data_5YK
# 
_chem_comp.id                                    5YK 
_chem_comp.name                                  "6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 F N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-07-19 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        351.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5YK 
_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        7P6O 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
5YK C2  C1  C 0 1 Y N N N N N 86.620 35.284 19.590 -6.280 -1.726 -0.108 C2  5YK 1  
5YK C3  C2  C 0 1 Y N N N N N 85.673 36.178 19.071 -4.963 -1.307 -0.169 C3  5YK 2  
5YK C4  C3  C 0 1 Y N N N N N 84.791 36.834 19.962 -4.652 0.003  0.203  C4  5YK 3  
5YK C5  C4  C 0 1 Y N N N N N 84.931 36.533 21.343 -5.693 0.836  0.624  C5  5YK 4  
5YK C6  C5  C 0 1 Y N N N N N 85.897 35.639 21.761 -6.979 0.338  0.655  C6  5YK 5  
5YK C8  C6  C 0 1 Y N N N N N 83.760 37.800 19.474 -3.254 0.497  0.154  C8  5YK 6  
5YK C11 C7  C 0 1 Y N N N N N 81.834 39.626 18.597 -0.674 1.376  0.052  C11 5YK 7  
5YK C12 C8  C 0 1 Y N N N N N 82.445 39.807 19.854 -1.670 2.262  0.483  C12 5YK 8  
5YK C17 C9  C 0 1 N N R N N N 79.740 41.904 16.315 3.085  1.384  -0.504 C17 5YK 9  
5YK C19 C10 C 0 1 N N N N N N 79.242 41.478 14.934 3.338  2.082  -1.842 C19 5YK 10 
5YK C21 C11 C 0 1 Y N N N N N 81.806 43.401 15.998 3.656  -0.997 -1.025 C21 5YK 11 
5YK C23 C12 C 0 1 Y N N N N N 81.579 45.804 16.068 5.637  -2.029 -0.164 C23 5YK 12 
5YK C24 C13 C 0 1 Y N N N N N 80.200 45.685 16.282 5.973  -0.847 0.478  C24 5YK 13 
5YK O25 O1  O 0 1 N N N N N N 79.478 46.846 16.409 7.109  -0.774 1.221  O25 5YK 14 
5YK C27 C14 C 0 1 Y N N N N N 79.635 44.391 16.363 5.148  0.263  0.361  C27 5YK 15 
5YK F1  F1  F 0 1 N N N N N N 87.473 34.642 18.777 -6.594 -2.992 -0.460 F1  5YK 16 
5YK N7  N1  N 0 1 Y N N N N N 86.706 35.045 20.895 -7.234 -0.906 0.296  N7  5YK 17 
5YK N9  N2  N 0 1 Y N N N N N 83.166 37.652 18.278 -2.286 -0.315 -0.254 N9  5YK 18 
5YK C10 C15 C 0 1 Y N N N N N 82.241 38.504 17.826 -1.033 0.078  -0.315 C10 5YK 19 
5YK C13 C16 C 0 1 Y N N N N N 83.393 38.898 20.272 -2.974 1.809  0.532  C13 5YK 20 
5YK C14 C17 C 0 1 N N N N N N 80.826 40.625 18.153 0.736  1.812  -0.018 C14 5YK 21 
5YK O15 O2  O 0 1 N N N N N N 80.149 41.197 19.000 1.039  2.945  0.300  O15 5YK 22 
5YK N16 N3  N 0 1 N N N N N N 80.687 40.906 16.831 1.687  0.952  -0.435 N16 5YK 23 
5YK C20 C18 C 0 1 Y N N N N N 80.426 43.254 16.222 3.988  0.183  -0.386 C20 5YK 24 
5YK C22 C19 C 0 1 Y N N N N N 82.374 44.670 15.927 4.479  -2.102 -0.915 C22 5YK 25 
5YK C26 C20 C 0 1 N N N N N N 78.041 46.854 16.409 7.911  -1.955 1.297  C26 5YK 26 
5YK H1  H1  H 0 1 N N N N N N 85.618 36.363 18.008 -4.188 -1.982 -0.500 H1  5YK 27 
5YK H2  H2  H 0 1 N N N N N N 84.282 37.003 22.067 -5.494 1.855  0.920  H2  5YK 28 
5YK H3  H3  H 0 1 N N N N N N 85.995 35.420 22.814 -7.789 0.974  0.979  H3  5YK 29 
5YK H4  H4  H 0 1 N N N N N N 82.175 40.645 20.480 -1.424 3.273  0.774  H4  5YK 30 
5YK H5  H5  H 0 1 N N N N N N 78.879 41.985 16.995 3.293  2.076  0.312  H5  5YK 31 
5YK H6  H6  H 0 1 N N N N N N 78.746 40.499 15.008 4.378  2.403  -1.893 H6  5YK 32 
5YK H7  H7  H 0 1 N N N N N N 78.527 42.224 14.556 3.130  1.390  -2.658 H7  5YK 33 
5YK H8  H8  H 0 1 N N N N N N 80.095 41.405 14.243 2.685  2.951  -1.927 H8  5YK 34 
