data_YNI
# 
_chem_comp.id                                    YNI 
_chem_comp.name                                  "5-tert-butyl-2-chloro-4-{[(5M)-5-(6-methoxypyrimidin-4-yl)-1-methyl-1H-imidazol-2-yl]methoxy}benzonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 Cl N5 O2" 
_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                    2024-12-13 
_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                        411.885 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YNI 
_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        7G3V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
YNI C10  C1  C  0 1 N N N N N N -11.330 9.356  44.772 -2.048 2.756  1.593  C10  YNI 1  
YNI O14  O1  O  0 1 N N N N N N -13.041 7.422  45.974 -1.218 0.155  0.608  O14  YNI 2  
YNI C15  C2  C  0 1 N N N N N N -13.557 6.977  47.276 -0.549 -1.087 0.836  C15  YNI 3  
YNI C16  C3  C  0 1 Y N N N N N -13.937 8.191  47.971 0.879  -0.822 1.235  C16  YNI 4  
YNI C18  C4  C  0 1 Y N N N N N -15.156 9.681  49.009 2.626  -0.444 2.447  C18  YNI 5  
YNI C19  C5  C  0 1 Y N N N N N -13.808 10.043 49.224 3.044  -0.478 1.151  C19  YNI 6  
YNI C21  C6  C  0 1 Y N N N N N -13.320 11.136 50.010 4.424  -0.291 0.662  C21  YNI 7  
YNI C22  C7  C  0 1 Y N N N N N -13.985 12.293 50.172 4.687  -0.212 -0.707 C22  YNI 8  
YNI C23  C8  C  0 1 Y N N N N N -13.261 13.255 50.879 6.005  -0.035 -1.115 C23  YNI 9  
YNI C25  C9  C  0 1 Y N N N N N -11.455 11.874 51.149 6.674  -0.027 1.091  C25  YNI 10 
YNI C27  C10 C  0 1 N N N N N N -11.640 9.143  48.433 1.875  -0.849 -1.071 C27  YNI 11 
YNI C1   C11 C  0 1 Y N N N N N -11.255 5.976  43.364 -4.555 1.210  -0.373 C1   YNI 12 
YNI C2   C12 C  0 1 Y N N N N N -11.248 4.633  43.661 -5.187 -0.028 -0.516 C2   YNI 13 
YNI C3   C13 C  0 1 Y N N N N N -11.874 4.212  44.848 -4.471 -1.206 -0.277 C3   YNI 14 
YNI C4   C14 C  0 1 Y N N N N N -12.467 5.112  45.657 -3.146 -1.139 0.098  C4   YNI 15 
YNI C5   C15 C  0 1 Y N N N N N -12.433 6.462  45.269 -2.523 0.095  0.238  C5   YNI 16 
YNI C6   C16 C  0 1 Y N N N N N -11.809 6.891  44.126 -3.231 1.267  0.002  C6   YNI 17 
YNI C7   C17 C  0 1 N N N N N N -11.795 8.318  43.692 -2.549 2.602  0.156  C7   YNI 18 
YNI C8   C18 C  0 1 N N N N N N -10.852 8.620  42.494 -3.543 3.721  -0.160 C8   YNI 19 
YNI C9   C19 C  0 1 N N N N N N -13.281 8.631  43.150 -1.364 2.683  -0.809 C9   YNI 20 
YNI CL11 CL1 CL 0 0 N N N N N N -12.009 2.536  45.250 -5.249 -2.748 -0.452 CL11 YNI 21 
YNI C12  C20 C  0 1 N N N N N N -10.675 3.747  42.683 -6.564 -0.091 -0.905 C12  YNI 22 
YNI N13  N1  N  0 1 N N N N N N -10.203 2.935  41.910 -7.656 -0.141 -1.214 N13  YNI 23 
YNI N17  N2  N  0 1 Y N N N N N -15.257 8.525  48.220 1.307  -0.659 2.459  N17  YNI 24 
