data_5YV
# 
_chem_comp.id                                    5YV 
_chem_comp.name                                  "~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-cyclohexane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H26 N2 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                        338.443 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5YV 
_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        7P6P 
_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 
5YV C1  C1  C 0 1 N N N N N N 23.315 10.093 23.020 -7.596 2.106  1.005  C1  5YV 1  
5YV C3  C2  C 0 1 Y N N N N N 22.952 9.536  20.683 -5.677 0.849  0.384  C3  5YV 2  
5YV C4  C3  C 0 1 Y N N N N N 23.309 9.710  19.361 -5.544 1.696  -0.706 C4  5YV 3  
5YV C5  C4  C 0 1 Y N N N N N 22.698 8.986  18.367 -4.504 1.515  -1.598 C5  5YV 4  
5YV C6  C5  C 0 1 Y N N N N N 21.721 8.072  18.683 -3.597 0.490  -1.405 C6  5YV 5  
5YV C7  C6  C 0 1 Y N N N N N 21.360 7.887  19.997 -3.728 -0.357 -0.320 C7  5YV 6  
5YV C8  C7  C 0 1 Y N N N N N 21.968 8.614  20.994 -4.765 -0.179 0.575  C8  5YV 7  
5YV C11 C8  C 0 1 N N N N N N 18.967 7.630  20.474 -3.096 -2.649 -1.025 C11 5YV 8  
5YV O14 O1  O 0 1 N N N N N N 21.518 4.467  20.273 -0.462 -2.517 0.887  O14 5YV 9  
5YV C15 C9  C 0 1 N N N N N N 20.621 3.768  18.219 1.071  -1.101 -0.214 C15 5YV 10 
5YV C17 C10 C 0 1 N N N N N N 21.980 3.367  17.671 1.206  0.368  0.194  C17 5YV 11 
5YV C18 C11 C 0 1 N N N N N N 21.739 2.499  16.441 2.612  0.864  -0.144 C18 5YV 12 
5YV C19 C12 C 0 1 N N N N N N 20.973 1.246  16.852 3.645  0.028  0.614  C19 5YV 13 
5YV C21 C13 C 0 1 N N N N N N 19.642 1.641  17.486 3.511  -1.441 0.206  C21 5YV 14 
5YV C23 C14 C 0 1 Y N N N N N 20.732 0.401  15.633 5.031  0.517  0.281  C23 5YV 15 
5YV C24 C15 C 0 1 Y N N N N N 19.856 0.808  14.652 5.872  0.996  1.274  C24 5YV 16 
5YV C27 C16 C 0 1 Y N N N N N 21.140 -1.547 14.336 6.771  0.957  -1.293 C27 5YV 17 
5YV O2  O2  O 0 1 N N N N N N 23.584 10.278 21.631 -6.695 1.028  1.265  O2  5YV 18 
5YV C9  C17 C 0 1 N N R N N N 20.294 6.898  20.350 -2.737 -1.474 -0.113 C9  5YV 19 
5YV N12 N1  N 0 1 N N N N N N 20.157 5.917  19.285 -1.390 -0.998 -0.437 N12 5YV 20 
5YV C13 C18 C 0 1 N N N N N N 20.801 4.740  19.343 -0.315 -1.590 0.119  C13 5YV 21 
5YV C22 C19 C 0 1 N N N N N N 19.911 2.515  18.707 2.104  -1.937 0.544  C22 5YV 22 
5YV C25 C20 C 0 1 Y N N N N N 19.659 0.007  13.549 7.136  1.436  0.930  C25 5YV 23 
5YV N26 N2  N 0 1 Y N N N N N 20.299 -1.130 13.424 7.544  1.405  -0.323 N26 5YV 24 
5YV C28 C21 C 0 1 Y N N N N N 21.384 -0.802 15.464 5.497  0.494  -1.025 C28 5YV 25 
5YV H1  H1  H 0 1 N N N N N N 23.929 10.790 23.609 -8.359 2.138  1.783  H1  5YV 26 
5YV H2  H2  H 0 1 N N N N N N 22.250 10.287 23.216 -7.045 3.047  0.999  H2  5YV 27 
5YV H3  H3  H 0 1 N N N N N N 23.558 9.059  23.306 -8.071 1.957  0.036  H3  5YV 28 
5YV H4  H4  H 0 1 N N N N N N 24.078 10.424 19.105 -6.253 2.497  -0.858 H4  5YV 29 
5YV H5  H5  H 0 1 N N N N N N 22.985 9.135  17.337 -4.401 2.175  -2.447 H5  5YV 30 
5YV H6  H6  H 0 1 N N N N N N 21.239 7.502  17.903 -2.786 0.350  -2.104 H6  5YV 31 
5YV H7  H7  H 0 1 N N N N N N 21.676 8.465  22.023 -4.863 -0.838 1.425  H7  5YV 32 
5YV H8  H8  H 0 1 N N N N N N 19.036 8.382  21.274 -3.066 -2.324 -2.065 H8  5YV 33 
5YV H9  H9  H 0 1 N N N N N N 18.733 8.128  19.522 -2.380 -3.457 -0.875 H9  5YV 34 
5YV H10 H10 H 0 1 N N N N N N 18.172 6.909  20.716 -4.099 -3.003 -0.784 H10 5YV 35 
5YV H11 H11 H 0 1 N N N N N N 20.028 4.234  17.418 1.242  -1.197 -1.286 H11 5YV 36 
5YV H12 H12 H 0 1 N N N N N N 22.538 2.798  18.429 0.470  0.964  -0.346 H12 5YV 37 
5YV H13 H13 H 0 1 N N N N N N 22.552 4.264  17.392 1.034  0.464  1.266  H13 5YV 38 
5YV H14 H14 H 0 1 N N N N N N 22.704 2.211  15.999 2.784  0.768  -1.216 H14 5YV 39 
5YV H15 H15 H 0 1 N N N N N N 21.151 3.063  15.702 2.708  1.911  0.147  H15 5YV 40 
