data_UJ1
# 
_chem_comp.id                                    UJ1 
_chem_comp.name                                  "N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H33 N5 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                        447.573 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UJ1 
_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        5RH7 
_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 
UJ1 N1  N1  N 0 1 N N N N N N 7.740  2.064  22.695 -2.135 0.614  0.634  N1  UJ1 1  
UJ1 N3  N2  N 0 1 Y N N N N N 10.119 -1.241 24.298 4.300  0.375  -1.258 N3  UJ1 2  
UJ1 C4  C1  C 0 1 N N N N N N 8.131  1.230  21.708 -1.117 0.148  -0.115 C4  UJ1 3  
UJ1 C5  C2  C 0 1 Y N N N N N 8.351  3.328  22.930 -3.303 1.077  0.017  C5  UJ1 4  
UJ1 C6  C3  C 0 1 Y N N N N N 9.587  3.386  23.596 -3.853 2.295  0.394  C6  UJ1 5  
UJ1 C7  C4  C 0 1 N N N N N N 10.295 2.143  24.091 -3.193 3.121  1.467  C7  UJ1 6  
UJ1 C8  C5  C 0 1 N N N N N N 9.633  1.421  25.262 -2.089 3.979  0.845  C8  UJ1 7  
UJ1 C10 C6  C 0 1 Y N N N N N 9.570  5.783  23.303 -5.612 1.992  -1.203 C10 UJ1 8  
UJ1 C13 C7  C 0 1 N N N N N N 6.346  4.427  21.825 -3.314 -0.998 -1.393 C13 UJ1 9  
UJ1 C15 C8  C 0 1 Y N N N N N 7.157  -0.060 18.871 0.646  -2.420 1.991  C15 UJ1 10 
UJ1 C17 C9  C 0 1 Y N N N N N 4.824  1.298  18.653 -1.981 -3.036 2.333  C17 UJ1 11 
UJ1 C20 C10 C 0 1 Y N N N N N 10.132 -1.445 22.046 2.797  0.756  0.281  C20 UJ1 12 
UJ1 C21 C11 C 0 1 Y N N N N N 10.897 -1.381 23.226 4.025  1.112  -0.161 C21 UJ1 13 
UJ1 C22 C12 C 0 1 N N N N N N 12.405 -1.460 23.388 4.926  2.148  0.461  C22 UJ1 14 
UJ1 C24 C13 C 0 1 N N N N N N 12.771 -2.589 24.354 6.222  2.247  -0.346 C24 UJ1 15 
UJ1 O1  O1  O 0 1 N N N N N N 9.154  1.367  21.041 -1.179 0.204  -1.325 O1  UJ1 16 
UJ1 C3  C14 C 0 1 N N R N N N 7.137  0.098  21.404 0.100  -0.441 0.551  C3  UJ1 17 
UJ1 C14 C15 C 0 1 Y N N N N N 6.490  0.271  20.042 -0.310 -1.627 1.386  C14 UJ1 18 
UJ1 C18 C16 C 0 1 Y N N N N N 5.285  0.945  19.908 -1.651 -1.936 1.557  C18 UJ1 19 
UJ1 C16 C17 C 0 1 Y N N N N N 5.585  0.947  17.555 -0.969 -3.789 2.899  C16 UJ1 20 
UJ1 N2  N3  N 0 1 Y N N N N N 6.735  0.269  17.644 0.296  -3.463 2.719  N2  UJ1 21 
UJ1 N   N4  N 0 1 N N N N N N 7.621  -1.254 21.755 1.056  -0.872 -0.472 N   UJ1 22 
UJ1 C19 C18 C 0 1 Y N N N N N 8.832  -1.333 22.469 2.300  -0.235 -0.581 C19 UJ1 23 
UJ1 N4  N5  N 0 1 Y N N N N N 8.848  -1.223 23.802 3.203  -0.460 -1.506 N4  UJ1 24 
UJ1 C25 C19 C 0 1 N N N N N N 13.060 -1.718 22.028 4.220  3.505  0.459  C25 UJ1 25 
UJ1 C23 C20 C 0 1 N N N N N N 12.939 -0.151 23.970 5.250  1.743  1.900  C23 UJ1 26 
UJ1 C2  C21 C 0 1 N N N N N N 6.871  -2.398 21.480 0.740  -1.880 -1.308 C2  UJ1 27 
UJ1 O   O2  O 0 1 N N N N N N 5.700  -2.270 21.171 -0.368 -2.373 -1.273 O   UJ1 28 
UJ1 C1  C22 C 0 1 N N N N N N 7.537  -3.743 21.520 1.763  -2.396 -2.287 C1  UJ1 29 
UJ1 C   C23 C 0 1 N N N N N N 7.311  -4.470 20.235 1.153  -3.532 -3.111 C   UJ1 30 
UJ1 C12 C24 C 0 1 Y N N N N N 7.714  4.482  22.458 -3.911 0.322  -0.977 C12 UJ1 31 
UJ1 C11 C25 C 0 1 Y N N N N N 8.358  5.703  22.641 -5.063 0.781  -1.584 C11 UJ1 32 
UJ1 C9  C26 C 0 1 Y N N N N N 10.177 4.634  23.781 -5.005 2.749  -0.217 C9  UJ1 33 
UJ1 H1  H1  H 0 1 N N N N N N 6.986  1.781  23.288 -2.061 0.625  1.601  H1  UJ1 34 