YNI N20  N3  N  0 1 Y N N N N N -13.039 9.133  48.572 1.923  -0.722 0.387  N20  YNI 25 
YNI N24  N4  N  0 1 Y N N N N N -11.991 13.076 51.356 6.960  0.052  -0.194 N24  YNI 26 
YNI N26  N5  N  0 1 Y N N N N N -12.048 10.888 50.518 5.441  -0.189 1.522  N26  YNI 27 
YNI O28  O2  O  0 1 N N N N N N -13.922 14.432 51.059 6.311  0.048  -2.432 O28  YNI 28 
YNI C29  C21 C  0 1 N N N N N N -13.304 15.525 51.777 7.688  0.230  -2.768 C29  YNI 29 
YNI H39  H1  H  0 1 N N N N N N -11.359 10.369 44.344 -1.340 1.958  1.819  H39  YNI 30 
YNI H40  H2  H  0 1 N N N N N N -12.002 9.306  45.642 -1.555 3.721  1.705  H40  YNI 31 
YNI H38  H3  H  0 1 N N N N N N -10.303 9.121  45.088 -2.892 2.697  2.281  H38  YNI 32 
YNI H42  H4  H  0 1 N N N N N N -14.430 6.321  47.141 -1.055 -1.631 1.634  H42  YNI 33 
YNI H41  H5  H  0 1 N N N N N N -12.778 6.440  47.836 -0.567 -1.682 -0.077 H41  YNI 34 
YNI H43  H6  H  0 1 N N N N N N -16.002 10.225 49.402 3.250  -0.274 3.312  H43  YNI 35 
YNI H44  H7  H  0 1 N N N N N N -14.982 12.462 49.792 3.889  -0.287 -1.431 H44  YNI 36 
YNI H45  H8  H  0 1 N N N N N N -10.459 11.698 51.528 7.475  0.052  1.811  H45  YNI 37 
YNI H46  H9  H  0 1 N N N N N N -11.220 9.982  49.008 1.830  0.144  -1.521 H46  YNI 38 
YNI H48  H10 H  0 1 N N N N N N -11.227 8.196  48.811 2.769  -1.365 -1.421 H48  YNI 39 
YNI H47  H11 H  0 1 N N N N N N -11.378 9.259  47.371 0.991  -1.418 -1.358 H47  YNI 40 
YNI H30  H12 H  0 1 N N N N N N -10.777 6.297  42.450 -5.103 2.122  -0.561 H30  YNI 41 
YNI H31  H13 H  0 1 N N N N N N -12.952 4.806  46.572 -2.591 -2.047 0.282  H31  YNI 42 
YNI H32  H14 H  0 1 N N N N N N -10.906 9.690  42.245 -4.387 3.663  0.527  H32  YNI 43 
YNI H34  H15 H  0 1 N N N N N N -9.819  8.359  42.766 -3.049 4.687  -0.049 H34  YNI 44 
YNI H33  H16 H  0 1 N N N N N N -11.164 8.025  41.623 -3.900 3.612  -1.184 H33  YNI 45 
YNI H35  H17 H  0 1 N N N N N N -13.336 9.676  42.812 -1.721 2.574  -1.833 H35  YNI 46 
YNI H36  H18 H  0 1 N N N N N N -13.513 7.961  42.309 -0.871 3.649  -0.697 H36  YNI 47 
YNI H37  H19 H  0 1 N N N N N N -14.008 8.468  43.959 -0.657 1.886  -0.583 H37  YNI 48 
YNI H50  H20 H  0 1 N N N N N N -13.996 16.379 51.812 8.051  1.157  -2.324 H50  YNI 49 
YNI H49  H21 H  0 1 N N N N N N -13.067 15.203 52.802 8.270  -0.609 -2.384 H49  YNI 50 
YNI H51  H22 H  0 1 N N N N N N -12.379 15.824 51.263 7.795  0.279  -3.852 H51  YNI 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 
YNI C1  C2   DOUB Y N 1  
YNI C1  C6   SING Y N 2  
YNI C2  C3   SING Y N 3  
YNI C2  C12  SING N N 4  
YNI C3  C4   DOUB Y N 5  
YNI C3  CL11 SING N N 6  
YNI C4  C5   SING Y N 7  
YNI C5  C6   DOUB Y N 8  
YNI C5  O14  SING N N 9  
YNI C6  C7   SING N N 10 
YNI C7  C8   SING N N 11 
YNI C7  C9   SING N N 12 
YNI C7  C10  SING N N 13 