5YV H16 H16 H 0 1 N N N N N N 21.569 0.679  17.582 3.474  0.124  1.686  H16 5YV 41 
5YV H17 H17 H 0 1 N N N N N N 19.039 2.202  16.757 3.682  -1.537 -0.866 H17 5YV 42 
5YV H18 H18 H 0 1 N N N N N N 19.097 0.736  17.793 4.246  -2.037 0.746  H18 5YV 43 
5YV H19 H19 H 0 1 N N N N N N 19.329 1.746  14.746 5.544  1.024  2.302  H19 5YV 44 
5YV H20 H20 H 0 1 N N N N N N 21.649 -2.490 14.200 7.141  0.943  -2.307 H20 5YV 45 
5YV H21 H21 H 0 1 N N N N N N 20.537 6.405  21.303 -2.768 -1.798 0.927  H21 5YV 46 
5YV H22 H22 H 0 1 N N N N N N 19.575 6.122  18.498 -1.272 -0.257 -1.052 H22 5YV 47 
5YV H23 H23 H 0 1 N N N N N N 18.962 2.785  19.193 1.932  -1.841 1.616  H23 5YV 48 
5YV H24 H24 H 0 1 N N N N N N 20.549 1.976  19.423 2.008  -2.984 0.253  H24 5YV 49 
5YV H25 H25 H 0 1 N N N N N N 18.970 0.319  12.779 7.798  1.811  1.698  H25 5YV 50 
5YV H26 H26 H 0 1 N N N N N N 22.080 -1.155 16.211 4.868  0.128  -1.823 H26 5YV 51 
# 
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 
5YV N26 C25 DOUB Y N 1  
5YV N26 C27 SING Y N 2  
5YV C25 C24 SING Y N 3  
5YV C27 C28 DOUB Y N 4  
5YV C24 C23 DOUB Y N 5  
5YV C28 C23 SING Y N 6  
5YV C23 C19 SING N N 7  
5YV C18 C19 SING N N 8  
5YV C18 C17 SING N N 9  
5YV C19 C21 SING N N 10 
5YV C21 C22 SING N N 11 
5YV C17 C15 SING N N 12 
5YV C15 C22 SING N N 13 
5YV C15 C13 SING N N 14 
5YV C5  C6  DOUB Y N 15 
5YV C5  C4  SING Y N 16 
5YV C6  C7  SING Y N 17 
5YV N12 C13 SING N N 18 
5YV N12 C9  SING N N 19 
5YV C13 O14 DOUB N N 20 
5YV C4  C3  DOUB Y N 21 
5YV C7  C9  SING N N 22 
5YV C7  C8  DOUB Y N 23 
5YV C9  C11 SING N N 24 
5YV C3  C8  SING Y N 25 
5YV C3  O2  SING N N 26 
5YV O2  C1  SING N N 27 
5YV C1  H1  SING N N 28 
5YV C1  H2  SING N N 29 
5YV C1  H3  SING N N 30 
5YV C4  H4  SING N N 31 
5YV C5  H5  SING N N 32 
5YV C6  H6  SING N N 33 
5YV C8  H7  SING N N 34 
5YV C11 H8  SING N N 35 
5YV C11 H9  SING N N 36 
5YV C11 H10 SING N N 37 
5YV C15 H11 SING N N 38 
5YV C17 H12 SING N N 39 
5YV C17 H13 SING N N 40 
5YV C18 H14 SING N N 41 
5YV C18 H15 SING N N 42 
5YV C19 H16 SING N N 43 
5YV C21 H17 SING N N 44 
5YV C21 H18 SING N N 45 
5YV C24 H19 SING N N 46 
5YV C27 H20 SING N N 47 
5YV C9  H21 SING N N 48 
5YV N12 H22 SING N N 49 
5YV C22 H23 SING N N 50 
5YV C22 H24 SING N N 51 
5YV C25 H25 SING N N 52 
5YV C28 H26 SING N N 53 
# 
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 
5YV InChI            InChI                1.03  "InChI=1S/C21H26N2O2/c1-15(19-4-3-5-20(14-19)25-2)23-21(24)18-8-6-16(7-9-18)17-10-12-22-13-11-17/h3-5,10-16,18H,6-9H2,1-2H3,(H,23,24)/t15-,16-,18-/m1/s1" 
5YV InChIKey         InChI                1.03  IQNOBOSIDWEVKC-JFIYKMOQSA-N                                                                                                                               
5YV SMILES_CANONICAL CACTVS               3.385 "COc1cccc(c1)[C@@H](C)NC(=O)[C@H]2CC[C@@H](CC2)c3ccncc3"                                                                                                  
5YV SMILES           CACTVS               3.385 "COc1cccc(c1)[CH](C)NC(=O)[CH]2CC[CH](CC2)c3ccncc3"                                                                                                       
5YV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1cccc(c1)OC)NC(=O)C2CCC(CC2)c3ccncc3"                                                                                                            
5YV SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cccc(c1)OC)NC(=O)C2CCC(CC2)c3ccncc3"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           5YV 
_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        "~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-cyclohexane-1-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 
5YV "Create component" 2021-07-19 PDBE 
5YV "Initial release"  2025-10-22 RCSB 
# 
