data_A1BEJ
# 
_chem_comp.id                                    A1BEJ 
_chem_comp.name                                  "(4P)-4-{1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-1H-imidazo[4,5-c]quinolin-7-yl}naphthalen-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H28 Cl F N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-29 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        543.034 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BEJ 
_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        9E5F 
_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_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 
A1BEJ C1  C1  C  0 1 N N N N N N 25.080 10.896 -24.186 -4.412 5.914  -1.207 C1  A1BEJ 1  
A1BEJ O1  O1  O  0 1 N N N N N N 16.729 3.520  -28.356 5.854  -0.006 3.066  O1  A1BEJ 2  
A1BEJ N2  N1  N  0 1 N N N N N N 24.311 7.093  -22.616 -3.621 2.092  0.784  N2  A1BEJ 3  
A1BEJ C2  C2  C  0 1 N N N N N N 27.237 9.889  -23.693 -2.714 6.172  0.500  C2  A1BEJ 4  
A1BEJ C3  C3  C  0 1 N N N N N N 25.235 8.976  -22.660 -3.964 4.105  0.339  C3  A1BEJ 5  
A1BEJ N1  N2  N  0 1 N N N N N N 25.796 9.622  -23.869 -3.387 5.232  -0.406 N1  A1BEJ 6  
A1BEJ C4  C4  C  0 1 N N N N N N 25.698 7.522  -22.392 -2.953 3.339  1.203  C4  A1BEJ 7  
A1BEJ C5  C5  C  0 1 N N N N N N 23.816 8.462  -22.825 -4.026 2.790  -0.450 C5  A1BEJ 8  
A1BEJ C6  C6  C  0 1 Y N N N N N 23.810 5.902  -23.084 -2.693 1.099  0.512  C6  A1BEJ 9  
A1BEJ N3  N3  N  0 1 Y N N N N N 22.513 5.825  -23.382 -1.412 1.356  0.651  N3  A1BEJ 10 
A1BEJ C7  C7  C  0 1 Y N N N N N 21.998 4.631  -23.860 -0.467 0.433  0.407  C7  A1BEJ 11 
A1BEJ C8  C8  C  0 1 Y N N N N N 20.661 4.606  -24.296 0.892  0.746  0.567  C8  A1BEJ 12 
A1BEJ F1  F1  F  0 1 N N N N N N 19.898 5.680  -24.082 1.262  1.981  0.970  F1  A1BEJ 13 
A1BEJ C9  C9  C  0 1 Y N N N N N 20.080 3.484  -24.888 1.854  -0.221 0.310  C9  A1BEJ 14 
A1BEJ C10 C10 C  0 1 Y N N N N N 20.885 2.352  -25.067 1.476  -1.507 -0.108 C10 A1BEJ 15 
A1BEJ CL1 CL1 CL 0 0 N N N N N N 20.269 0.958  -25.867 2.695  -2.701 -0.424 CL1 A1BEJ 16 
A1BEJ C11 C11 C  0 1 Y N N N N N 22.172 2.327  -24.598 0.162  -1.825 -0.268 C11 A1BEJ 17 
A1BEJ C12 C12 C  0 1 Y N N N N N 22.753 3.435  -23.970 -0.830 -0.868 -0.015 C12 A1BEJ 18 
A1BEJ C13 C13 C  0 1 Y N N N N N 24.100 3.539  -23.488 -2.201 -1.173 -0.174 C13 A1BEJ 19 
A1BEJ C14 C14 C  0 1 Y N N N N N 24.637 4.762  -23.081 -3.142 -0.175 0.094  C14 A1BEJ 20 
A1BEJ N4  N4  N  0 1 Y N N N N N 25.960 4.579  -22.691 -4.364 -0.716 -0.127 N4  A1BEJ 21 
A1BEJ C15 C15 C  0 1 Y N N N N N 26.168 3.295  -22.830 -4.230 -1.953 -0.509 C15 A1BEJ 22 
A1BEJ N5  N5  N  0 1 Y N N N N N 25.080 2.604  -23.320 -2.910 -2.282 -0.553 N5  A1BEJ 23 
A1BEJ C16 C16 C  0 1 N N S N N N 24.862 1.181  -23.256 -2.351 -3.582 -0.933 C16 A1BEJ 24 