YNI C12 N13  TRIP N N 14 
YNI O14 C15  SING N N 15 
YNI C15 C16  SING N N 16 
YNI C16 N17  DOUB Y N 17 
YNI C16 N20  SING Y N 18 
YNI N17 C18  SING Y N 19 
YNI C18 C19  DOUB Y N 20 
YNI C19 N20  SING Y N 21 
YNI C19 C21  SING N N 22 
YNI N20 C27  SING N N 23 
YNI C21 C22  DOUB Y N 24 
YNI C21 N26  SING Y N 25 
YNI C22 C23  SING Y N 26 
YNI C23 N24  DOUB Y N 27 
YNI C23 O28  SING N N 28 
YNI N24 C25  SING Y N 29 
YNI C25 N26  DOUB Y N 30 
YNI O28 C29  SING N N 31 
YNI C10 H39  SING N N 32 
YNI C10 H40  SING N N 33 
YNI C10 H38  SING N N 34 
YNI C15 H42  SING N N 35 
YNI C15 H41  SING N N 36 
YNI C18 H43  SING N N 37 
YNI C22 H44  SING N N 38 
YNI C25 H45  SING N N 39 
YNI C27 H46  SING N N 40 
YNI C27 H48  SING N N 41 
YNI C27 H47  SING N N 42 
YNI C1  H30  SING N N 43 
YNI C4  H31  SING N N 44 
YNI C8  H32  SING N N 45 
YNI C8  H34  SING N N 46 
YNI C8  H33  SING N N 47 
YNI C9  H35  SING N N 48 
YNI C9  H36  SING N N 49 
YNI C9  H37  SING N N 50 
YNI C29 H50  SING N N 51 
YNI C29 H49  SING N N 52 
YNI C29 H51  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 
YNI SMILES           ACDLabs              12.01 "Cn1c(cnc1COc1cc(Cl)c(C#N)cc1C(C)(C)C)c1cc(OC)ncn1"                                                                                    
YNI InChI            InChI                1.06  "InChI=1S/C21H22ClN5O2/c1-21(2,3)14-6-13(9-23)15(22)7-18(14)29-11-19-24-10-17(27(19)4)16-8-20(28-5)26-12-25-16/h6-8,10,12H,11H2,1-5H3" 
YNI InChIKey         InChI                1.06  MHARPWJFOLFXQR-UHFFFAOYSA-N                                                                                                            
YNI SMILES_CANONICAL CACTVS               3.385 "COc1cc(ncn1)c2cnc(COc3cc(Cl)c(cc3C(C)(C)C)C#N)n2C"                                                                                    
YNI SMILES           CACTVS               3.385 "COc1cc(ncn1)c2cnc(COc3cc(Cl)c(cc3C(C)(C)C)C#N)n2C"                                                                                    
YNI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)c3cc(ncn3)OC)Cl)C#N"                                                                                    
YNI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)c3cc(ncn3)OC)Cl)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 
YNI "SYSTEMATIC NAME" ACDLabs              12.01 "5-tert-butyl-2-chloro-4-{[(5M)-5-(6-methoxypyrimidin-4-yl)-1-methyl-1H-imidazol-2-yl]methoxy}benzonitrile"      
YNI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-~{tert}-butyl-2-chloranyl-4-[[5-(6-methoxypyrimidin-4-yl)-1-methyl-imidazol-2-yl]methoxy]benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YNI "Create component" 2023-06-19 RCSB 
YNI "Initial release"  2024-12-18 RCSB 
# 
