data_UHY
# 
_chem_comp.id                                    UHY 
_chem_comp.name                                  "N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H32 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-05-18 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        444.569 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UHY 
_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        5RH6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
UHY N1  N1  N 0 1 N N N N N N 7.686  1.919  22.654 -2.522 -0.540 0.518  N1  UHY 1  
UHY N3  N2  N 0 1 Y N N N N N 11.127 -1.801 22.282 4.033  -0.056 0.850  N3  UHY 2  
UHY C4  C1  C 0 1 N N N N N N 8.079  1.058  21.691 -1.486 0.273  0.231  C4  UHY 3  
UHY C5  C2  C 0 1 Y N N N N N 8.324  3.173  22.874 -3.580 -0.671 -0.388 C5  UHY 4  
UHY C6  C3  C 0 1 Y N N N N N 9.552  3.212  23.557 -4.882 -0.409 0.020  C6  UHY 5  
UHY C7  C4  C 0 1 N N N N N N 10.205 1.965  24.115 -5.156 0.018  1.438  C7  UHY 6  
UHY C8  C5  C 0 1 N N N N N N 9.523  1.423  25.361 -4.969 1.531  1.561  C8  UHY 7  
UHY C10 C6  C 0 1 Y N N N N N 9.590  5.608  23.238 -5.673 -0.931 -2.179 C10 UHY 8  
UHY C13 C7  C 0 1 N N N N N N 6.358  4.311  21.730 -1.919 -1.338 -2.146 C13 UHY 9  
UHY C15 C8  C 0 1 Y N N N N N 7.038  -0.073 18.838 0.909  -1.616 0.202  C15 UHY 10 
UHY C17 C9  C 0 1 Y N N N N N 4.709  1.307  18.760 0.916  -2.922 2.588  C17 UHY 11 
UHY C20 C10 C 0 1 Y N N N N N 9.938  -1.652 21.677 2.837  0.369  1.206  C20 UHY 12 
UHY C21 C11 C 0 1 Y N N N N N 11.147 -1.964 23.615 4.429  -0.045 -0.407 C21 UHY 13 
UHY C22 C12 C 0 1 Y N N N N N 9.984  -1.980 24.379 3.597  0.417  -1.410 C22 UHY 14 
UHY C24 C13 C 0 1 N N N N N N 12.548 -2.089 24.234 5.808  -0.543 -0.757 C24 UHY 15 
UHY C26 C14 C 0 1 N N N N N N 13.044 -0.748 24.764 5.729  -2.013 -1.173 C26 UHY 16 
UHY O1  O1  O 0 1 N N N N N N 9.081  1.215  21.000 -1.502 0.942  -0.781 O1  UHY 17 
UHY C3  C15 C 0 1 N N R N N N 7.079  -0.066 21.375 -0.309 0.352  1.168  C3  UHY 18 
UHY C14 C16 C 0 1 Y N N N N N 6.391  0.172  20.042 0.323  -1.010 1.297  C14 UHY 19 
UHY C18 C17 C 0 1 Y N N N N N 5.188  0.861  19.977 0.324  -1.671 2.516  C18 UHY 20 
UHY C16 C18 C 0 1 Y N N N N N 5.446  1.029  17.626 1.473  -3.470 1.447  C16 UHY 21 
UHY N2  N3  N 0 1 Y N N N N N 6.597  0.347  17.646 1.459  -2.810 0.306  N2  UHY 22 
UHY N   N4  N 0 1 N N N N N N 7.475  -1.470 21.678 0.675  1.299  0.637  N   UHY 23 
UHY C19 C19 C 0 1 Y N N N N N 8.729  -1.636 22.366 1.944  0.848  0.255  C19 UHY 24 
UHY C23 C20 C 0 1 Y N N N N N 8.765  -1.805 23.747 2.331  0.874  -1.082 C23 UHY 25 
UHY C25 C21 C 0 1 N N N N N N 12.611 -3.159 25.326 6.372  0.285  -1.913 C25 UHY 26 
UHY C2  C22 C 0 1 N N N N N N 6.695  -2.540 21.339 0.359  2.603  0.515  C2  UHY 27 
UHY O   O2  O 0 1 N N N N N N 5.548  -2.396 20.959 -0.720 3.003  0.898  O   UHY 28 
UHY C1  C23 C 0 1 N N N N N N 7.310  -3.921 21.385 1.345  3.564  -0.098 C1  UHY 29 
UHY C   C24 C 0 1 N N N N N N 6.996  -4.729 20.130 0.802  4.990  0.010  C   UHY 30 
UHY C12 C25 C 0 1 Y N N N N N 7.720  4.335  22.377 -3.331 -1.059 -1.698 C12 UHY 31 
UHY C11 C26 C 0 1 Y N N N N N 8.389  5.546  22.556 -4.377 -1.187 -2.590 C11 UHY 32 
UHY C9  C27 C 0 1 Y N N N N N 10.168 4.450  23.733 -5.924 -0.540 -0.877 C9  UHY 33 
