data_U50
# 
_chem_comp.id                                    U50 
_chem_comp.name                                  "2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 Cl2 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-04 
_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                        506.428 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U50 
_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        8DNK 
_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 
U50 C23 C1  C  0 1 N N N N N N 25.786 42.709 -36.834 9.113  4.427  0.092  C23 U50 1  
U50 C22 C2  C  0 1 N N N N N N 26.455 43.220 -35.562 8.063  3.465  -0.468 C22 U50 2  
U50 C21 C3  C  0 1 N N N N N N 25.547 43.616 -34.386 7.306  2.830  0.670  C21 U50 3  
U50 O2  O1  O  0 1 N N N N N N 24.337 43.746 -34.559 7.580  3.118  1.816  O2  U50 4  
U50 N7  N1  N  0 1 N N N N N N 26.124 43.762 -33.204 6.326  1.941  0.414  N7  U50 5  
U50 C20 C4  C  0 1 N N N N N N 25.639 44.065 -31.858 5.723  1.347  -0.789 C20 U50 6  
U50 C19 C5  C  0 1 N N N N N N 27.516 43.618 -32.743 5.392  1.135  1.214  C19 U50 7  
U50 C18 C6  C  0 1 N N N N N N 27.085 43.960 -31.342 5.360  0.123  0.064  C18 U50 8  
U50 N6  N2  N  0 1 N N N N N N 27.576 45.316 -30.975 4.034  -0.433 -0.215 N6  U50 9  
U50 C17 C7  C  0 1 N N N N N N 27.748 45.630 -29.702 3.777  -1.729 0.050  C17 U50 10 
U50 O1  O2  O  0 1 N N N N N N 27.525 44.826 -28.785 4.671  -2.461 0.432  O1  U50 11 
U50 C14 C8  C  0 1 Y N N N N N 28.263 47.078 -29.403 2.420  -2.257 -0.124 C14 U50 12 
U50 N4  N3  N  0 1 Y N N N N N 29.172 47.402 -28.509 1.363  -2.135 0.760  N4  U50 13 
U50 C16 C9  C  0 1 N N N N N N 29.844 46.414 -27.647 1.385  -1.450 2.054  C16 U50 14 
U50 C15 C10 C  0 1 Y N N N N N 27.874 48.268 -29.962 1.946  -2.965 -1.194 C15 U50 15 
U50 CL2 CL1 CL 0 0 N N N N N N 26.713 48.416 -31.220 2.848  -3.409 -2.609 CL2 U50 16 
U50 N5  N4  N  0 1 Y N N N N N 28.533 49.261 -29.411 0.665  -3.254 -0.955 N5  U50 17 
U50 C13 C11 C  0 1 Y N N N N N 29.349 48.717 -28.501 0.312  -2.764 0.205  C13 U50 18 
U50 C12 C12 C  0 1 N N N N N N 30.343 49.436 -27.584 -1.059 -2.883 0.821  C12 U50 19 
U50 N3  N5  N  0 1 N N N N N N 30.138 50.909 -27.570 -1.882 -1.745 0.405  N3  U50 20 
U50 C7  C13 C  0 1 Y N N N N N 29.758 51.390 -26.406 -3.201 -1.635 0.853  C7  U50 21 
U50 C6  C14 C  0 1 Y N N N N N 28.682 50.990 -25.635 -4.141 -0.563 0.519  C6  U50 22 
U50 C5  C15 C  0 1 Y N N N N N 27.641 50.103 -25.808 -4.058 0.588  -0.269 C5  U50 23 
U50 C4  C16 C  0 1 Y N N N N N 26.700 49.921 -24.808 -5.141 1.411  -0.384 C4  U50 24 
U50 C8  C17 C  0 1 N N N N N N 25.498 48.914 -24.965 -5.049 2.651  -1.235 C8  U50 25 
U50 C10 C18 C  0 1 N N N N N N 24.174 49.665 -24.889 -3.651 2.747  -1.848 C10 U50 26 
U50 C11 C19 C  0 1 N N N N N N 25.552 47.908 -23.843 -6.092 2.582  -2.352 C11 U50 27 
U50 C9  C20 C  0 1 N N N N N N 25.521 48.172 -26.358 -5.312 3.885  -0.368 C9  U50 28 
U50 C3  C21 C  0 1 Y N N N N N 26.871 50.712 -23.680 -6.328 1.115  0.277  C3  U50 29 
U50 CL1 CL2 CL 0 0 N N N N N N 25.824 50.613 -22.377 -7.691 2.178  0.114  CL1 U50 30 
U50 C2  C22 C  0 1 Y N N N N N 27.877 51.617 -23.515 -6.433 -0.014 1.059  C2  U50 31 
U50 C1  C23 C  0 1 Y N N N N N 28.791 51.732 -24.503 -5.340 -0.867 1.190  C1  U50 32 
U50 N2  N6  N  0 1 Y N N N N N 29.852 52.458 -24.628 -5.127 -2.036 1.874  N2  U50 33 
