data_A1JLE
# 
_chem_comp.id                                    A1JLE 
_chem_comp.name                                  "[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)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                               "C31 H38 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                        534.709 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JLE 
_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        9S1U 
_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 
A1JLE C1  C1  C 0 1 N N N N N N -26.561 19.906 -5.523 -9.889  2.962  0.313  C1  A1JLE 1  
A1JLE C10 C2  C 0 1 N N N N N N -17.766 25.505 -1.314 0.751   -1.282 0.974  C10 A1JLE 2  
A1JLE C11 C3  C 0 1 Y N N N N N -18.441 22.430 0.021  2.799   1.651  0.138  C11 A1JLE 3  
A1JLE C12 C4  C 0 1 Y N N N N N -19.658 22.575 -0.621 3.409   1.963  -1.063 C12 A1JLE 4  
A1JLE C13 C5  C 0 1 Y N N N N N -20.219 21.486 -1.260 4.774   2.178  -1.110 C13 A1JLE 5  
A1JLE C14 C6  C 0 1 Y N N N N N -19.587 20.246 -1.292 5.529   2.079  0.043  C14 A1JLE 6  
A1JLE C15 C7  C 0 1 N N N N N N -20.241 19.039 -1.974 7.017   2.313  -0.009 C15 A1JLE 7  
A1JLE C16 C8  C 0 1 N N N N N N -21.344 19.420 -2.968 7.660   1.300  -0.959 C16 A1JLE 8  
A1JLE C17 C9  C 0 1 N N N N N N -20.870 18.199 -0.868 7.293   3.731  -0.512 C17 A1JLE 9  
A1JLE C18 C10 C 0 1 N N N N N N -19.216 18.196 -2.734 7.609   2.145  1.393  C18 A1JLE 10 
A1JLE C19 C11 C 0 1 Y N N N N N -18.366 20.137 -0.626 4.920   1.767  1.244  C19 A1JLE 11 
A1JLE C2  C12 C 0 1 N N N N N N -25.754 20.571 -4.990 -8.784  2.585  0.185  C2  A1JLE 12 
A1JLE C20 C13 C 0 1 Y N N N N N -17.783 21.212 0.020  3.554   1.559  1.293  C20 A1JLE 13 
A1JLE C21 C14 C 0 1 N N N N N N -19.239 26.086 0.569  0.605   -0.869 -1.380 C21 A1JLE 14 
A1JLE C22 C15 C 0 1 N N S N N N -19.100 27.312 -0.338 0.394   -2.382 -1.136 C22 A1JLE 15 
A1JLE C23 C16 C 0 1 N N N N N N -18.337 28.439 0.355  1.758   -3.067 -1.267 C23 A1JLE 16 
A1JLE C24 C17 C 0 1 N N R N N N -17.340 29.160 -0.536 1.800   -4.320 -0.382 C24 A1JLE 17 
A1JLE C25 C18 C 0 1 N N N N N N -16.349 28.120 -1.130 1.829   -3.936 1.111  C25 A1JLE 18 
A1JLE C26 C19 C 0 1 N N R N N N -17.463 27.848 -2.189 0.308   -3.763 0.966  C26 A1JLE 19 
A1JLE C27 C20 C 0 1 N N N N N N -17.867 29.351 -1.991 0.391   -4.890 -0.131 C27 A1JLE 20 
A1JLE C28 C21 C 0 1 N N N N N N -19.309 29.828 -2.143 -0.586  -4.699 -1.292 C28 A1JLE 21 
A1JLE C29 C22 C 0 1 N N N N N N -17.009 30.290 -2.831 0.381   -6.311 0.437  C29 A1JLE 22 
A1JLE C3  C23 C 0 1 Y N N N N N -24.799 21.440 -4.344 -7.437  2.124  0.030  C3  A1JLE 23 
