data_A1JFB
# 
_chem_comp.id                                    A1JFB 
_chem_comp.name                                  Zilurgisertib 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H40 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-azanyl-5-[4-[(1~{R},5~{S})-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclohexa-1,4-dien-1-yl]-~{N}-(4-oxidanyl-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-04 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        504.664 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JFB 
_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        9RDA 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1JFB C1  C1  C 0 1 Y N N N N N 10.807 -14.418 -5.434  -3.575 3.460  -0.027 C1  A1JFB 1  
A1JFB C2  C2  C 0 1 Y N N N N N 9.725  -13.579 -5.749  -3.068 2.149  -0.067 C2  A1JFB 2  
A1JFB C3  C3  C 0 1 Y N N N N N 9.021  -12.928 -4.710  -1.686 1.961  -0.142 C3  A1JFB 3  
A1JFB C11 C4  C 0 1 N N N N N N 7.573  -11.312 0.049   3.315  2.267  -0.187 C11 A1JFB 4  
A1JFB C12 C5  C 0 1 N N N N N N 7.388  -10.795 -1.237  2.605  2.225  -1.506 C12 A1JFB 5  
A1JFB C13 C6  C 0 1 N N N N N N 7.930  -11.432 -2.350  1.128  2.412  -1.333 C13 A1JFB 6  
A1JFB C14 C7  C 0 1 N N R N N N 7.006  -10.560 1.265   4.695  1.667  -0.094 C14 A1JFB 7  
A1JFB C15 C8  C 0 1 N N N N N N 9.395  -13.280 -7.194  -3.980 0.991  -0.030 C15 A1JFB 8  
A1JFB C17 C9  C 0 1 N N N N N N 7.989  -9.605  1.955   4.919  0.285  -0.744 C17 A1JFB 9  
A1JFB C19 C10 C 0 1 N N N N N N 6.712  -10.549 3.723   6.115  0.212  1.271  C19 A1JFB 10 
A1JFB C20 C11 C 0 1 N N S N N N 6.258  -11.246 2.422   5.469  1.614  1.239  C20 A1JFB 11 
A1JFB C21 C12 C 0 1 N N N N N N 5.496  -10.325 1.434   5.905  2.586  0.085  C21 A1JFB 12 
A1JFB C22 C13 C 0 1 N N N N N N 8.560  -8.810  4.280   5.945  -1.817 -0.068 C22 A1JFB 13 
A1JFB C23 C14 C 0 1 N N N N N N 8.576  -9.241  5.776   6.253  -2.722 1.129  C23 A1JFB 14 
A1JFB C24 C15 C 0 1 N N N N N N 9.321  -8.195  6.647   6.923  -4.005 0.630  C24 A1JFB 15 
A1JFB C26 C16 C 0 1 N N N N N N 10.654 -7.342  4.794   5.781  -3.872 -1.475 C26 A1JFB 16 
A1JFB C27 C17 C 0 1 N N N N N N 9.932  -8.257  3.763   5.066  -2.583 -1.061 C27 A1JFB 17 
A1JFB C29 C18 C 0 1 N N N N N N 9.342  -10.953 -11.129 -6.251 -2.498 1.348  C29 A1JFB 18 
A1JFB C30 C19 C 0 1 N N N N N N 7.801  -10.725 -11.253 -5.965 -3.411 0.154  C30 A1JFB 19 
A1JFB C4  C20 C 0 1 Y N N N N N 9.363  -13.198 -3.383  -0.866 3.092  -0.174 C4  A1JFB 20 
A1JFB C5  C21 C 0 1 Y N N N N N 10.440 -14.042 -3.152  -1.451 4.359  -0.131 C5  A1JFB 21 
A1JFB N6  N1  N 0 1 Y N N N N N 11.155 -14.577 -4.148  -2.758 4.501  -0.060 N6  A1JFB 22 
A1JFB N7  N2  N 0 1 N N N N N N 11.600 -15.051 -6.353  -4.940 3.663  0.042  N7  A1JFB 23 
A1JFB C8  C22 C 0 1 N N N N N N 8.717  -12.564 -2.194  0.603  2.948  -0.253 C8  A1JFB 24 
A1JFB C9  C23 C 0 1 N N N N N N 8.916  -13.089 -0.905  1.435  3.420  0.901  C9  A1JFB 25 
A1JFB C10 C24 C 0 1 N N N N N N 8.347  -12.467 0.215   2.799  2.801  0.877  C10 A1JFB 26 
