data_A1L99
# 
_chem_comp.id                                    A1L99 
_chem_comp.name                                  "4-[3-[2,6-dichloro-4-(6-methoxy-2-azaspiro[3.3]heptan-2-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 H34 Cl2 F N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-12 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        682.565 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L99 
_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        9VD2 
_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 
A1L99 C1   C1  C  0 1 Y N N N N N 13.696 19.747 7.695  -3.683 4.368  0.722  C1   A1L99 1  
A1L99 C2   C2  C  0 1 Y N N N N N 12.574 19.078 8.142  -3.890 3.011  0.856  C2   A1L99 2  
A1L99 C3   C3  C  0 1 Y N N N N N 11.380 19.758 8.413  -2.863 2.120  0.557  C3   A1L99 3  
A1L99 C4   C4  C  0 1 Y N N N N N 11.323 21.121 8.145  -1.619 2.604  0.122  C4   A1L99 4  
A1L99 C5   C5  C  0 1 Y N N N N N 12.456 21.812 7.700  -1.431 3.967  -0.015 C5   A1L99 5  
A1L99 C6   C6  C  0 1 Y N N N N N 13.638 21.107 7.471  -2.459 4.843  0.289  C6   A1L99 6  
A1L99 C8   C7  C  0 1 N N N N N N 9.963  23.079 7.858  0.466  2.126  -0.947 C8   A1L99 7  
A1L99 C10  C8  C  0 1 N N N N N N 12.365 23.289 7.458  -0.119 4.528  -0.507 C10  A1L99 8  
A1L99 C11  C9  C  0 1 Y N N N N N 10.184 19.013 8.900  -3.082 0.662  0.700  C11  A1L99 9  
A1L99 C12  C10 C  0 1 N N N N N N 11.346 24.640 9.225  2.146  3.685  -0.047 C12  A1L99 10 
A1L99 C13  C11 C  0 1 Y N N N N N 10.129 25.059 9.989  3.131  2.589  -0.034 C13  A1L99 11 
A1L99 C15  C12 C  0 1 Y N N N N N 9.294  26.068 9.514  3.263  1.778  1.099  C15  A1L99 12 
A1L99 O7   O1  O  0 1 N N N N N N 10.107 21.737 8.385  -0.634 1.708  -0.137 O7   A1L99 13 
A1L99 N9   N1  N  0 1 N N N N N N 11.203 23.783 8.203  0.890  3.458  -0.480 N9   A1L99 14 
A1L99 O14  O2  O  0 1 N N N N N N 12.443 25.047 9.588  2.467  4.795  0.333  O14  A1L99 15 
A1L99 C16  C13 C  0 1 Y N N N N N 8.230  26.534 10.262 4.185  0.754  1.108  C16  A1L99 16 
A1L99 C17  C14 C  0 1 Y N N N N N 7.974  25.980 11.510 4.983  0.526  -0.009 C17  A1L99 17 
A1L99 C18  C15 C  0 1 Y N N N N N 8.801  24.976 12.009 4.855  1.329  -1.138 C18  A1L99 18 
A1L99 C19  C16 C  0 1 Y N N N N N 9.861  24.519 11.244 3.931  2.352  -1.157 C19  A1L99 19 
A1L99 CL20 CL1 CL 0 0 N N N N N N 10.878 23.256 11.868 3.767  3.348  -2.568 CL20 A1L99 20 
A1L99 CL21 CL2 CL 0 0 N N N N N N 9.554  26.709 7.922  2.268  2.063  2.493  CL21 A1L99 21 
A1L99 N22  N2  N  0 1 N N N N N N 6.869  26.459 12.299 5.913  -0.509 0.004  N22  A1L99 22 
A1L99 C23  C17 C  0 1 Y N N N N N 9.777  17.825 8.312  -2.358 -0.063 1.654  C23  A1L99 23 
A1L99 C24  C18 C  0 1 Y N N N N N 8.687  17.113 8.763  -2.557 -1.418 1.791  C24  A1L99 24 
A1L99 C25  C19 C  0 1 Y N N N N N 8.009  17.539 9.907  -3.485 -2.075 0.975  C25  A1L99 25 
A1L99 C26  C20 C  0 1 Y N N N N N 8.434  18.708 10.572 -4.212 -1.349 0.017  C26  A1L99 26 
A1L99 C27  C21 C  0 1 Y N N N N N 9.528  19.414 10.060 -4.010 0.016  -0.112 C27  A1L99 27 
A1L99 C28  C22 C  0 1 N N N N N N 6.874  16.680 10.398 -3.698 -3.524 1.120  C28  A1L99 28 