A1BEJ C17 C17 C  0 1 N N R N N N 25.699 0.274  -22.306 -1.690 -4.361 0.234  C17 A1BEJ 25 
A1BEJ C18 C18 C  0 1 N N N N N N 25.505 0.878  -20.919 -2.803 -4.297 1.335  C18 A1BEJ 26 
A1BEJ N6  N6  N  0 1 N N N N N N 24.077 1.204  -21.012 -3.999 -4.589 0.485  N6  A1BEJ 27 
A1BEJ C19 C19 C  0 1 N N R N N N 23.716 0.629  -22.331 -3.358 -4.757 -0.863 C19 A1BEJ 28 
A1BEJ C20 C20 C  0 1 N N N N N N 24.501 -0.701 -22.319 -2.044 -5.573 -0.682 C20 A1BEJ 29 
A1BEJ C21 C21 C  0 1 Y N N N N N 18.637 3.460  -25.281 3.288  0.106  0.477  C21 A1BEJ 30 
A1BEJ C22 C22 C  0 1 Y N N N N N 18.262 3.537  -26.594 3.912  -0.101 1.694  C22 A1BEJ 31 
A1BEJ C23 C23 C  0 1 Y N N N N N 16.948 3.438  -27.020 5.263  0.205  1.861  C23 A1BEJ 32 
A1BEJ C24 C24 C  0 1 Y N N N N N 15.954 3.270  -26.095 6.005  0.718  0.820  C24 A1BEJ 33 
A1BEJ C25 C25 C  0 1 Y N N N N N 16.265 3.168  -24.709 5.402  0.939  -0.429 C25 A1BEJ 34 
A1BEJ C26 C26 C  0 1 Y N N N N N 15.238 2.970  -23.730 6.136  1.461  -1.508 C26 A1BEJ 35 
A1BEJ C27 C27 C  0 1 Y N N N N N 15.552 2.807  -22.414 5.522  1.664  -2.705 C27 A1BEJ 36 
A1BEJ C28 C28 C  0 1 Y N N N N N 16.873 2.924  -21.971 4.174  1.361  -2.879 C28 A1BEJ 37 
A1BEJ C29 C29 C  0 1 Y N N N N N 17.869 3.137  -22.867 3.432  0.854  -1.856 C29 A1BEJ 38 
A1BEJ C30 C30 C  0 1 Y N N N N N 17.622 3.251  -24.280 4.032  0.627  -0.609 C30 A1BEJ 39 
A1BEJ H1  H1  H  0 1 N N N N N N 24.007 10.692 -24.316 -3.958 6.744  -1.748 H1  A1BEJ 40 
A1BEJ H2  H2  H  0 1 N N N N N N 25.220 11.610 -23.361 -4.846 5.210  -1.917 H2  A1BEJ 41 
A1BEJ H3  H3  H  0 1 N N N N N N 25.487 11.324 -25.114 -5.194 6.294  -0.549 H3  A1BEJ 42 
A1BEJ H4  H4  H  0 1 N N N N N N 15.799 3.440  -28.530 6.241  -0.886 3.166  H4  A1BEJ 43 
A1BEJ H5  H5  H  0 1 N N N N N N 27.759 8.949  -23.460 -3.447 6.615  1.174  H5  A1BEJ 44 
A1BEJ H6  H6  H  0 1 N N N N N N 27.647 10.316 -24.620 -1.960 5.641  1.080  H6  A1BEJ 45 
A1BEJ H7  H7  H  0 1 N N N N N N 27.380 10.602 -22.867 -2.236 6.959  -0.084 H7  A1BEJ 46 
A1BEJ H8  H8  H  0 1 N N N N N N 25.341 9.603  -21.762 -4.890 4.359  0.856  H8  A1BEJ 47 
A1BEJ H10 H10 H  0 1 N N N N N N 26.421 7.131  -23.123 -3.047 3.545  2.269  H10 A1BEJ 48 
A1BEJ H11 H11 H  0 1 N N N N N N 26.073 7.342  -21.374 -1.926 3.422  0.846  H11 A1BEJ 49 
A1BEJ H12 H12 H  0 1 N N N N N N 23.115 8.812  -22.053 -3.286 2.727  -1.248 H12 A1BEJ 50 
A1BEJ H13 H13 H  0 1 N N N N N N 23.383 8.640  -23.821 -5.031 2.531  -0.785 H13 A1BEJ 51 
A1BEJ H14 H14 H  0 1 N N N N N N 22.755 1.426  -24.716 -0.117 -2.818 -0.590 H14 A1BEJ 52 
A1BEJ H15 H15 H  0 1 N N N N N N 27.106 2.820  -22.584 -5.044 -2.620 -0.752 H15 A1BEJ 53 
A1BEJ H16 H16 H  0 1 N N N N N N 24.793 0.728  -24.256 -1.759 -3.549 -1.847 H16 A1BEJ 54 
A1BEJ H17 H17 H  0 1 N N N N N N 26.692 -0.075 -22.625 -0.658 -4.165 0.527  H17 A1BEJ 55 
A1BEJ H18 H18 H  0 1 N N N N N N 25.712 0.151  -20.119 -2.658 -5.065 2.095  H18 A1BEJ 56 