UHY H1  H1  H 0 1 N N N N N N 6.914  1.665  23.237 -2.532 -1.038 1.351  H1  UHY 34 
UHY H2  H2  H 0 1 N N N N N N 10.183 1.185  23.340 -6.180 -0.245 1.705  H2  UHY 35 
UHY H3  H3  H 0 1 N N N N N N 11.249 2.203  24.366 -4.464 -0.489 2.111  H3  UHY 36 
UHY H4  H4  H 0 1 N N N N N N 10.051 0.522  25.706 -3.945 1.794  1.294  H4  UHY 37 
UHY H5  H5  H 0 1 N N N N N N 9.545  2.186  26.153 -5.661 2.038  0.889  H5  UHY 38 
UHY H6  H6  H 0 1 N N N N N N 8.479  1.169  25.126 -5.168 1.840  2.587  H6  UHY 39 
UHY H7  H7  H 0 1 N N N N N N 10.078 6.560  23.385 -6.490 -1.032 -2.879 H7  UHY 40 
UHY H8  H8  H 0 1 N N N N N N 6.469  4.170  20.645 -1.520 -0.463 -2.659 H8  UHY 41 
UHY H9  H9  H 0 1 N N N N N N 5.768  3.483  22.149 -1.301 -1.564 -1.278 H9  UHY 42 
UHY H10 H10 H 0 1 N N N N N N 5.843  5.263  21.925 -1.916 -2.190 -2.826 H10 UHY 43 
UHY H11 H11 H 0 1 N N N N N N 7.957  -0.639 18.865 0.912  -1.108 -0.751 H11 UHY 44 
UHY H12 H12 H 0 1 N N N N N N 3.783  1.859  18.697 0.935  -3.466 3.521  H12 UHY 45 
UHY H13 H13 H 0 1 N N N N N N 9.919  -1.539 20.603 2.548  0.345  2.246  H13 UHY 46 
UHY H14 H14 H 0 1 N N N N N N 10.032 -2.127 25.448 3.931  0.423  -2.437 H14 UHY 47 
UHY H15 H15 H 0 1 N N N N N N 13.233 -2.399 23.431 6.460  -0.446 0.112  H15 UHY 48 
UHY H16 H16 H 0 1 N N N N N N 14.047 -0.873 25.199 5.077  -2.110 -2.041 H16 UHY 49 
UHY H17 H17 H 0 1 N N N N N N 13.091 -0.022 23.939 6.726  -2.373 -1.426 H17 UHY 50 
UHY H18 H18 H 0 1 N N N N N N 12.352 -0.381 25.537 5.327  -2.603 -0.350 H18 UHY 51 
UHY H19 H19 H 0 1 N N N N N N 6.273  0.123  22.099 -0.646 0.691  2.148  H19 UHY 52 
UHY H20 H20 H 0 1 N N N N N N 4.625  1.049  20.879 -0.127 -1.222 3.389  H20 UHY 53 
UHY H21 H21 H 0 1 N N N N N N 5.075  1.380  16.675 1.933  -4.446 1.494  H21 UHY 54 
UHY H22 H22 H 0 1 N N N N N N 7.850  -1.800 24.320 1.660  1.240  -1.845 H22 UHY 55 
UHY H23 H23 H 0 1 N N N N N N 13.631 -3.207 25.734 5.720  0.188  -2.781 H23 UHY 56 
UHY H24 H24 H 0 1 N N N N N N 11.906 -2.903 26.131 6.428  1.333  -1.616 H24 UHY 57 
UHY H25 H25 H 0 1 N N N N N N 12.341 -4.136 24.898 7.369  -0.075 -2.165 H25 UHY 58 
UHY H26 H26 H 0 1 N N N N N N 6.914  -4.457 22.260 2.295  3.496  0.430  H26 UHY 59 
UHY H27 H27 H 0 1 N N N N N N 8.401  -3.821 21.479 1.494  3.311  -1.148 H27 UHY 60 
UHY H28 H28 H 0 1 N N N N N N 7.462  -5.723 20.207 0.653  5.243  1.060  H28 UHY 61 
UHY H29 H29 H 0 1 N N N N N N 5.906  -4.842 20.030 1.515  5.685  -0.433 H29 UHY 62 
UHY H30 H30 H 0 1 N N N N N N 7.393  -4.205 19.248 -0.149 5.058  -0.519 H30 UHY 63 
UHY H31 H31 H 0 1 N N N N N N 7.961  6.452  22.154 -4.184 -1.488 -3.609 H31 UHY 64 
UHY H32 H32 H 0 1 N N N N N N 11.108 4.507  24.262 -6.936 -0.336 -0.561 H32 UHY 65 
# 
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 
UHY C16 N2  DOUB Y N 1  
UHY C16 C17 SING Y N 2  
UHY N2  C15 SING Y N 3  
UHY C17 C18 DOUB Y N 4  
UHY C15 C14 DOUB Y N 5  
UHY C18 C14 SING Y N 6  
UHY C14 C3  SING N N 7  
UHY C   C1  SING N N 8  
UHY O   C2  DOUB N N 9  
UHY O1  C4  DOUB N N 10 
UHY C2  C1  SING N N 11 
UHY C2  N   SING N N 12 
UHY C3  N   SING N N 13 
UHY C3  C4  SING N N 14 
UHY C20 N3  DOUB Y N 15 
UHY C20 C19 SING Y N 16 
UHY N   C19 SING N N 17 
UHY C4  N1  SING N N 18 
UHY C13 C12 SING N N 19 
UHY N3  C21 SING Y N 20 
UHY C19 C23 DOUB Y N 21 
UHY C12 C11 DOUB Y N 22 
UHY C12 C5  SING Y N 23 