UJ1 H2  H2  H 0 1 N N N N N N 10.403 -1.166 25.254 5.113  0.420  -1.785 H2  UJ1 35 
UJ1 H3  H3  H 0 1 N N N N N N 10.360 1.435  23.252 -3.934 3.768  1.936  H3  UJ1 36 
UJ1 H4  H4  H 0 1 N N N N N N 11.308 2.434  24.404 -2.760 2.461  2.219  H4  UJ1 37 
UJ1 H5  H5  H 0 1 N N N N N N 10.231 0.539  25.535 -2.522 4.639  0.094  H5  UJ1 38 
UJ1 H6  H6  H 0 1 N N N N N N 9.570  2.102  26.124 -1.612 4.576  1.622  H6  UJ1 39 
UJ1 H7  H7  H 0 1 N N N N N N 8.621  1.102  24.971 -1.347 3.332  0.377  H7  UJ1 40 
UJ1 H8  H8  H 0 1 N N N N N N 10.043 6.743  23.447 -6.512 2.350  -1.679 H8  UJ1 41 
UJ1 H9  H9  H 0 1 N N N N N N 6.450  4.299  20.737 -2.701 -0.856 -2.282 H9  UJ1 42 
UJ1 H10 H10 H 0 1 N N N N N N 5.783  3.579  22.242 -2.697 -1.389 -0.584 H10 UJ1 43 
UJ1 H11 H11 H 0 1 N N N N N N 5.807  5.363  22.034 -4.114 -1.705 -1.613 H11 UJ1 44 
UJ1 H12 H12 H 0 1 N N N N N N 8.077  -0.620 18.955 1.693  -2.187 1.863  H12 UJ1 45 
UJ1 H13 H13 H 0 1 N N N N N N 3.894  1.834  18.534 -3.015 -3.306 2.488  H13 UJ1 46 
UJ1 H14 H14 H 0 1 N N N N N N 10.489 -1.557 21.033 2.290  1.162  1.143  H14 UJ1 47 
UJ1 H15 H15 H 0 1 N N N N N N 12.300 -2.403 25.331 5.991  2.535  -1.372 H15 UJ1 48 
UJ1 H16 H16 H 0 1 N N N N N N 12.412 -3.547 23.950 6.874  2.995  0.104  H16 UJ1 49 
UJ1 H17 H17 H 0 1 N N N N N N 13.864 -2.628 24.475 6.725  1.280  -0.345 H17 UJ1 50 
UJ1 H18 H18 H 0 1 N N N N N N 6.314  0.280  22.110 0.565  0.310  1.190  H18 UJ1 51 
UJ1 H19 H19 H 0 1 N N N N N N 4.706  1.194  20.785 -2.420 -1.334 1.096  H19 UJ1 52 
UJ1 H20 H20 H 0 1 N N N N N N 5.234  1.234  16.575 -1.218 -4.650 3.502  H20 UJ1 53 
UJ1 H21 H21 H 0 1 N N N N N N 14.152 -1.774 22.151 3.296  3.435  1.034  H21 UJ1 54 
UJ1 H22 H22 H 0 1 N N N N N N 12.688 -2.668 21.616 4.872  4.254  0.909  H22 UJ1 55 
UJ1 H23 H23 H 0 1 N N N N N N 12.811 -0.897 21.339 3.989  3.794  -0.566 H23 UJ1 56 
UJ1 H24 H24 H 0 1 N N N N N N 12.469 0.035  24.947 5.753  0.776  1.901  H24 UJ1 57 
UJ1 H25 H25 H 0 1 N N N N N N 14.029 -0.224 24.096 5.902  2.492  2.350  H25 UJ1 58 
UJ1 H26 H26 H 0 1 N N N N N N 12.703 0.677  23.286 4.327  1.673  2.475  H26 UJ1 59 
UJ1 H27 H27 H 0 1 N N N N N N 7.117  -4.332 22.349 2.069  -1.588 -2.952 H27 UJ1 60 
UJ1 H28 H28 H 0 1 N N N N N N 8.618  -3.609 21.676 2.632  -2.767 -1.743 H28 UJ1 61 
UJ1 H29 H29 H 0 1 N N N N N N 7.804  -5.453 20.278 0.285  -3.160 -3.655 H29 UJ1 62 
UJ1 H30 H30 H 0 1 N N N N N N 6.231  -4.608 20.077 1.893  -3.905 -3.819 H30 UJ1 63 
UJ1 H31 H31 H 0 1 N N N N N N 7.732  -3.885 19.404 0.848  -4.339 -2.446 H31 UJ1 64 
UJ1 H32 H32 H 0 1 N N N N N N 7.903  6.605  22.259 -5.536 0.194  -2.358 H32 UJ1 65 
UJ1 H33 H33 H 0 1 N N N N N N 11.119 4.706  24.304 -5.434 3.697  0.075  H33 UJ1 66 
# 
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 
UJ1 C16 N2  DOUB Y N 1  
UJ1 C16 C17 SING Y N 2  
UJ1 N2  C15 SING Y N 3  
UJ1 C17 C18 DOUB Y N 4  
UJ1 C15 C14 DOUB Y N 5  
UJ1 C18 C14 SING Y N 6  
UJ1 C14 C3  SING N N 7  
UJ1 C   C1  SING N N 8  
UJ1 O1  C4  DOUB N N 9  
UJ1 O   C2  DOUB N N 10 
UJ1 C3  C4  SING N N 11 
UJ1 C3  N   SING N N 12 
UJ1 C2  C1  SING N N 13 
UJ1 C2  N   SING N N 14 
UJ1 C4  N1  SING N N 15 
UJ1 N   C19 SING N N 16 
UJ1 C13 C12 SING N N 17 
UJ1 C25 C22 SING N N 18 
UJ1 C20 C19 SING Y N 19 
UJ1 C20 C21 DOUB Y N 20 
UJ1 C12 C11 DOUB Y N 21 
