data_A1L8K
# 
_chem_comp.id                                    A1L8K 
_chem_comp.name                                  "4-[3-[2-chloro-4-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H38 Cl F N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-05 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        649.151 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L8K 
_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        9M24 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L8K C1  C1  C  0 1 Y N N N N N 9.740  17.999 8.364  -3.301  -1.282 0.933  C1  A1L8K 1  
A1L8K C2  C2  C  0 1 Y N N N N N 8.672  17.261 8.819  -4.394  -2.116 0.888  C2  A1L8K 2  
A1L8K C3  C3  C  0 1 Y N N N N N 7.972  17.689 9.949  -5.635  -1.622 0.469  C3  A1L8K 3  
A1L8K C4  C4  C  0 1 Y N N N N N 8.375  18.871 10.608 -5.760  -0.273 0.094  C4  A1L8K 4  
A1L8K C5  C5  C  0 1 Y N N N N N 9.481  19.577 10.118 -4.654  0.561  0.141  C5  A1L8K 5  
A1L8K C6  C6  C  0 1 Y N N N N N 10.129 19.193 8.947  -3.424  0.061  0.559  C6  A1L8K 6  
A1L8K C9  C7  C  0 1 N N N N N N 6.862  16.798 10.434 -6.805  -2.512 0.420  C9  A1L8K 7  
A1L8K C11 C8  C  0 1 Y N N N N N 11.313 19.946 8.439  -2.242  0.954  0.610  C11 A1L8K 8  
A1L8K C12 C9  C  0 1 Y N N N N N 11.266 21.321 8.213  -1.149  0.719  -0.238 C12 A1L8K 9  
A1L8K C13 C10 C  0 1 Y N N N N N 12.388 22.014 7.751  -0.056  1.565  -0.188 C13 A1L8K 10 
A1L8K C14 C11 C  0 1 Y N N N N N 13.576 21.314 7.534  -0.040  2.625  0.703  C14 A1L8K 11 
A1L8K C15 C12 C  0 1 Y N N N N N 13.643 19.954 7.768  -1.114  2.854  1.543  C15 A1L8K 12 
A1L8K C16 C13 C  0 1 Y N N N N N 12.532 19.285 8.245  -2.218  2.028  1.494  C16 A1L8K 13 
A1L8K C18 C14 C  0 1 N N N N N N 9.903  23.285 7.963  -0.317  -0.370 -2.199 C18 A1L8K 14 
A1L8K C20 C15 C  0 1 N N N N N N 12.282 23.492 7.508  1.128   1.366  -1.102 C20 A1L8K 15 
A1L8K C21 C16 C  0 1 N N N N N N 11.326 24.754 9.380  2.092   -0.762 -1.874 C21 A1L8K 16 
A1L8K C23 C17 C  0 1 Y N N N N N 10.129 25.210 10.164 3.391   -0.365 -1.301 C23 A1L8K 17 
A1L8K C24 C18 C  0 1 Y N N N N N 9.319  26.245 9.678  3.915   0.904  -1.566 C24 A1L8K 18 
A1L8K C25 C19 C  0 1 Y N N N N N 8.225  26.687 10.398 5.127   1.272  -1.029 C25 A1L8K 19 
A1L8K C26 C20 C  0 1 Y N N N N N 7.972  26.195 11.679 5.833   0.383  -0.223 C26 A1L8K 20 
A1L8K C27 C21 C  0 1 Y N N N N N 8.802  25.189 12.186 5.315   -0.882 0.043  C27 A1L8K 21 
A1L8K C28 C22 C  0 1 Y N N N N N 9.832  24.677 11.414 4.100   -1.255 -0.487 C28 A1L8K 22 
A1L8K C31 C23 C  0 1 N N S N N N 7.741  18.420 12.984 -7.921  0.380  0.827  C31 A1L8K 23 