A1L99 O29  O3  O  0 1 N N N N N N 5.816  17.245 10.731 -4.504 -4.094 0.410  O29  A1L99 29 
A1L99 O30  O4  O  0 1 N N N N N N 7.064  15.444 10.466 -2.999 -4.219 2.039  O30  A1L99 30 
A1L99 N31  N3  N  0 1 N N N N N N 7.783  19.171 11.763 -5.135 -1.997 -0.796 N31  A1L99 31 
A1L99 F32  F1  F  0 1 N N N N N N 10.362 17.420 7.160  -1.462 0.570  2.443  F32  A1L99 32 
A1L99 C33  C23 C  0 1 N N S N N N 7.745  18.307 12.952 -6.358 -2.362 -0.030 C33  A1L99 33 
A1L99 C34  C24 C  0 1 N N N N N N 6.626  18.755 13.881 -7.203 -3.266 -0.944 C34  A1L99 34 
A1L99 O35  O5  O  0 1 N N N N N N 6.883  20.095 14.327 -7.577 -2.525 -2.108 O35  A1L99 35 
A1L99 C36  C25 C  0 1 N N N N N N 7.027  21.003 13.220 -6.483 -1.938 -2.818 C36  A1L99 36 
A1L99 C37  C26 C  0 1 N N R N N N 8.153  20.476 12.339 -5.662 -1.077 -1.842 C37  A1L99 37 
A1L99 C38  C27 C  0 1 N N N N N N 9.121  18.593 13.539 -7.114 -1.020 0.127  C38  A1L99 38 
A1L99 C39  C28 C  0 1 N N N N N N 9.356  20.091 13.208 -6.652 -0.169 -1.075 C39  A1L99 39 
A1L99 C40  C29 C  0 1 N N N N N N 5.959  27.586 12.033 5.394  -1.678 0.742  C40  A1L99 40 
A1L99 C41  C30 C  0 1 N N N N N N 5.410  27.189 13.461 5.977  -2.553 -0.361 C41  A1L99 41 
A1L99 C42  C31 C  0 1 N N N N N N 6.389  25.958 13.592 5.827  -1.312 -1.233 C42  A1L99 42 
A1L99 C43  C32 C  0 1 N N N N N N 5.372  28.274 14.571 7.313  -3.272 -0.201 C43  A1L99 43 
A1L99 C44  C33 C  0 1 N N N N N N 3.892  28.443 14.230 6.492  -4.551 0.052  C44  A1L99 44 
A1L99 C45  C34 C  0 1 N N N N N N 3.888  27.005 13.712 5.352  -3.891 -0.746 C45  A1L99 45 
A1L99 O46  O6  O  0 1 N N N N N N 3.032  28.711 15.310 7.035  -5.712 -0.581 O46  A1L99 46 
A1L99 C47  C35 C  0 1 N N N N N N 3.184  30.010 15.891 6.767  -6.931 0.115  C47  A1L99 47 
A1L99 H48  H1  H  0 1 N N N N N N 14.615 19.208 7.521  -4.480 5.061  0.952  H48  A1L99 48 
A1L99 H49  H2  H  0 1 N N N N N N 12.618 18.008 8.286  -4.847 2.640  1.191  H49  A1L99 49 
A1L99 H50  H3  H  0 1 N N N N N N 14.514 21.630 7.116  -2.303 5.907  0.186  H50  A1L99 50 
A1L99 H52  H4  H  0 1 N N N N N N 9.831  23.049 6.766  1.290  1.420  -0.845 H52  A1L99 51 
A1L99 H51  H5  H  0 1 N N N N N N 9.098  23.580 8.318  0.156  2.183  -1.990 H51  A1L99 52 
A1L99 H53  H6  H  0 1 N N N N N N 13.279 23.786 7.814  -0.236 4.893  -1.527 H53  A1L99 53 
A1L99 H54  H7  H  0 1 N N N N N N 12.235 23.487 6.384  0.195  5.346  0.141  H54  A1L99 54 
A1L99 H55  H8  H  0 1 N N N N N N 7.601  27.324 9.879  4.288  0.129  1.982  H55  A1L99 55 
A1L99 H56  H9  H  0 1 N N N N N N 8.616  24.556 12.987 5.476  1.148  -2.003 H56  A1L99 56 
A1L99 H57  H10 H  0 1 N N N N N N 8.359  16.230 8.235  -1.997 -1.974 2.527  H57  A1L99 57 
A1L99 H58  H11 H  0 1 N N N N N N 9.873  20.295 10.580 -4.571 0.578  -0.844 H58  A1L99 58 
A1L99 H1   H12 H  0 1 N N N N N N 6.284  15.021 10.806 -3.173 -5.169 2.097  H1   A1L99 59 
A1L99 H60  H13 H  0 1 N N N N N N 7.640  17.245 12.686 -6.127 -2.835 0.925  H60  A1L99 60 
A1L99 H62  H14 H  0 1 N N N N N N 5.668  18.725 13.342 -6.617 -4.137 -1.238 H62  A1L99 61 
A1L99 H61  H15 H  0 1 N N N N N N 6.579  18.082 14.750 -8.098 -3.589 -0.412 H61  A1L99 62 