UJ1 C12 C5  SING Y N 22 
UJ1 C19 N4  DOUB Y N 23 
UJ1 C11 C10 SING Y N 24 
UJ1 N1  C5  SING N N 25 
UJ1 C5  C6  DOUB Y N 26 
UJ1 C21 C22 SING N N 27 
UJ1 C21 N3  SING Y N 28 
UJ1 C10 C9  DOUB Y N 29 
UJ1 C22 C23 SING N N 30 
UJ1 C22 C24 SING N N 31 
UJ1 C6  C9  SING Y N 32 
UJ1 C6  C7  SING N N 33 
UJ1 N4  N3  SING Y N 34 
UJ1 C7  C8  SING N N 35 
UJ1 N1  H1  SING N N 36 
UJ1 N3  H2  SING N N 37 
UJ1 C7  H3  SING N N 38 
UJ1 C7  H4  SING N N 39 
UJ1 C8  H5  SING N N 40 
UJ1 C8  H6  SING N N 41 
UJ1 C8  H7  SING N N 42 
UJ1 C10 H8  SING N N 43 
UJ1 C13 H9  SING N N 44 
UJ1 C13 H10 SING N N 45 
UJ1 C13 H11 SING N N 46 
UJ1 C15 H12 SING N N 47 
UJ1 C17 H13 SING N N 48 
UJ1 C20 H14 SING N N 49 
UJ1 C24 H15 SING N N 50 
UJ1 C24 H16 SING N N 51 
UJ1 C24 H17 SING N N 52 
UJ1 C3  H18 SING N N 53 
UJ1 C18 H19 SING N N 54 
UJ1 C16 H20 SING N N 55 
UJ1 C25 H21 SING N N 56 
UJ1 C25 H22 SING N N 57 
UJ1 C25 H23 SING N N 58 
UJ1 C23 H24 SING N N 59 
UJ1 C23 H25 SING N N 60 
UJ1 C23 H26 SING N N 61 
UJ1 C1  H27 SING N N 62 
UJ1 C1  H28 SING N N 63 
UJ1 C   H29 SING N N 64 
UJ1 C   H30 SING N N 65 
UJ1 C   H31 SING N N 66 
UJ1 C11 H32 SING N N 67 
UJ1 C9  H33 SING N N 68 
# 
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 
UJ1 SMILES           ACDLabs              12.01 "N(c1c(cccc1C)CC)C(=O)C(N(c2cc(nn2)C(C)(C)C)C(CC)=O)c3cnccc3"                                                                                                                 
UJ1 InChI            InChI                1.03  "InChI=1S/C26H33N5O2/c1-7-18-12-9-11-17(3)23(18)28-25(33)24(19-13-10-14-27-16-19)31(22(32)8-2)21-15-20(29-30-21)26(4,5)6/h9-16,24H,7-8H2,1-6H3,(H,28,33)(H,29,30)/t24-/m1/s1" 
UJ1 InChIKey         InChI                1.03  ATGHYXLOAJYKKJ-XMMPIXPASA-N                                                                                                                                                   
UJ1 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N([C@@H](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3cc([nH]n3)C(C)(C)C"                                                                                                           
UJ1 SMILES           CACTVS               3.385 "CCC(=O)N([CH](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3cc([nH]n3)C(C)(C)C"                                                                                                             
UJ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1cccc(c1NC(=O)[C@@H](c2cccnc2)N(c3cc([nH]n3)C(C)(C)C)C(=O)CC)C"                                                                                                           
UJ1 SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1cccc(c1NC(=O)C(c2cccnc2)N(c3cc([nH]n3)C(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 
UJ1 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide"                          
UJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-~{N}-[(1~{R})-2-[(2-ethyl-6-methyl-phenyl)amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]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 
UJ1 "Create component" 2020-05-18 RCSB 
UJ1 "Initial release"  2020-05-27 RCSB 
UJ1 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            UJ1 
_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      ? 
# 