A1BEJ H19 H19 H  0 1 N N N N N N 26.124 1.775  -20.769 -2.865 -3.305 1.783  H19 A1BEJ 57 
A1BEJ H20 H20 H  0 1 N N N N N N 23.928 2.193  -20.993 -4.642 -3.811 0.486  H20 A1BEJ 58 
A1BEJ H22 H22 H  0 1 N N N N N N 22.678 0.647  -22.694 -4.004 -4.971 -1.714 H22 A1BEJ 59 
A1BEJ H23 H23 H  0 1 N N N N N N 24.378 -1.325 -21.421 -1.434 -5.654 -1.581 H23 A1BEJ 60 
A1BEJ H24 H24 H  0 1 N N N N N N 24.400 -1.328 -23.217 -2.168 -6.518 -0.154 H24 A1BEJ 61 
A1BEJ H25 H25 H  0 1 N N N N N N 19.031 3.683  -27.338 3.348  -0.502 2.523  H25 A1BEJ 62 
A1BEJ H26 H26 H  0 1 N N N N N N 14.925 3.214  -26.419 7.050  0.950  0.965  H26 A1BEJ 63 
A1BEJ H27 H27 H  0 1 N N N N N N 14.203 2.950  -24.038 7.183  1.701  -1.387 H27 A1BEJ 64 
A1BEJ H28 H28 H  0 1 N N N N N N 14.770 2.584  -21.703 6.089  2.066  -3.533 H28 A1BEJ 65 
A1BEJ H29 H29 H  0 1 N N N N N N 17.100 2.845  -20.918 3.710  1.531  -3.840 H29 A1BEJ 66 
A1BEJ H30 H30 H  0 1 N N N N N N 18.883 3.224  -22.507 2.387  0.625  -2.005 H30 A1BEJ 67 
# 
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 
A1BEJ O1  C23 SING N N 1  
A1BEJ C23 C22 DOUB Y N 2  
A1BEJ C23 C24 SING Y N 3  
A1BEJ C22 C21 SING Y N 4  
A1BEJ C24 C25 DOUB Y N 5  
A1BEJ CL1 C10 SING N N 6  
A1BEJ C21 C9  SING N N 7  
A1BEJ C21 C30 DOUB Y N 8  
A1BEJ C10 C9  DOUB Y N 9  
A1BEJ C10 C11 SING Y N 10 
A1BEJ C9  C8  SING Y N 11 
A1BEJ C25 C30 SING Y N 12 
A1BEJ C25 C26 SING Y N 13 
A1BEJ C11 C12 DOUB Y N 14 
A1BEJ C8  F1  SING N N 15 
A1BEJ C8  C7  DOUB Y N 16 
A1BEJ C30 C29 SING Y N 17 
A1BEJ C1  N1  SING N N 18 
A1BEJ C12 C7  SING Y N 19 
A1BEJ C12 C13 SING Y N 20 
A1BEJ N1  C2  SING N N 21 
A1BEJ N1  C3  SING N N 22 
A1BEJ C7  N3  SING Y N 23 
A1BEJ C26 C27 DOUB Y N 24 
A1BEJ C13 N5  SING Y N 25 
A1BEJ C13 C14 DOUB Y N 26 
A1BEJ N3  C6  DOUB Y N 27 
A1BEJ N5  C16 SING N N 28 
A1BEJ N5  C15 SING Y N 29 
A1BEJ C16 C19 SING N N 30 
A1BEJ C16 C17 SING N N 31 
A1BEJ C6  C14 SING Y N 32 
A1BEJ C6  N2  SING N N 33 
A1BEJ C14 N4  SING Y N 34 
A1BEJ C29 C28 DOUB Y N 35 
A1BEJ C15 N4  DOUB Y N 36 
A1BEJ C5  C3  SING N N 37 
A1BEJ C5  N2  SING N N 38 
A1BEJ C3  C4  SING N N 39 
A1BEJ N2  C4  SING N N 40 
A1BEJ C27 C28 SING Y N 41 
A1BEJ C19 C20 SING N N 42 
A1BEJ C19 N6  SING N N 43 
A1BEJ C20 C17 SING N N 44 
A1BEJ C17 C18 SING N N 45 
A1BEJ N6  C18 SING N N 46 
A1BEJ C1  H1  SING N N 47 
A1BEJ C1  H2  SING N N 48 
A1BEJ C1  H3  SING N N 49 
A1BEJ O1  H4  SING N N 50 
A1BEJ C2  H5  SING N N 51 
A1BEJ C2  H6  SING N N 52 
A1BEJ C2  H7  SING N N 53 
A1BEJ C3  H8  SING N N 54 
A1BEJ C4  H10 SING N N 55 
A1BEJ C4  H11 SING N N 56 
A1BEJ C5  H12 SING N N 57 
A1BEJ C5  H13 SING N N 58 
A1BEJ C11 H14 SING N N 59 
A1BEJ C15 H15 SING N N 60 
A1BEJ C16 H16 SING N N 61 
A1BEJ C17 H17 SING N N 62 
A1BEJ C18 H18 SING N N 63 
A1BEJ C18 H19 SING N N 64 
A1BEJ N6  H20 SING N N 65 
