data_A1JLD
# 
_chem_comp.id                                    A1JLD 
_chem_comp.name                                  "[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butyl-2-methyl-phenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-ethynylphenyl)carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H40 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-21 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        548.736 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JLD 
_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        9S1V 
_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 
A1JLD C1  C1  C 0 1 N N N N N N 27.021 19.496 5.549  7.815  -4.245 -0.200 C1  A1JLD 1  
A1JLD C10 C2  C 0 1 N N N N N N 17.792 24.585 1.474  -2.713 0.338  -0.899 C10 A1JLD 2  
A1JLD C11 C3  C 0 1 Y N N N N N 18.657 21.448 0.095  -0.440 2.938  0.146  C11 A1JLD 3  
A1JLD C12 C4  C 0 1 Y N N N N N 19.554 21.673 1.133  -0.089 3.714  -0.944 C12 A1JLD 4  
A1JLD C13 C5  C 0 1 Y N N N N N 20.193 20.596 1.728  1.244  3.934  -1.234 C13 A1JLD 5  
A1JLD C14 C6  C 0 1 Y N N N N N 19.994 19.277 1.308  2.227  3.380  -0.435 C14 A1JLD 6  
A1JLD C15 C7  C 0 1 N N N N N N 20.717 18.116 1.999  3.680  3.620  -0.752 C15 A1JLD 7  
A1JLD C16 C8  C 0 1 N N N N N N 21.845 18.551 2.925  4.351  4.321  0.431  C16 A1JLD 8  
A1JLD C17 C9  C 0 1 N N N N N N 21.330 17.135 0.974  4.374  2.281  -1.012 C17 A1JLD 9  
A1JLD C18 C10 C 0 1 N N N N N N 19.676 17.359 2.814  3.792  4.503  -1.997 C18 A1JLD 10 
A1JLD C19 C11 C 0 1 Y N N N N N 19.075 19.074 0.234  1.876  2.605  0.655  C19 A1JLD 11 
A1JLD C2  C12 C 0 1 N N N N N N 26.210 20.174 5.033  6.746  -3.785 -0.046 C2  A1JLD 12 
A1JLD C20 C13 C 0 1 Y N N N N N 18.407 20.142 -0.382 0.542  2.384  0.944  C20 A1JLD 13 
A1JLD C21 C14 C 0 1 N N N N N N 17.412 19.911 -1.533 0.160  1.538  2.132  C21 A1JLD 14 
A1JLD C22 C15 C 0 1 N N N N N N 19.412 25.063 -0.316 -2.415 0.054  1.458  C22 A1JLD 15 
A1JLD C23 C16 C 0 1 N N S N N N 19.261 26.319 0.555  -3.302 -1.114 0.951  C23 A1JLD 16 
A1JLD C24 C17 C 0 1 N N N N N N 18.626 27.439 -0.254 -4.765 -0.690 1.116  C24 A1JLD 17 
A1JLD C25 C18 C 0 1 N N R N N N 17.511 28.160 0.477  -5.624 -1.364 0.038  C25 A1JLD 18 
A1JLD C26 C19 C 0 1 N N N N N N 16.492 27.128 1.037  -5.327 -0.770 -1.353 C26 A1JLD 19 
A1JLD C27 C20 C 0 1 N N R N N N 17.504 26.972 2.217  -4.108 -1.709 -1.355 C27 A1JLD 20 
A1JLD C28 C21 C 0 1 N N N N N N 17.915 28.454 1.952  -4.968 -2.654 -0.490 C28 A1JLD 21 
A1JLD C29 C22 C 0 1 N N N N N N 16.994 29.457 2.620  -5.914 -3.547 -1.294 C29 A1JLD 22 
A1JLD C3  C23 C 0 1 Y N N N N N 25.155 20.973 4.444  5.442  -3.225 0.141  C3  A1JLD 23 
A1JLD C30 C24 C 0 1 N N N N N N 19.345 28.938 2.130  -4.172 -3.422 0.568  C30 A1JLD 24 
A1JLD C31 C25 C 0 1 Y N N N N N 24.199 22.099 2.534  3.810  -2.192 1.569  C31 A1JLD 25 
A1JLD C32 C26 C 0 1 Y N N N N N 25.222 21.379 3.114  5.065  -2.731 1.392  C32 A1JLD 26 