A1L8K C32 C24 C  0 1 N N N N N N 6.608  18.802 13.915 -9.304  0.705  0.239  C32 A1L8K 24 
A1L8K C34 C25 C  0 1 N N N N N N 6.954  21.079 13.330 -8.205  1.982  -1.480 C34 A1L8K 25 
A1L8K C35 C26 C  0 1 N N R N N N 8.061  20.620 12.388 -6.857  1.616  -0.835 C35 A1L8K 26 
A1L8K C36 C27 C  0 1 N N N N N N 9.085  18.777 13.596 -7.410  1.650  1.549  C36 A1L8K 27 
A1L8K C37 C28 C  0 1 N N N N N N 9.309  20.263 13.195 -6.705  2.469  0.447  C37 A1L8K 28 
A1L8K C39 C29 C  0 1 N N N N N N 5.940  27.609 11.778 7.600   -0.301 1.179  C39 A1L8K 29 
A1L8K C40 C30 C  0 1 N N R N N N 5.239  28.564 12.766 8.906   0.182  1.815  C40 A1L8K 30 
A1L8K C42 C31 C  0 1 N N N N N N 5.776  27.080 14.631 9.320   1.594  -0.106 C42 A1L8K 31 
A1L8K C43 C32 C  0 1 N N R N N N 6.487  26.081 13.717 8.014   1.112  -0.742 C43 A1L8K 32 
A1L8K C44 C33 C  0 1 N N N N N N 5.691  24.811 13.428 8.292   -0.117 -1.610 C44 A1L8K 33 
A1L8K C45 C34 C  0 1 N N N N N N 3.991  28.657 14.887 11.156  0.933  1.327  C45 A1L8K 34 
A1L8K C46 C35 C  0 1 N N N N N N 4.197  29.347 11.970 9.494   -0.933 2.682  C46 A1L8K 35 
A1L8K F8  F1  F  0 1 N N N N N N 10.311 17.617 7.198  -2.105  -1.760 1.343  F8  A1L8K 36 
A1L8K N19 N1  N  0 1 N N N N N N 11.147 23.978 8.299  1.018   0.041  -1.732 N19 A1L8K 37 
A1L8K N30 N2  N  0 1 N N N N N N 6.906  26.741 12.463 7.058   0.758  0.317  N30 A1L8K 38 
A1L8K N41 N3  N  0 1 N N N N N N 4.712  27.807 13.931 9.862   0.536  0.757  N41 A1L8K 39 
A1L8K N7  N4  N  0 1 N N N N N N 7.732  19.305 11.808 -6.990  0.223  -0.324 N7  A1L8K 40 
A1L8K O10 O1  O  0 1 N N N N N N 5.790  17.328 10.799 -7.882  -2.081 0.056  O10 A1L8K 41 
A1L8K O17 O2  O  0 1 N N N N N N 10.056 21.937 8.455  -1.200  -0.348 -1.075 O17 A1L8K 42 
A1L8K O22 O3  O  0 1 N N N N N N 12.446 25.083 9.751  1.988   -1.814 -2.476 O22 A1L8K 43 
A1L8K O33 O4  O  0 1 N N N N N N 6.850  20.127 14.405 -9.223  1.941  -0.476 O33 A1L8K 44 
A1L8K O38 O5  O  0 1 N N N N N N 7.083  15.566 10.450 -6.684  -3.805 0.780  O38 A1L8K 45 
A1L8K CL1 CL1 CL 0 0 N N N N N N 10.783 23.375 12.058 3.451   -2.829 -0.149 CL1 A1L8K 46 
A1L8K H47 H1  H  0 1 N N N N N N 8.377  16.357 8.306  -4.296  -3.152 1.177  H47 A1L8K 47 
A1L8K H48 H2  H  0 1 N N N N N N 9.839  20.439 10.661 -4.746  1.598  -0.146 H48 A1L8K 48 
A1L8K H49 H3  H  0 1 N N N N N N 14.450 21.840 7.180  0.820   3.277  0.743  H49 A1L8K 49 
A1L8K H50 H4  H  0 1 N N N N N N 14.560 19.416 7.579  -1.091  3.683  2.235  H50 A1L8K 50 
A1L8K H51 H5  H  0 1 N N N N N N 12.605 18.232 8.473  -3.061  2.213  2.144  H51 A1L8K 51 