U50 N1  N7  N  0 1 Y N N N N N 30.418 52.270 -25.712 -3.819 -2.473 1.641  N1  U50 34 
U50 H1  H1  H  0 1 N Y N N N N 26.556 42.467 -37.582 8.620  5.202  0.678  H1  U50 35 
U50 H2  H2  H  0 1 N N N N N N 25.202 41.806 -36.603 9.807  3.877  0.728  H2  U50 36 
U50 H3  H3  H  0 1 N N N N N N 25.118 43.486 -37.234 9.660  4.886  -0.731 H3  U50 37 
U50 H4  H4  H  0 1 N N N N N N 27.129 42.428 -35.204 7.369  4.015  -1.104 H4  U50 38 
U50 H5  H5  H  0 1 N N N N N N 27.045 44.107 -35.835 8.557  2.690  -1.054 H5  U50 39 
U50 H6  H6  H  0 1 N N N N N N 25.192 45.064 -31.752 4.853  1.894  -1.154 H6  U50 40 
U50 H7  H7  H  0 1 N N N N N N 24.954 43.311 -31.443 6.446  1.129  -1.575 H7  U50 41 
U50 H8  H8  H  0 1 N N N N N N 27.923 42.602 -32.853 5.834  0.738  2.128  H8  U50 42 
U50 H9  H9  H  0 1 N N N N N N 28.214 44.342 -33.188 4.434  1.625  1.388  H9  U50 43 
U50 H10 H10 H  0 1 N N N N N N 27.251 43.173 -30.592 6.144  -0.633 0.117  H10 U50 44 
U50 H11 H11 H  0 1 N N N N N N 27.775 45.988 -31.689 3.341  0.133  -0.590 H11 U50 45 
U50 H12 H12 H  0 1 N N N N N N 30.558 46.928 -26.987 1.022  -0.430 1.932  H12 U50 46 
U50 H13 H13 H  0 1 N N N N N N 29.094 45.889 -27.037 0.743  -1.982 2.757  H13 U50 47 
U50 H14 H14 H  0 1 N N N N N N 30.382 45.687 -28.273 2.405  -1.429 2.437  H14 U50 48 
U50 H15 H15 H  0 1 N N N N N N 30.220 49.053 -26.560 -1.527 -3.810 0.491  H15 U50 49 
U50 H16 H16 H  0 1 N N N N N N 31.364 49.225 -27.935 -0.969 -2.888 1.908  H16 U50 50 
U50 H17 H17 H  0 1 N N N N N N 31.000 51.348 -27.824 -1.511 -1.067 -0.182 H17 U50 51 
U50 H18 H18 H  0 1 N N N N N N 27.559 49.546 -26.730 -3.140 0.825  -0.786 H18 U50 52 
U50 H19 H19 H  0 1 N N N N N N 24.110 50.201 -23.931 -3.464 1.868  -2.465 H19 U50 53 
U50 H20 H20 H  0 1 N N N N N N 24.114 50.386 -25.717 -3.585 3.644  -2.463 H20 U50 54 
U50 H21 H21 H  0 1 N N N N N N 23.342 48.950 -24.965 -2.908 2.796  -1.052 H21 U50 55 
U50 H22 H22 H  0 1 N N N N N N 25.536 48.434 -22.877 -5.905 1.703  -2.969 H22 U50 56 
U50 H23 H23 H  0 1 N N N N N N 24.683 47.237 -23.910 -7.089 2.514  -1.915 H23 U50 57 
U50 H24 H24 H  0 1 N N N N N N 26.477 47.318 -23.924 -6.026 3.479  -2.967 H24 U50 58 
U50 H25 H25 H  0 1 N N N N N N 26.463 47.613 -26.461 -5.245 4.782  -0.983 H25 U50 59 
U50 H26 H26 H  0 1 N N N N N N 24.672 47.475 -26.416 -6.308 3.816  0.069  H26 U50 60 
U50 H27 H27 H  0 1 N N N N N N 25.444 48.912 -27.169 -4.569 3.934  0.428  H27 U50 61 
U50 H28 H28 H  0 1 N N N N N N 27.941 52.223 -22.623 -7.359 -0.236 1.569  H28 U50 62 
U50 H29 H29 H  0 1 N N N N N N 30.178 53.097 -23.931 -5.781 -2.489 2.429  H29 U50 63 
# 
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 
U50 C23 C22 SING N N 1  
U50 C22 C21 SING N N 2  
U50 O2  C21 DOUB N N 3  
U50 C21 N7  SING N N 4  
U50 N7  C19 SING N N 5  
U50 N7  C20 SING N N 6  
U50 C19 C18 SING N N 7  
U50 C20 C18 SING N N 8  
U50 C18 N6  SING N N 9  
U50 CL2 C15 SING N N 10 
U50 N6  C17 SING N N 11 
U50 C15 N5  SING Y N 12 
U50 C15 C14 DOUB Y N 13 
U50 C17 C14 SING N N 14 
U50 C17 O1  DOUB N N 15 
U50 N5  C13 DOUB Y N 16 
U50 C14 N4  SING Y N 17 
U50 N4  C13 SING Y N 18 
U50 N4  C16 SING N N 19 
U50 C13 C12 SING N N 20 
U50 C12 N3  SING N N 21 
U50 N3  C7  SING N N 22 
U50 C7  N1  DOUB Y N 23 
U50 C7  C6  SING Y N 24 
U50 C9  C8  SING N N 25 
U50 C5  C6  DOUB Y N 26 