A1JLD C4  C27 C 0 1 Y N N N N N 24.026 21.321 5.196  4.546  -3.165 -0.927 C4  A1JLD 27 
A1JLD C5  C28 C 0 1 Y N N N N N 23.009 22.060 4.630  3.291  -2.625 -0.744 C5  A1JLD 28 
A1JLD C6  C29 C 0 1 Y N N N N N 23.094 22.454 3.297  2.918  -2.139 0.504  C6  A1JLD 29 
A1JLD C7  C30 C 0 1 N N N N N N 21.149 23.982 3.321  0.608  -2.034 -0.052 C7  A1JLD 30 
A1JLD C8  C31 C 0 1 N N N N N N 19.521 25.645 2.940  -1.661 -1.956 -0.788 C8  A1JLD 31 
A1JLD C9  C32 C 0 1 N N S N N N 18.512 25.894 1.825  -2.936 -1.144 -0.553 C9  A1JLD 32 
A1JLD N1  N1  N 0 1 N N N N N N 22.090 23.234 2.698  1.645  -1.591 0.687  N1  A1JLD 33 
A1JLD N2  N2  N 0 1 N N N N N N 18.427 24.101 0.220  -2.420 1.038  0.361  N2  A1JLD 34 
A1JLD O1  O1  O 0 1 N N N N N N 20.903 23.984 4.503  0.755  -2.981 -0.799 O1  A1JLD 35 
A1JLD O2  O2  O 0 1 N N N N N N 20.552 24.778 2.407  -0.590 -1.426 0.037  O2  A1JLD 36 
A1JLD O3  O3  O 0 1 N N N N N N 16.433 22.752 -0.393 -2.300 2.964  1.900  O3  A1JLD 37 
A1JLD O4  O4  O 0 1 N N N N N N 18.314 22.936 -1.984 -2.885 3.301  -0.507 O4  A1JLD 38 
A1JLD S1  S1  S 0 1 N N N N N N 17.844 22.839 -0.635 -2.139 2.662  0.520  S1  A1JLD 39 
A1JLD H1  H1  H 0 1 N N N N N N 27.752 18.885 6.014  8.772  -4.656 -0.337 H1  A1JLD 40 
A1JLD H7  H2  H 0 1 N N N N N N 16.719 24.768 1.315  -1.870 0.436  -1.583 H7  A1JLD 41 
A1JLD H8  H3  H 0 1 N N N N N N 17.923 23.847 2.280  -3.612 0.751  -1.356 H8  A1JLD 42 
A1JLD H9  H4  H 0 1 N N N N N N 19.752 22.679 1.473  -0.857 4.147  -1.568 H9  A1JLD 43 
A1JLD H10 H5  H 0 1 N N N N N N 20.871 20.783 2.548  1.518  4.540  -2.085 H10 A1JLD 44 
A1JLD H11 H6  H 0 1 N N N N N N 21.454 19.254 3.675  4.272  3.692  1.318  H11 A1JLD 45 
A1JLD H12 H7  H 0 1 N N N N N N 22.264 17.669 3.432  5.403  4.495  0.202  H12 A1JLD 46 
A1JLD H13 H8  H 0 1 N N N N N N 22.633 19.044 2.337  3.857  5.274  0.616  H13 A1JLD 47 
A1JLD H15 H9  H 0 1 N N N N N N 21.839 16.318 1.507  3.896  1.782  -1.855 H15 A1JLD 48 
A1JLD H16 H10 H 0 1 N N N N N N 20.532 16.719 0.342  5.425  2.455  -1.242 H16 A1JLD 49 
A1JLD H14 H11 H 0 1 N N N N N N 22.056 17.670 0.344  4.294  1.653  -0.125 H14 A1JLD 50 
A1JLD H17 H12 H 0 1 N N N N N N 19.224 18.037 3.553  3.298  5.456  -1.812 H17 A1JLD 51 
A1JLD H18 H13 H 0 1 N N N N N N 18.894 16.974 2.143  4.843  4.676  -2.226 H18 A1JLD 52 
A1JLD H19 H14 H 0 1 N N N N N N 20.158 16.519 3.335  3.314  4.003  -2.840 H19 A1JLD 53 
A1JLD H20 H15 H 0 1 N N N N N N 18.889 18.069 -0.114 2.644  2.173  1.279  H20 A1JLD 54 
A1JLD H23 H16 H 0 1 N N N N N N 17.946 19.952 -2.494 0.156  0.487  1.843  H23 A1JLD 55 
A1JLD H21 H17 H 0 1 N N N N N N 16.940 18.924 -1.417 0.881  1.692  2.935  H21 A1JLD 56 
A1JLD H22 H18 H 0 1 N N N N N N 16.638 20.692 -1.511 -0.834 1.824  2.477  H22 A1JLD 57 
A1JLD H25 H19 H 0 1 N N N N N N 20.431 24.657 -0.235 -2.843 0.490  2.361  H25 A1JLD 58 
A1JLD H24 H20 H 0 1 N N N N N N 19.192 25.295 -1.369 -1.401 -0.296 1.650  H24 A1JLD 59 
A1JLD H26 H21 H 0 1 N N N N N N 20.269 26.645 0.852  -3.078 -2.056 1.451  H26 A1JLD 60 