A1L8K H53 H6  H  0 1 N N N N N N 9.750  23.280 6.874  -0.672  0.325  -2.960 H53 A1L8K 52 
A1L8K H52 H7  H  0 1 N N N N N N 9.048  23.776 8.451  -0.270  -1.377 -2.612 H52 A1L8K 53 
A1L8K H54 H8  H  0 1 N N N N N N 13.207 23.994 7.827  1.130   2.137  -1.872 H54 A1L8K 54 
A1L8K H55 H9  H  0 1 N N N N N N 12.109 23.687 6.439  2.050   1.423  -0.524 H55 A1L8K 55 
A1L8K H56 H10 H  0 1 N N N N N N 9.553  26.703 8.728  3.368   1.595  -2.191 H56 A1L8K 56 
A1L8K H57 H11 H  0 1 N N N N N N 7.560  27.420 9.965  5.532   2.252  -1.233 H57 A1L8K 57 
A1L8K H58 H12 H  0 1 N N N N N N 8.639  24.810 13.184 5.866   -1.569 0.668  H58 A1L8K 58 
A1L8K H59 H13 H  0 1 N N N N N N 7.694  17.357 12.705 -7.942  -0.491 1.482  H59 A1L8K 59 
A1L8K H61 H14 H  0 1 N N N N N N 5.654  18.777 13.368 -9.608  -0.091 -0.441 H61 A1L8K 60 
A1L8K H60 H15 H  0 1 N N N N N N 6.566  18.096 14.758 -10.032 0.797  1.045  H60 A1L8K 61 
A1L8K H63 H16 H  0 1 N N N N N N 6.000  21.130 12.785 -8.147  2.986  -1.900 H63 A1L8K 62 
A1L8K H62 H17 H  0 1 N N N N N N 7.199  22.072 13.735 -8.439  1.268  -2.269 H62 A1L8K 63 
A1L8K H64 H18 H  0 1 N N N N N N 8.279  21.375 11.619 -6.020  1.742  -1.521 H64 A1L8K 64 
A1L8K H65 H19 H  0 1 N N N N N N 9.056  18.669 14.690 -8.246  2.213  1.964  H65 A1L8K 65 
A1L8K H66 H20 H  0 1 N N N N N N 9.881  18.139 13.186 -6.703  1.383  2.334  H66 A1L8K 66 
A1L8K H68 H21 H  0 1 N N N N N N 10.215 20.370 12.581 -5.652  2.605  0.690  H68 A1L8K 67 
A1L8K H67 H22 H  0 1 N N N N N N 9.393  20.900 14.087 -7.194  3.435  0.320  H67 A1L8K 68 
A1L8K H70 H23 H  0 1 N N N N N N 6.469  28.205 11.020 7.794   -1.192 0.583  H70 A1L8K 69 
A1L8K H71 H24 H  0 1 N N N N N N 5.181  26.982 11.287 6.880   -0.536 1.963  H71 A1L8K 70 
A1L8K H72 H25 H  0 1 N N N N N N 5.992  29.279 13.130 8.708   1.057  2.434  H72 A1L8K 71 
A1L8K H73 H26 H  0 1 N N N N N N 6.514  27.805 15.006 10.040  1.830  -0.889 H73 A1L8K 72 
A1L8K H74 H27 H  0 1 N N N N N N 5.335  26.534 15.478 9.126   2.486  0.490  H74 A1L8K 73 
A1L8K H75 H28 H  0 1 N N N N N N 7.401  25.768 14.242 7.595   1.906  -1.360 H75 A1L8K 74 
A1L8K H77 H29 H  0 1 N N N N N N 5.392  24.341 14.377 8.644   -0.934 -0.980 H77 A1L8K 75 
A1L8K H78 H30 H  0 1 N N N N N N 4.793  25.066 12.846 7.376   -0.418 -2.118 H78 A1L8K 76 
A1L8K H76 H31 H  0 1 N N N N N N 6.314  24.111 12.852 9.055   0.126  -2.349 H76 A1L8K 77 
A1L8K H80 H32 H  0 1 N N N N N N 3.627  28.042 15.723 11.567  0.106  1.906  H80 A1L8K 78 
A1L8K H81 H33 H  0 1 N N N N N N 4.669  29.433 15.271 11.845  1.189  0.522  H81 A1L8K 79 