A1JFB O16 O1  O 0 1 N N N N N N 9.776  -14.079 -8.041  -5.183 1.163  -0.073 O16 A1JFB 27 
A1JFB N18 N3  N 0 1 N N N N N N 8.001  -9.880  3.399   5.234  -0.617 0.393  N18 A1JFB 28 
A1JFB O25 O2  O 0 1 N N N N N N 10.640 -7.953  6.105   6.066  -4.653 -0.312 O25 A1JFB 29 
A1JFB N28 N4  N 0 1 N N N N N N 8.756  -12.120 -7.464  -3.481 -0.258 0.053  N28 A1JFB 30 
A1JFB C31 C25 C 0 1 N N N N N N 7.345  -9.692  -10.163 -4.517 -3.900 0.222  C31 A1JFB 31 
A1JFB C32 C26 C 0 1 N N N N N N 7.738  -10.224 -8.738  -3.570 -2.699 0.184  C32 A1JFB 32 
A1JFB C33 C27 C 0 1 N N N N N N 8.395  -11.658 -8.804  -4.387 -1.409 0.090  C33 A1JFB 33 
A1JFB C34 C28 C 0 1 N N N N N N 9.696  -11.476 -9.685  -5.304 -1.296 1.309  C34 A1JFB 34 
A1JFB C35 C29 C 0 1 N N N N N N 7.346  -12.579 -9.507  -5.234 -1.432 -1.185 C35 A1JFB 35 
A1JFB C36 C30 C 0 1 N N N N N N 7.105  -12.107 -10.985 -6.180 -2.634 -1.146 C36 A1JFB 36 
A1JFB O37 O3  O 0 1 N N N N N N 7.477  -10.257 -12.570 -6.849 -4.533 0.190  O37 A1JFB 37 
A1JFB H1  H1  H 0 1 N N N N N N 8.229  -12.231 -4.940  -1.262 0.968  -0.174 H1  A1JFB 38 
A1JFB H2  H2  H 0 1 N N N N N N 6.301  -10.748 -1.402  2.993  3.017  -2.146 H2  A1JFB 39 
A1JFB H3  H3  H 0 1 N N N N N N 7.802  -9.776  -1.227  2.790  1.261  -1.981 H3  A1JFB 40 
A1JFB H4  H4  H 0 1 N N N N N N 7.737  -11.043 -3.339  0.468  2.094  -2.126 H4  A1JFB 41 
A1JFB H5  H5  H 0 1 N N N N N N 8.998  -9.756  1.544   4.015  -0.047 -1.253 H5  A1JFB 42 
A1JFB H6  H6  H 0 1 N N N N N N 7.674  -8.565  1.782   5.756  0.325  -1.441 H6  A1JFB 43 
A1JFB H7  H7  H 0 1 N N N N N N 6.856  -11.289 4.524   7.136  0.255  0.892  H7  A1JFB 44 
A1JFB H8  H8  H 0 1 N N N N N N 5.965  -9.807  4.040   6.104  -0.188 2.285  H8  A1JFB 45 
A1JFB H9  H9  H 0 1 N N N N N N 6.087  -12.333 2.406   5.043  1.995  2.167  H9  A1JFB 46 
A1JFB H10 H10 H 0 1 N N N N N N 5.125  -9.345  1.769   6.813  2.332  -0.462 H10 A1JFB 47 
A1JFB H11 H11 H 0 1 N N N N N N 4.787  -10.758 0.713   5.714  3.651  0.208  H11 A1JFB 48 
A1JFB H12 H12 H 0 1 N N N N N N 7.860  -7.964  4.222   6.876  -1.526 -0.554 H12 A1JFB 49 
A1JFB H13 H13 H 0 1 N N N N N N 7.540  -9.336  6.134   6.924  -2.204 1.814  H13 A1JFB 50 
A1JFB H14 H14 H 0 1 N N N N N N 9.085  -10.212 5.865   5.326  -2.972 1.645  H14 A1JFB 51 
A1JFB H15 H15 H 0 1 N N N N N N 8.751  -7.254  6.654   7.870  -3.758 0.150  H15 A1JFB 52 
A1JFB H16 H16 H 0 1 N N N N N N 9.413  -8.576  7.675   7.105  -4.671 1.473  H16 A1JFB 53 
A1JFB H17 H17 H 0 1 N N N N N N 10.139 -6.371  4.841   5.142  -4.442 -2.148 H17 A1JFB 54 
A1JFB H18 H18 H 0 1 N N N N N N 11.696 -7.189  4.476   6.713  -3.623 -1.983 H18 A1JFB 55 
A1JFB H19 H19 H 0 1 N N N N N N 10.588 -9.110  3.533   4.115  -2.831 -0.589 H19 A1JFB 56 
A1JFB H20 H20 H 0 1 N N N N N N 9.751  -7.676  2.847   4.887  -1.966 -1.941 H20 A1JFB 57 
A1JFB H21 H21 H 0 1 N N N N N N 9.661  -11.697 -11.874 -7.283 -2.149 1.299  H21 A1JFB 58 
A1JFB H22 H22 H 0 1 N N N N N N 9.866  -10.003 -11.311 -6.098 -3.051 2.274  H22 A1JFB 59 
A1JFB H23 H23 H 0 1 N N N N N N 10.710 -14.275 -2.133  -0.821 5.236  -0.155 H23 A1JFB 60 