A1JLD H28 H22 H 0 1 N N N N N N 18.214 27.009 -1.179 -5.120 -0.989 2.102  H28 A1JLD 61 
A1JLD H27 H23 H 0 1 N N N N N N 19.407 28.172 -0.506 -4.842 0.393  1.016  H27 A1JLD 62 
A1JLD H29 H24 H 0 1 N N N N N N 17.063 29.010 -0.058 -6.681 -1.436 0.294  H29 A1JLD 63 
A1JLD H30 H25 H 0 1 N N N N N N 15.511 27.542 1.313  -6.074 -1.015 -2.108 H30 A1JLD 64 
A1JLD H31 H26 H 0 1 N N N N N N 16.350 26.228 0.420  -5.068 0.289  -1.335 H31 A1JLD 65 
A1JLD H32 H27 H 0 1 N N N N N N 17.025 26.812 3.194  -3.836 -2.104 -2.334 H32 A1JLD 66 
A1JLD H35 H28 H 0 1 N N N N N N 17.325 29.626 3.655  -6.542 -2.928 -1.934 H35 A1JLD 67 
A1JLD H33 H29 H 0 1 N N N N N N 17.023 30.407 2.066  -5.332 -4.233 -1.910 H33 A1JLD 68 
A1JLD H34 H30 H 0 1 N N N N N N 15.966 29.065 2.623  -6.543 -4.118 -0.611 H34 A1JLD 69 
A1JLD H38 H31 H 0 1 N N N N N N 19.541 29.119 3.197  -4.535 -3.154 1.560  H38 A1JLD 70 
A1JLD H36 H32 H 0 1 N N N N N N 20.040 28.173 1.754  -4.299 -4.493 0.411  H36 A1JLD 71 
A1JLD H37 H33 H 0 1 N N N N N N 19.489 29.872 1.567  -3.116 -3.165 0.485  H37 A1JLD 72 
A1JLD H39 H34 H 0 1 N N N N N N 24.257 22.385 1.494  3.518  -1.810 2.536  H39 A1JLD 73 
A1JLD H40 H35 H 0 1 N N N N N N 26.091 21.125 2.526  5.758  -2.773 2.220  H40 A1JLD 74 
A1JLD H2  H36 H 0 1 N N N N N N 23.951 21.008 6.227  4.835  -3.541 -1.897 H2  A1JLD 75 
A1JLD H3  H37 H 0 1 N N N N N N 22.147 22.333 5.220  2.598  -2.578 -1.570 H3  A1JLD 76 
A1JLD H6  H38 H 0 1 N N N N N N 19.963 26.598 3.266  -1.841 -2.999 -0.525 H6  A1JLD 77 
A1JLD H5  H39 H 0 1 N N N N N N 19.026 25.159 3.794  -1.377 -1.891 -1.839 H5  A1JLD 78 
A1JLD H4  H40 H 0 1 N N N N N N 22.068 23.237 1.698  1.507  -0.893 1.346  H4  A1JLD 79 
# 
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 
A1JLD O4  S1  DOUB N N 1  
A1JLD C21 C20 SING N N 2  
A1JLD S1  O3  DOUB N N 3  
A1JLD S1  C11 SING N N 4  
A1JLD S1  N2  SING N N 5  
A1JLD C20 C11 DOUB Y N 6  
A1JLD C20 C19 SING Y N 7  
A1JLD C22 N2  SING N N 8  
A1JLD C22 C23 SING N N 9  
A1JLD C24 C25 SING N N 10 
A1JLD C24 C23 SING N N 11 
A1JLD C11 C12 SING Y N 12 
A1JLD N2  C10 SING N N 13 
A1JLD C19 C14 DOUB Y N 14 
A1JLD C25 C26 SING N N 15 
A1JLD C25 C28 SING N N 16 
A1JLD C23 C9  SING N N 17 
A1JLD C17 C15 SING N N 18 
A1JLD C26 C27 SING N N 19 
A1JLD C12 C13 DOUB Y N 20 
A1JLD C14 C13 SING Y N 21 
A1JLD C14 C15 SING N N 22 
A1JLD C10 C9  SING N N 23 
A1JLD C9  C27 SING N N 24 
A1JLD C9  C8  SING N N 25 
A1JLD C28 C30 SING N N 26 
A1JLD C28 C27 SING N N 27 
A1JLD C28 C29 SING N N 28 
A1JLD C15 C18 SING N N 29 
A1JLD C15 C16 SING N N 30 
A1JLD O2  C8  SING N N 31 
A1JLD O2  C7  SING N N 32 
A1JLD C31 C32 DOUB Y N 33 
A1JLD C31 C6  SING Y N 34 
A1JLD N1  C6  SING N N 35 
A1JLD N1  C7  SING N N 36 
A1JLD C32 C3  SING Y N 37 
A1JLD C6  C5  DOUB Y N 38 
A1JLD C7  O1  DOUB N N 39 
A1JLD C3  C2  SING N N 40 
A1JLD C3  C4  DOUB Y N 41 
A1JLD C5  C4  SING Y N 42 
A1JLD C2  C1  TRIP N N 43 
A1JLD C1  H1  SING N N 44 