A1L99 H64  H16 H  0 1 N N N N N N 6.090  21.047 12.646 -5.852 -2.726 -3.231 H64  A1L99 63 
A1L99 H63  H17 H  0 1 N N N N N N 7.278  22.008 13.589 -6.865 -1.313 -3.625 H63  A1L99 64 
A1L99 H65  H18 H  0 1 N N N N N N 8.435  21.207 11.567 -4.872 -0.519 -2.345 H65  A1L99 65 
A1L99 H66  H19 H  0 1 N N N N N N 9.127  18.426 14.626 -8.191 -1.184 0.085  H66  A1L99 66 
A1L99 H67  H20 H  0 1 N N N N N N 9.888  17.962 13.067 -6.838 -0.536 1.063  H67  A1L99 67 
A1L99 H69  H21 H  0 1 N N N N N N 10.297 20.225 12.654 -6.150 0.734  -0.730 H69  A1L99 68 
A1L99 H68  H22 H  0 1 N N N N N N 9.382  20.694 14.127 -7.502 0.086  -1.708 H68  A1L99 69 
A1L99 H70  H23 H  0 1 N N N N N N 6.431  28.577 11.959 5.869  -1.826 1.712  H70  A1L99 70 
A1L99 H71  H24 H  0 1 N N N N N N 5.259  27.450 11.195 4.306  -1.711 0.795  H71  A1L99 71 
A1L99 H73  H25 H  0 1 N N N N N N 5.915  24.965 13.575 4.860  -1.243 -1.731 H73  A1L99 72 
A1L99 H72  H26 H  0 1 N N N N N N 7.110  26.006 14.421 6.665  -1.155 -1.913 H72  A1L99 73 
A1L99 H75  H27 H  0 1 N N N N N N 5.573  27.903 15.587 7.905  -3.305 -1.116 H75  A1L99 74 
A1L99 H74  H28 H  0 1 N N N N N N 5.995  29.159 14.374 7.887  -2.942 0.665  H74  A1L99 75 
A1L99 H76  H29 H  0 1 N N N N N N 3.763  29.155 13.401 6.252  -4.714 1.102  H76  A1L99 76 
A1L99 H78  H30 H  0 1 N N N N N N 3.286  26.842 12.806 4.365  -4.054 -0.314 H78  A1L99 77 
A1L99 H77  H31 H  0 1 N N N N N N 3.632  26.244 14.464 5.388  -4.100 -1.815 H77  A1L99 78 
A1L99 H81  H32 H  0 1 N N N N N N 2.473  30.126 16.723 5.690  -7.079 0.189  H81  A1L99 79 
A1L99 H79  H33 H  0 1 N N N N N N 4.211  30.125 16.268 7.212  -7.765 -0.429 H79  A1L99 80 
A1L99 H80  H34 H  0 1 N N N N N N 2.985  30.778 15.129 7.196  -6.880 1.116  H80  A1L99 81 
# 
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 
A1L99 C1  C2   DOUB Y N 1  
A1L99 C1  C6   SING Y N 2  
A1L99 C2  C3   SING Y N 3  
A1L99 C3  C4   DOUB Y N 4  
A1L99 C3  C11  SING N N 5  
A1L99 C4  C5   SING Y N 6  
A1L99 C4  O7   SING N N 7  
A1L99 C5  C6   DOUB Y N 8  
A1L99 C5  C10  SING N N 9  
A1L99 O7  C8   SING N N 10 
A1L99 C8  N9   SING N N 11 
A1L99 N9  C10  SING N N 12 
A1L99 N9  C12  SING N N 13 
A1L99 C11 C23  DOUB Y N 14 
A1L99 C11 C27  SING Y N 15 
A1L99 C12 C13  SING N N 16 
A1L99 C12 O14  DOUB N N 17 
A1L99 C13 C15  DOUB Y N 18 
A1L99 C13 C19  SING Y N 19 
A1L99 C15 C16  SING Y N 20 
A1L99 C15 CL21 SING N N 21 
A1L99 C16 C17  DOUB Y N 22 
A1L99 C17 C18  SING Y N 23 
A1L99 C17 N22  SING N N 24 
A1L99 C18 C19  DOUB Y N 25 
A1L99 C19 CL20 SING N N 26 
A1L99 N22 C40  SING N N 27 
A1L99 N22 C42  SING N N 28 
A1L99 C23 C24  SING Y N 29 
A1L99 C23 F32  SING N N 30 
A1L99 C24 C25  DOUB Y N 31 
A1L99 C25 C26  SING Y N 32 
A1L99 C25 C28  SING N N 33 
A1L99 C26 C27  DOUB Y N 34 
A1L99 C26 N31  SING N N 35 
A1L99 C28 O29  DOUB N N 36 
A1L99 C28 O30  SING N N 37 
A1L99 N31 C33  SING N N 38 
A1L99 N31 C37  SING N N 39 
A1L99 C33 C34  SING N N 40 
A1L99 C33 C38  SING N N 41 
A1L99 C34 O35  SING N N 42 
A1L99 O35 C36  SING N N 43 
A1L99 C36 C37  SING N N 44 
A1L99 C37 C39  SING N N 45 
A1L99 C38 C39  SING N N 46 
A1L99 C40 C41  SING N N 47 
A1L99 C41 C42  SING N N 48 
A1L99 C41 C43  SING N N 49 
