOUB Y N 1  
KO9 N   C6  SING Y N 2  
KO9 C5  C4  SING Y N 3  
KO9 C6  C2  DOUB Y N 4  
KO9 C4  C3  DOUB Y N 5  
KO9 C2  C3  SING Y N 6  
KO9 C2  C1  SING N N 7  
KO9 N3  C11 TRIP N N 8  
KO9 O   C   DOUB N N 9  
KO9 C1  C   SING N N 10 
KO9 C11 C10 SING N N 11 
KO9 C   N1  SING N N 12 
KO9 C12 C10 DOUB Y N 13 
KO9 C12 C7  SING Y N 14 
KO9 C10 C9  SING Y N 15 
KO9 N1  C7  SING N N 16 
KO9 C7  C8  DOUB Y N 17 
KO9 C9  N2  DOUB Y N 18 
KO9 C8  N2  SING Y N 19 
KO9 N1  H1  SING N N 20 
KO9 C4  H2  SING N N 21 
KO9 C5  H3  SING N N 22 
KO9 C6  H4  SING N N 23 
KO9 C8  H5  SING N N 24 
KO9 C9  H6  SING N N 25 
KO9 C12 H7  SING N N 26 
KO9 C1  H8  SING N N 27 
KO9 C1  H9  SING N N 28 
KO9 C3  H10 SING N N 29 
# 
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 
KO9 SMILES           ACDLabs              12.01 "O=C(Nc1cc(cnc1)C#N)Cc1cccnc1"                                                                   
KO9 InChI            InChI                1.06  "InChI=1S/C13H10N4O/c14-6-11-4-12(9-16-8-11)17-13(18)5-10-2-1-3-15-7-10/h1-4,7-9H,5H2,(H,17,18)" 
KO9 InChIKey         InChI                1.06  NFHVZMZTKNOYHY-UHFFFAOYSA-N                                                                      
KO9 SMILES_CANONICAL CACTVS               3.385 "O=C(Cc1cccnc1)Nc2cncc(c2)C#N"                                                                   
KO9 SMILES           CACTVS               3.385 "O=C(Cc1cccnc1)Nc2cncc(c2)C#N"                                                                   
KO9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)CC(=O)Nc2cc(cnc2)C#N"                                                                 
KO9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)CC(=O)Nc2cc(cnc2)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 
KO9 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(5-cyanopyridin-3-yl)-2-(pyridin-3-yl)acetamide"    
KO9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(5-cyanopyridin-3-yl)-2-pyridin-3-yl-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 
KO9 "Create component" 2023-08-14 RCSB 
KO9 "Initial release"  2023-11-08 RCSB 
# 