A1JLD C10 H7  SING N N 45 
A1JLD C10 H8  SING N N 46 
A1JLD C12 H9  SING N N 47 
A1JLD C13 H10 SING N N 48 
A1JLD C16 H11 SING N N 49 
A1JLD C16 H12 SING N N 50 
A1JLD C16 H13 SING N N 51 
A1JLD C17 H15 SING N N 52 
A1JLD C17 H16 SING N N 53 
A1JLD C17 H14 SING N N 54 
A1JLD C18 H17 SING N N 55 
A1JLD C18 H18 SING N N 56 
A1JLD C18 H19 SING N N 57 
A1JLD C19 H20 SING N N 58 
A1JLD C21 H23 SING N N 59 
A1JLD C21 H21 SING N N 60 
A1JLD C21 H22 SING N N 61 
A1JLD C22 H25 SING N N 62 
A1JLD C22 H24 SING N N 63 
A1JLD C23 H26 SING N N 64 
A1JLD C24 H28 SING N N 65 
A1JLD C24 H27 SING N N 66 
A1JLD C25 H29 SING N N 67 
A1JLD C26 H30 SING N N 68 
A1JLD C26 H31 SING N N 69 
A1JLD C27 H32 SING N N 70 
A1JLD C29 H35 SING N N 71 
A1JLD C29 H33 SING N N 72 
A1JLD C29 H34 SING N N 73 
A1JLD C30 H38 SING N N 74 
A1JLD C30 H36 SING N N 75 
A1JLD C30 H37 SING N N 76 
A1JLD C31 H39 SING N N 77 
A1JLD C32 H40 SING N N 78 
A1JLD C4  H2  SING N N 79 
A1JLD C5  H3  SING N N 80 
A1JLD C8  H6  SING N N 81 
A1JLD C8  H5  SING N N 82 
A1JLD N1  H4  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 
A1JLD InChI            InChI                1.06  "InChI=1S/C32H40N2O4S/c1-8-22-9-12-26(13-10-22)33-29(35)38-20-32-19-34(18-25(32)16-24-17-28(32)31(24,6)7)39(36,37)27-14-11-23(15-21(27)2)30(3,4)5/h1,9-15,24-25,28H,16-20H2,2-7H3,(H,33,35)/t24-,25+,28+,32+/m0/s1" 
A1JLD InChIKey         InChI                1.06  SVVLXZSOWBLJBW-YUGNUMPCSA-N                                                                                                                                                                                         
A1JLD SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccc1[S](=O)(=O)N2C[C@H]3C[C@H]4C[C@H](C4(C)C)[C@@]3(COC(=O)Nc5ccc(cc5)C#C)C2)C(C)(C)C"                                                                                                                       
A1JLD SMILES           CACTVS               3.385 "Cc1cc(ccc1[S](=O)(=O)N2C[CH]3C[CH]4C[CH](C4(C)C)[C]3(COC(=O)Nc5ccc(cc5)C#C)C2)C(C)(C)C"                                                                                                                            
A1JLD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1S(=O)(=O)N2C[C@H]3C[C@H]4C[C@@H]([C@]3(C2)COC(=O)Nc5ccc(cc5)C#C)C4(C)C)C(C)(C)C"                                                                                                                         
A1JLD SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1S(=O)(=O)N2CC3CC4CC(C4(C)C)C3(C2)COC(=O)Nc5ccc(cc5)C#C)C(C)(C)C"                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1JLD 
_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        "[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butyl-2-methyl-phenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-ethynylphenyl)carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JLD "Create component" 2025-07-21 PDBE 
A1JLD "Initial release"  2025-12-10 RCSB 
# 