U50 C5  C4  SING Y N 27 
U50 N1  N2  SING Y N 28 
U50 C6  C1  SING Y N 29 
U50 C8  C10 SING N N 30 
U50 C8  C4  SING N N 31 
U50 C8  C11 SING N N 32 
U50 C4  C3  DOUB Y N 33 
U50 N2  C1  SING Y N 34 
U50 C1  C2  DOUB Y N 35 
U50 C3  C2  SING Y N 36 
U50 C3  CL1 SING N N 37 
U50 C23 H1  SING N N 38 
U50 C23 H2  SING N N 39 
U50 C23 H3  SING N N 40 
U50 C22 H4  SING N N 41 
U50 C22 H5  SING N N 42 
U50 C20 H6  SING N N 43 
U50 C20 H7  SING N N 44 
U50 C19 H8  SING N N 45 
U50 C19 H9  SING N N 46 
U50 C18 H10 SING N N 47 
U50 N6  H11 SING N N 48 
U50 C16 H12 SING N N 49 
U50 C16 H13 SING N N 50 
U50 C16 H14 SING N N 51 
U50 C12 H15 SING N N 52 
U50 C12 H16 SING N N 53 
U50 N3  H17 SING N N 54 
U50 C5  H18 SING N N 55 
U50 C10 H19 SING N N 56 
U50 C10 H20 SING N N 57 
U50 C10 H21 SING N N 58 
U50 C11 H22 SING N N 59 
U50 C11 H23 SING N N 60 
U50 C11 H24 SING N N 61 
U50 C9  H25 SING N N 62 
U50 C9  H26 SING N N 63 
U50 C9  H27 SING N N 64 
U50 C2  H28 SING N N 65 
U50 N2  H29 SING N N 66 
# 
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 
U50 SMILES           ACDLabs              12.01 "CCC(=O)N1CC(C1)NC(=O)c1c(Cl)nc(CNc2n[NH]c3cc(Cl)c(cc32)C(C)(C)C)n1C"                                                                                                             
U50 InChI            InChI                1.06  "InChI=1S/C23H29Cl2N7O2/c1-6-18(33)32-10-12(11-32)27-22(34)19-20(25)28-17(31(19)5)9-26-21-13-7-14(23(2,3)4)15(24)8-16(13)29-30-21/h7-8,12H,6,9-11H2,1-5H3,(H,27,34)(H2,26,29,30)" 
U50 InChIKey         InChI                1.06  KYVZFSAQOGDINA-UHFFFAOYSA-N                                                                                                                                                       
U50 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CC(C1)NC(=O)c2n(C)c(CNc3n[nH]c4cc(Cl)c(cc34)C(C)(C)C)nc2Cl"                                                                                                             
U50 SMILES           CACTVS               3.385 "CCC(=O)N1CC(C1)NC(=O)c2n(C)c(CNc3n[nH]c4cc(Cl)c(cc34)C(C)(C)C)nc2Cl"                                                                                                             
U50 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC(C1)NC(=O)c2c(nc(n2C)CNc3c4cc(c(cc4[nH]n3)Cl)C(C)(C)C)Cl"                                                                                                             
U50 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC(C1)NC(=O)c2c(nc(n2C)CNc3c4cc(c(cc4[nH]n3)Cl)C(C)(C)C)Cl"                                                                                                             
# 
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 
U50 "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide"            
U50 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[[(5-~{tert}-butyl-6-chloranyl-1~{H}-indazol-3-yl)amino]methyl]-5-chloranyl-3-methyl-~{N}-(1-propanoylazetidin-3-yl)imidazole-4-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 
U50 "Create component" 2022-08-04 RCSB 
U50 "Initial release"  2022-08-17 RCSB 
U50 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            U50 
_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               C23 
_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      ? 
# 