5YK H9  H9  H 0 1 N N N N N N 82.428 42.526 15.881 2.749  -1.057 -1.609 H9  5YK 35 
5YK H10 H10 H 0 1 N N N N N N 82.029 46.784 16.012 6.278  -2.894 -0.075 H10 5YK 36 
5YK H11 H11 H 0 1 N N N N N N 78.575 44.283 16.537 5.407  1.184  0.860  H11 5YK 37 
5YK H12 H12 H 0 1 N N N N N N 81.795 38.337 16.857 -0.273 -0.612 -0.653 H12 5YK 38 
5YK H13 H13 H 0 1 N N N N N N 83.865 39.032 21.234 -3.768 2.465  0.859  H13 5YK 39 
5YK H14 H14 H 0 1 N N N N N N 81.257 40.409 16.177 1.446  0.048  -0.688 H14 5YK 40 
5YK H15 H15 H 0 1 N N N N N N 83.436 44.775 15.762 4.217  -3.022 -1.415 H15 5YK 41 
5YK H16 H16 H 0 1 N N N N N N 77.680 47.887 16.522 7.326  -2.764 1.734  H16 5YK 42 
5YK H17 H17 H 0 1 N N N N N N 77.672 46.439 15.460 8.233  -2.240 0.296  H17 5YK 43 
5YK H18 H18 H 0 1 N N N N N N 77.671 46.243 17.245 8.784  -1.761 1.919  H18 5YK 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 
5YK C19 C17 SING N N 1  
5YK C22 C21 DOUB Y N 2  
5YK C22 C23 SING Y N 3  
5YK C21 C20 SING Y N 4  
5YK C23 C24 DOUB Y N 5  
5YK C20 C17 SING N N 6  
5YK C20 C27 DOUB Y N 7  
5YK C24 C27 SING Y N 8  
5YK C24 O25 SING N N 9  
5YK C17 N16 SING N N 10 
5YK O25 C26 SING N N 11 
5YK N16 C14 SING N N 12 
5YK C10 N9  DOUB Y N 13 
5YK C10 C11 SING Y N 14 
5YK C14 C11 SING N N 15 
5YK C14 O15 DOUB N N 16 
5YK N9  C8  SING Y N 17 
5YK C11 C12 DOUB Y N 18 
5YK F1  C2  SING N N 19 
5YK C3  C2  DOUB Y N 20 
5YK C3  C4  SING Y N 21 
5YK C8  C4  SING N N 22 
5YK C8  C13 DOUB Y N 23 
5YK C2  N7  SING Y N 24 
5YK C12 C13 SING Y N 25 
5YK C4  C5  DOUB Y N 26 
5YK N7  C6  DOUB Y N 27 
5YK C5  C6  SING Y N 28 
5YK C3  H1  SING N N 29 
5YK C5  H2  SING N N 30 
5YK C6  H3  SING N N 31 
5YK C12 H4  SING N N 32 
5YK C17 H5  SING N N 33 
5YK C19 H6  SING N N 34 
5YK C19 H7  SING N N 35 
5YK C19 H8  SING N N 36 
5YK C21 H9  SING N N 37 
5YK C23 H10 SING N N 38 
5YK C27 H11 SING N N 39 
5YK C10 H12 SING N N 40 
5YK C13 H13 SING N N 41 
5YK N16 H14 SING N N 42 
5YK C22 H15 SING N N 43 
5YK C26 H16 SING N N 44 
5YK C26 H17 SING N N 45 
5YK C26 H18 SING N N 46 
# 
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 
5YK InChI            InChI                1.03  "InChI=1S/C20H18FN3O2/c1-13(14-4-3-5-17(10-14)26-2)24-20(25)16-6-7-18(23-12-16)15-8-9-22-19(21)11-15/h3-13H,1-2H3,(H,24,25)/t13-/m1/s1" 
5YK InChIKey         InChI                1.03  HZBPSQIDFQPUKG-CYBMUJFWSA-N                                                                                                             
5YK SMILES_CANONICAL CACTVS               3.385 "COc1cccc(c1)[C@@H](C)NC(=O)c2ccc(nc2)c3ccnc(F)c3"                                                                                      
5YK SMILES           CACTVS               3.385 "COc1cccc(c1)[CH](C)NC(=O)c2ccc(nc2)c3ccnc(F)c3"                                                                                        
5YK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1cccc(c1)OC)NC(=O)c2ccc(nc2)c3ccnc(c3)F"                                                                                       
5YK SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cccc(c1)OC)NC(=O)c2ccc(nc2)c3ccnc(c3)F"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           5YK 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-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 
5YK "Create component" 2021-07-19 PDBE 
5YK "Initial release"  2025-10-22 RCSB 
# 