A1L99 C41 C45  SING N N 50 
A1L99 C43 C44  SING N N 51 
A1L99 C44 C45  SING N N 52 
A1L99 C44 O46  SING N N 53 
A1L99 O46 C47  SING N N 54 
A1L99 C1  H48  SING N N 55 
A1L99 C2  H49  SING N N 56 
A1L99 C6  H50  SING N N 57 
A1L99 C8  H52  SING N N 58 
A1L99 C8  H51  SING N N 59 
A1L99 C10 H53  SING N N 60 
A1L99 C10 H54  SING N N 61 
A1L99 C16 H55  SING N N 62 
A1L99 C18 H56  SING N N 63 
A1L99 C24 H57  SING N N 64 
A1L99 C27 H58  SING N N 65 
A1L99 O30 H1   SING N N 66 
A1L99 C33 H60  SING N N 67 
A1L99 C34 H62  SING N N 68 
A1L99 C34 H61  SING N N 69 
A1L99 C36 H64  SING N N 70 
A1L99 C36 H63  SING N N 71 
A1L99 C37 H65  SING N N 72 
A1L99 C38 H66  SING N N 73 
A1L99 C38 H67  SING N N 74 
A1L99 C39 H69  SING N N 75 
A1L99 C39 H68  SING N N 76 
A1L99 C40 H70  SING N N 77 
A1L99 C40 H71  SING N N 78 
A1L99 C42 H73  SING N N 79 
A1L99 C42 H72  SING N N 80 
A1L99 C43 H75  SING N N 81 
A1L99 C43 H74  SING N N 82 
A1L99 C44 H76  SING N N 83 
A1L99 C45 H78  SING N N 84 
A1L99 C45 H77  SING N N 85 
A1L99 C47 H81  SING N N 86 
A1L99 C47 H79  SING N N 87 
A1L99 C47 H80  SING N N 88 
# 
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 
A1L99 InChI            InChI                1.06  "InChI=1S/C35H34Cl2FN3O6/c1-45-23-11-35(12-23)16-40(17-35)22-7-27(36)31(28(37)8-22)33(42)39-13-19-3-2-4-24(32(19)47-18-39)25-10-30(26(34(43)44)9-29(25)38)41-20-5-6-21(41)15-46-14-20/h2-4,7-10,20-21,23H,5-6,11-18H2,1H3,(H,43,44)/t20-,21+" 
A1L99 InChIKey         InChI                1.06  SUMJVNYSGGDBGI-OYRHEFFESA-N                                                                                                                                                                                                                   
A1L99 SMILES_CANONICAL CACTVS               3.385 "COC1CC2(C1)CN(C2)c3cc(Cl)c(c(Cl)c3)C(=O)N4COc5c(C4)cccc5c6cc(N7[C@H]8CC[C@@H]7COC8)c(cc6F)C(O)=O"                                                                                                                                            
A1L99 SMILES           CACTVS               3.385 "COC1CC2(C1)CN(C2)c3cc(Cl)c(c(Cl)c3)C(=O)N4COc5c(C4)cccc5c6cc(N7[CH]8CC[CH]7COC8)c(cc6F)C(O)=O"                                                                                                                                               
A1L99 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC1CC2(C1)CN(C2)c3cc(c(c(c3)Cl)C(=O)N4Cc5cccc(c5OC4)c6cc(c(cc6F)C(=O)O)N7[C@@H]8CC[C@H]7COC8)Cl"                                                                                                                                            
A1L99 SMILES           "OpenEye OEToolkits" 2.0.7 "COC1CC2(C1)CN(C2)c3cc(c(c(c3)Cl)C(=O)N4Cc5cccc(c5OC4)c6cc(c(cc6F)C(=O)O)N7C8CCC7COC8)Cl"                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1L99 
_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-[2,6-bis(chloranyl)-4-(6-methoxy-2-azaspiro[3.3]heptan-2-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 
A1L99 "Create component" 2025-06-12 PDBJ 
A1L99 "Modify name"      2025-06-24 PDBJ 
A1L99 "Initial release"  2025-10-15 RCSB 
# 