A1L8K H79 H34 H  0 1 N N N N N N 3.137  29.133 14.383 11.017  1.797  1.976  H79 A1L8K 80 
A1L8K H82 H35 H  0 1 N N N N N N 3.671  30.043 12.639 9.693   -1.808 2.063  H82 A1L8K 81 
A1L8K H83 H36 H  0 1 N N N N N N 4.696  29.914 11.170 10.424  -0.590 3.135  H83 A1L8K 82 
A1L8K H84 H37 H  0 1 N N N N N N 3.473  28.648 11.526 8.784   -1.197 3.466  H84 A1L8K 83 
A1L8K H1  H39 H  0 1 N N N N N N 6.317  15.111 10.779 -7.480  -4.351 0.731  H1  A1L8K 84 
# 
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 
A1L8K C1  C2  DOUB Y N 1  
A1L8K C1  C6  SING Y N 2  
A1L8K C1  F8  SING N N 3  
A1L8K C2  C3  SING Y N 4  
A1L8K C3  C4  DOUB Y N 5  
A1L8K C3  C9  SING N N 6  
A1L8K C4  C5  SING Y N 7  
A1L8K C4  N7  SING N N 8  
A1L8K C5  C6  DOUB Y N 9  
A1L8K C6  C11 SING N N 10 
A1L8K N7  C31 SING N N 11 
A1L8K N7  C35 SING N N 12 
A1L8K C9  O10 DOUB N N 13 
A1L8K C9  O38 SING N N 14 
A1L8K C11 C12 DOUB Y N 15 
A1L8K C11 C16 SING Y N 16 
A1L8K C12 C13 SING Y N 17 
A1L8K C12 O17 SING N N 18 
A1L8K C13 C14 DOUB Y N 19 
A1L8K C13 C20 SING N N 20 
A1L8K C14 C15 SING Y N 21 
A1L8K C15 C16 DOUB Y N 22 
A1L8K O17 C18 SING N N 23 
A1L8K C18 N19 SING N N 24 
A1L8K N19 C20 SING N N 25 
A1L8K N19 C21 SING N N 26 
A1L8K C21 O22 DOUB N N 27 
A1L8K C21 C23 SING N N 28 
A1L8K C23 C24 DOUB Y N 29 
A1L8K C23 C28 SING Y N 30 
A1L8K C24 C25 SING Y N 31 
A1L8K C25 C26 DOUB Y N 32 
A1L8K C26 C27 SING Y N 33 
A1L8K C26 N30 SING N N 34 
A1L8K C27 C28 DOUB Y N 35 
A1L8K C28 CL1 SING N N 36 
A1L8K N30 C39 SING N N 37 
A1L8K N30 C43 SING N N 38 
A1L8K C31 C32 SING N N 39 
A1L8K C31 C36 SING N N 40 
A1L8K C32 O33 SING N N 41 
A1L8K O33 C34 SING N N 42 
A1L8K C34 C35 SING N N 43 
A1L8K C35 C37 SING N N 44 
A1L8K C36 C37 SING N N 45 
A1L8K C39 C40 SING N N 46 
A1L8K C40 N41 SING N N 47 
A1L8K C40 C46 SING N N 48 
A1L8K N41 C42 SING N N 49 
A1L8K N41 C45 SING N N 50 
A1L8K C42 C43 SING N N 51 
A1L8K C43 C44 SING N N 52 
A1L8K C2  H47 SING N N 53 
A1L8K C5  H48 SING N N 54 
A1L8K C14 H49 SING N N 55 
A1L8K C15 H50 SING N N 56 
A1L8K C16 H51 SING N N 57 
A1L8K C18 H53 SING N N 58 
A1L8K C18 H52 SING N N 59 
A1L8K C20 H54 SING N N 60 
A1L8K C20 H55 SING N N 61 
A1L8K C24 H56 SING N N 62 
A1L8K C25 H57 SING N N 63 
A1L8K C27 H58 SING N N 64 
A1L8K C31 H59 SING N N 65 
A1L8K C32 H61 SING N N 66 
A1L8K C32 H60 SING N N 67 
A1L8K C34 H63 SING N N 68 
A1L8K C34 H62 SING N N 69 
A1L8K C35 H64 SING N N 70 
A1L8K C36 H65 SING N N 71 
A1L8K C36 H66 SING N N 72 
A1L8K C37 H68 SING N N 73 
A1L8K C37 H67 SING N N 74 
A1L8K C39 H70 SING N N 75 
A1L8K C39 H71 SING N N 76 