UHY C11 C10 SING Y N 24 
UHY N1  C5  SING N N 25 
UHY C5  C6  DOUB Y N 26 
UHY C10 C9  DOUB Y N 27 
UHY C6  C9  SING Y N 28 
UHY C6  C7  SING N N 29 
UHY C21 C24 SING N N 30 
UHY C21 C22 DOUB Y N 31 
UHY C23 C22 SING Y N 32 
UHY C7  C8  SING N N 33 
UHY C24 C26 SING N N 34 
UHY C24 C25 SING N N 35 
UHY N1  H1  SING N N 36 
UHY C7  H2  SING N N 37 
UHY C7  H3  SING N N 38 
UHY C8  H4  SING N N 39 
UHY C8  H5  SING N N 40 
UHY C8  H6  SING N N 41 
UHY C10 H7  SING N N 42 
UHY C13 H8  SING N N 43 
UHY C13 H9  SING N N 44 
UHY C13 H10 SING N N 45 
UHY C15 H11 SING N N 46 
UHY C17 H12 SING N N 47 
UHY C20 H13 SING N N 48 
UHY C22 H14 SING N N 49 
UHY C24 H15 SING N N 50 
UHY C26 H16 SING N N 51 
UHY C26 H17 SING N N 52 
UHY C26 H18 SING N N 53 
UHY C3  H19 SING N N 54 
UHY C18 H20 SING N N 55 
UHY C16 H21 SING N N 56 
UHY C23 H22 SING N N 57 
UHY C25 H23 SING N N 58 
UHY C25 H24 SING N N 59 
UHY C25 H25 SING N N 60 
UHY C1  H26 SING N N 61 
UHY C1  H27 SING N N 62 
UHY C   H28 SING N N 63 
UHY C   H29 SING N N 64 
UHY C   H30 SING N N 65 
UHY C11 H31 SING N N 66 
UHY C9  H32 SING N N 67 
# 
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 
UHY SMILES           ACDLabs              12.01 "N(c1c(cccc1C)CC)C(=O)C(N(c2cnc(C(C)C)cc2)C(CC)=O)c3cnccc3"                                                                                                          
UHY InChI            InChI                1.03  "InChI=1S/C27H32N4O2/c1-6-20-11-8-10-19(5)25(20)30-27(33)26(21-12-9-15-28-16-21)31(24(32)7-2)22-13-14-23(18(3)4)29-17-22/h8-18,26H,6-7H2,1-5H3,(H,30,33)/t26-/m1/s1" 
UHY InChIKey         InChI                1.03  HPKVUDPRFZVZGF-AREMUKBSSA-N                                                                                                                                          
UHY SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N([C@@H](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3ccc(nc3)C(C)C"                                                                                                       
UHY SMILES           CACTVS               3.385 "CCC(=O)N([CH](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3ccc(nc3)C(C)C"                                                                                                         
UHY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1cccc(c1NC(=O)[C@@H](c2cccnc2)N(c3ccc(nc3)C(C)C)C(=O)CC)C"                                                                                                       
UHY SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1cccc(c1NC(=O)C(c2cccnc2)N(c3ccc(nc3)C(C)C)C(=O)CC)C"                                                                                                            
# 
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 
UHY "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide"                  
UHY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{R})-2-[(2-ethyl-6-methyl-phenyl)amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(6-propan-2-ylpyridin-3-yl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UHY "Create component" 2020-05-18 RCSB 
UHY "Initial release"  2020-05-27 RCSB 
UHY "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            UHY 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