A1BEJ C19 H22 SING N N 66 
A1BEJ C20 H23 SING N N 67 
A1BEJ C20 H24 SING N N 68 
A1BEJ C22 H25 SING N N 69 
A1BEJ C24 H26 SING N N 70 
A1BEJ C26 H27 SING N N 71 
A1BEJ C27 H28 SING N N 72 
A1BEJ C28 H29 SING N N 73 
A1BEJ C29 H30 SING N N 74 
# 
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 
A1BEJ SMILES           ACDLabs              14.52   "Oc1cc2ccccc2c(c1)c1c(F)c2nc(c3ncn(C4C5CC4NC5)c3c2cc1Cl)N1CC(C1)N(C)C"                                                                                                                                                          
A1BEJ InChI            InChI                1.06    "InChI=1S/C30H28ClFN6O/c1-36(2)17-12-37(13-17)30-27-29(38(14-34-27)28-16-8-23(28)33-11-16)21-10-22(31)24(25(32)26(21)35-30)20-9-18(39)7-15-5-3-4-6-19(15)20/h3-7,9-10,14,16-17,23,28,33,39H,8,11-13H2,1-2H3/t16-,23-,28+/m1/s1" 
A1BEJ InChIKey         InChI                1.06    OAOCNUDAFDIMDI-VXOHWXBUSA-N                                                                                                                                                                                                     
A1BEJ SMILES_CANONICAL CACTVS               3.385   "CN(C)[C@@H]1CN(C1)c2nc3c(F)c(c(Cl)cc3c4n(cnc24)[C@H]5[C@H]6CN[C@@H]5C6)c7cc(O)cc8ccccc78"                                                                                                                                      
A1BEJ SMILES           CACTVS               3.385   "CN(C)[CH]1CN(C1)c2nc3c(F)c(c(Cl)cc3c4n(cnc24)[CH]5[CH]6CN[CH]5C6)c7cc(O)cc8ccccc78"                                                                                                                                            
A1BEJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(C)C1CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)Cl)n(cn3)[C@H]7[C@@H]8C[C@H]7NC8"                                                                                                                                         
A1BEJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(C)C1CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)Cl)n(cn3)C7C8CC7NC8"                                                                                                                                                      
# 
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 
A1BEJ "SYSTEMATIC NAME" ACDLabs              14.52   "(4P)-4-{1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-1H-imidazo[4,5-c]quinolin-7-yl}naphthalen-2-ol"        
A1BEJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[1-[(1~{R},4~{R},5~{S})-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloranyl-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoranyl-imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BEJ "Create component" 2024-10-29 RCSB 
A1BEJ "Initial release"  2025-01-22 RCSB 
# 