A1L8K C40 H72 SING N N 77 
A1L8K C42 H73 SING N N 78 
A1L8K C42 H74 SING N N 79 
A1L8K C43 H75 SING N N 80 
A1L8K C44 H77 SING N N 81 
A1L8K C44 H78 SING N N 82 
A1L8K C44 H76 SING N N 83 
A1L8K C45 H80 SING N N 84 
A1L8K C45 H81 SING N N 85 
A1L8K C45 H79 SING N N 86 
A1L8K C46 H82 SING N N 87 
A1L8K C46 H83 SING N N 88 
A1L8K C46 H84 SING N N 89 
A1L8K O38 H1  SING N N 90 
# 
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 
A1L8K InChI            InChI                1.06  "InChI=1S/C35H38ClFN4O5/c1-20-15-40(21(2)14-38(20)3)23-9-10-27(30(36)11-23)34(42)39-16-22-5-4-6-26(33(22)46-19-39)28-13-32(29(35(43)44)12-31(28)37)41-24-7-8-25(41)18-45-17-24/h4-6,9-13,20-21,24-25H,7-8,14-19H2,1-3H3,(H,43,44)/t20-,21-,24-,25+/m1/s1" 
A1L8K InChIKey         InChI                1.06  DDERPJUWCXEREZ-YENTXNKWSA-N                                                                                                                                                                                                                               
A1L8K SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CN([C@H](C)CN1C)c2ccc(c(Cl)c2)C(=O)N3COc4c(C3)cccc4c5cc(N6[C@H]7CC[C@@H]6COC7)c(cc5F)C(O)=O"                                                                                                                                                     
A1L8K SMILES           CACTVS               3.385 "C[CH]1CN([CH](C)CN1C)c2ccc(c(Cl)c2)C(=O)N3COc4c(C3)cccc4c5cc(N6[CH]7CC[CH]6COC7)c(cc5F)C(O)=O"                                                                                                                                                           
A1L8K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CN([C@@H](CN1c2ccc(c(c2)Cl)C(=O)N3Cc4cccc(c4OC3)c5cc(c(cc5F)C(=O)O)N6[C@@H]7CC[C@H]6COC7)C)C"                                                                                                                                                    
A1L8K SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CN(C(CN1c2ccc(c(c2)Cl)C(=O)N3Cc4cccc(c4OC3)c5cc(c(cc5F)C(=O)O)N6C7CCC6COC7)C)C"                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1L8K 
_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        "4-[3-[2-chloranyl-4-[(2~{R},5~{R})-2,4,5-trimethylpiperazin-1-yl]phenyl]carbonyl-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoranyl-2-[(1~{S},5~{R})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L8K "Create component"  2025-03-05 PDBJ 
A1L8K "Modify descriptor" 2025-03-13 PDBJ 
A1L8K "Initial release"   2025-10-29 RCSB 
# 