A1JFB H24 H24 H 0 1 N N N N N N 12.332 -15.542 -5.880  -5.547 2.908  -0.020 H24 A1JFB 61 
A1JFB H25 H25 H 0 1 N N N N N N 11.049 -15.699 -6.879  -5.292 4.560  0.152  H25 A1JFB 62 
A1JFB H26 H26 H 0 1 N N N N N N 8.531  -14.119 -0.922  1.538  4.504  0.849  H26 A1JFB 63 
A1JFB H27 H27 H 0 1 N N N N N N 10.003 -13.106 -0.737  0.936  3.155  1.834  H27 A1JFB 64 
A1JFB H28 H28 H 0 1 N N N N N N 8.505  -12.877 1.202   3.377  2.791  1.790  H28 A1JFB 65 
A1JFB H30 H30 H 0 1 N N N N N N 8.512  -11.535 -6.691  -2.521 -0.396 0.088  H30 A1JFB 66 
A1JFB H31 H31 H 0 1 N N N N N N 7.840  -8.727  -10.343 -4.363 -4.454 1.148  H31 A1JFB 67 
A1JFB H32 H32 H 0 1 N N N N N N 6.254  -9.560  -10.217 -4.313 -4.551 -0.628 H32 A1JFB 68 
A1JFB H33 H33 H 0 1 N N N N N N 8.455  -9.525  -8.283  -2.967 -2.682 1.091  H33 A1JFB 69 
A1JFB H34 H34 H 0 1 N N N N N N 6.832  -10.276 -8.116  -2.917 -2.779 -0.685 H34 A1JFB 70 
A1JFB H35 H35 H 0 1 N N N N N N 10.209 -12.445 -9.771  -5.886 -0.377 1.242  H35 A1JFB 71 
A1JFB H36 H36 H 0 1 N N N N N N 10.362 -10.751 -9.195  -4.701 -1.279 2.217  H36 A1JFB 72 
A1JFB H37 H37 H 0 1 N N N N N N 7.719  -13.614 -9.513  -5.816 -0.513 -1.251 H37 A1JFB 73 
A1JFB H38 H38 H 0 1 N N N N N N 6.397  -12.535 -8.953  -4.580 -1.512 -2.053 H38 A1JFB 74 
A1JFB H39 H39 H 0 1 N N N N N N 6.024  -12.005 -11.159 -5.976 -3.284 -1.996 H39 A1JFB 75 
A1JFB H40 H40 H 0 1 N N N N N N 7.518  -12.858 -11.675 -7.212 -2.285 -1.194 H40 A1JFB 76 
A1JFB H41 H41 H 0 1 N N N N N N 6.539  -10.121 -12.636 -6.724 -5.156 -0.539 H41 A1JFB 77 
# 
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 
A1JFB C1  C2  DOUB Y N 1  
A1JFB C1  N6  SING Y N 2  
A1JFB C1  N7  SING N N 3  
A1JFB C2  C3  SING Y N 4  
A1JFB C2  C15 SING N N 5  
A1JFB C3  C4  DOUB Y N 6  
A1JFB C4  C5  SING Y N 7  
A1JFB C4  C8  SING N N 8  
A1JFB C5  N6  DOUB Y N 9  
A1JFB C8  C9  SING N N 10 
A1JFB C8  C13 DOUB N N 11 
A1JFB C9  C10 SING N N 12 
A1JFB C10 C11 DOUB N N 13 
A1JFB C11 C12 SING N N 14 
A1JFB C11 C14 SING N N 15 
A1JFB C12 C13 SING N N 16 
A1JFB C14 C17 SING N N 17 
A1JFB C14 C20 SING N N 18 
A1JFB C14 C21 SING N N 19 
A1JFB C15 O16 DOUB N N 20 
A1JFB C15 N28 SING N N 21 
A1JFB C17 N18 SING N N 22 
A1JFB N18 C19 SING N N 23 
A1JFB N18 C22 SING N N 24 
A1JFB C19 C20 SING N N 25 
A1JFB C20 C21 SING N N 26 
A1JFB C22 C23 SING N N 27 
A1JFB C22 C27 SING N N 28 
A1JFB C23 C24 SING N N 29 
A1JFB C24 O25 SING N N 30 
A1JFB O25 C26 SING N N 31 
A1JFB C26 C27 SING N N 32 
A1JFB N28 C33 SING N N 33 
A1JFB C29 C30 SING N N 34 
A1JFB C29 C34 SING N N 35 
A1JFB C30 C31 SING N N 36 
A1JFB C30 C36 SING N N 37 
A1JFB C30 O37 SING N N 38 
A1JFB C31 C32 SING N N 39 
A1JFB C32 C33 SING N N 40 
A1JFB C33 C34 SING N N 41 
A1JFB C33 C35 SING N N 42 
A1JFB C35 C36 SING N N 43 
A1JFB C3  H1  SING N N 44 
A1JFB C12 H2  SING N N 45 
A1JFB C12 H3  SING N N 46 
A1JFB C13 H4  SING N N 47 
A1JFB C17 H5  SING N N 48 
A1JFB C17 H6  SING N N 49 
A1JFB C19 H7  SING N N 50 
A1JFB C19 H8  SING N N 51 
A1JFB C20 H9  SING N N 52 
A1JFB C21 H10 SING N N 53 
A1JFB C21 H11 SING N N 54 
A1JFB C22 H12 SING N N 55 
A1JFB C23 H13 SING N N 56 
A1JFB C23 H14 SING N N 57 
A1JFB C24 H15 SING N N 58 
A1JFB C24 H16 SING N N 59 
A1JFB C26 H17 SING N N 60 
A1JFB C26 H18 SING N N 61 
A1JFB C27 H19 SING N N 62 
A1JFB C27 H20 SING N N 63 
A1JFB C29 H21 SING N N 64 
A1JFB C29 H22 SING N N 65 
A1JFB C5  H23 SING N N 66 
A1JFB N7  H24 SING N N 67 
A1JFB N7  H25 SING N N 68 
A1JFB C9  H26 SING N N 69 
A1JFB C9  H27 SING N N 70 
A1JFB C10 H28 SING N N 71 
A1JFB N28 H30 SING N N 72 
A1JFB C31 H31 SING N N 73 
A1JFB C31 H32 SING N N 74 
A1JFB C32 H33 SING N N 75 
A1JFB C32 H34 SING N N 76 
A1JFB C34 H35 SING N N 77 
A1JFB C34 H36 SING N N 78 
A1JFB C35 H37 SING N N 79 
A1JFB C35 H38 SING N N 80 
A1JFB C36 H39 SING N N 81 
A1JFB C36 H40 SING N N 82 
A1JFB O37 H41 SING N N 83 
# 
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 
A1JFB InChI            InChI                1.06  "InChI=1S/C30H40N4O3/c31-26-25(27(35)33-28-7-10-29(36,11-8-28)12-9-28)15-21(17-32-26)20-1-3-22(4-2-20)30-16-23(30)18-34(19-30)24-5-13-37-14-6-24/h1,4,15,17,23-24,36H,2-3,5-14,16,18-19H2,(H2,31,32)(H,33,35)/t23-,28-,29+,30+/m1/s1" 
A1JFB InChIKey         InChI                1.06  FZBUJPGOPVXCQM-HYPLZALKSA-N                                                                                                                                                                                                           
A1JFB SMILES_CANONICAL CACTVS               3.385 "Nc1ncc(cc1C(=O)NC23CCC(O)(CC2)CC3)C4=CCC(=CC4)[C@@]56C[C@@H]5CN(C6)C7CCOCC7"                                                                                                                                                         
A1JFB SMILES           CACTVS               3.385 "Nc1ncc(cc1C(=O)NC23CCC(O)(CC2)CC3)C4=CCC(=CC4)[C]56C[CH]5CN(C6)C7CCOCC7"                                                                                                                                                             
A1JFB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cnc(c1C(=O)NC23CCC(CC2)(CC3)O)N)C4=CCC(=CC4)[C@@]56C[C@@H]5CN(C6)C7CCOCC7"                                                                                                                                                       
A1JFB SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cnc(c1C(=O)NC23CCC(CC2)(CC3)O)N)C4=CCC(=CC4)C56CC5CN(C6)C7CCOCC7"                                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1JFB 
_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        "2-azanyl-5-[4-[(1~{R},5~{S})-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclohexa-1,4-dien-1-yl]-~{N}-(4-oxidanyl-1-bicyclo[2.2.2]octanyl)pyridine-3-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 
A1JFB "Create component" 2025-06-04 PDBE 
A1JFB "Initial release"  2025-11-12 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JFB 
_pdbx_chem_comp_synonyms.name         "2-azanyl-5-[4-[(1~{R},5~{S})-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclohexa-1,4-dien-1-yl]-~{N}-(4-oxidanyl-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