A1JLE C30 C24 C 0 1 Y N N N N N -22.766 22.727 -4.445 -5.394  2.065  -1.232 C30 A1JLE 24 
A1JLE C31 C25 C 0 1 Y N N N N N -23.682 21.892 -5.041 -6.691  2.509  -1.085 C31 A1JLE 25 
A1JLE C4  C26 C 0 1 Y N N N N N -24.971 21.846 -3.025 -6.865  1.295  0.997  C4  A1JLE 26 
A1JLE C5  C27 C 0 1 Y N N N N N -24.061 22.682 -2.415 -5.569  0.854  0.844  C5  A1JLE 27 
A1JLE C6  C28 C 0 1 Y N N N N N -22.944 23.124 -3.122 -4.830  1.235  -0.270 C6  A1JLE 28 
A1JLE C7  C29 C 0 1 N N N N N N -21.107 24.777 -3.146 -3.165  -0.439 0.021  C7  A1JLE 29 
A1JLE C8  C30 C 0 1 N N N N N N -19.535 26.508 -2.733 -1.574  -2.160 0.470  C8  A1JLE 30 
A1JLE C9  C31 C 0 1 N N S N N N -18.482 26.822 -1.669 -0.072  -2.422 0.340  C9  A1JLE 31 
A1JLE N1  N1  N 0 1 N N N N N N -22.008 23.987 -2.516 -3.514  0.785  -0.421 N1  A1JLE 32 
A1JLE N2  N2  N 0 1 N N N N N N -18.377 25.052 -0.043 0.808   -0.238 -0.068 N2  A1JLE 33 
A1JLE O1  O1  O 0 1 N N N N N N -20.889 24.799 -4.334 -4.012  -1.191 0.461  O1  A1JLE 34 
A1JLE O2  O2  O 0 1 N N N N N N -20.487 25.539 -2.229 -1.877  -0.829 -0.023 O2  A1JLE 35 
A1JLE O3  O3  O 0 1 N N N N N N -16.331 23.811 0.660  0.660   1.630  1.538  O3  A1JLE 36 
A1JLE O4  O4  O 0 1 N N N N N N -18.313 23.912 2.141  0.507   2.059  -0.920 O4  A1JLE 37 
A1JLE S1  S1  S 0 1 N N N N N N -17.750 23.830 0.831  1.060   1.377  0.198  S1  A1JLE 38 
A1JLE H1  H1  H 0 1 N N N N N N -27.290 19.305 -6.004 -10.876 3.300  0.427  H1  A1JLE 39 
A1JLE H8  H2  H 0 1 N N N N N N -17.924 24.757 -2.105 0.250   -0.902 1.865  H8  A1JLE 40 
A1JLE H7  H3  H 0 1 N N N N N N -16.688 25.677 -1.182 1.755   -1.627 1.221  H7  A1JLE 41 
A1JLE H9  H4  H 0 1 N N N N N N -20.164 23.529 -0.623 2.819   2.040  -1.964 H9  A1JLE 42 
A1JLE H10 H5  H 0 1 N N N N N N -21.175 21.600 -1.749 5.250   2.421  -2.049 H10 A1JLE 43 
A1JLE H12 H6  H 0 1 N N N N N N -22.104 20.030 -2.457 7.238   1.420  -1.957 H12 A1JLE 44 
A1JLE H13 H7  H 0 1 N N N N N N -20.907 19.997 -3.797 8.736   1.469  -0.996 H13 A1JLE 45 
A1JLE H11 H8  H 0 1 N N N N N N -21.812 18.507 -3.364 7.463   0.290  -0.600 H11 A1JLE 46 
A1JLE H14 H9  H 0 1 N N N N N N -20.097 17.912 -0.140 6.836   4.452  0.165  H14 A1JLE 47 
A1JLE H15 H10 H 0 1 N N N N N N -21.651 18.785 -0.362 8.370   3.900  -0.549 H15 A1JLE 48 
A1JLE H16 H11 H 0 1 N N N N N N -21.316 17.293 -1.304 6.872   3.851  -1.510 H16 A1JLE 49 
A1JLE H19 H12 H 0 1 N N N N N N -18.405 17.901 -2.052 7.412   1.134  1.751  H19 A1JLE 50 
A1JLE H17 H13 H 0 1 N N N N N N -19.705 17.295 -3.132 8.685   2.313  1.355  H17 A1JLE 51 
A1JLE H18 H14 H 0 1 N N N N N N -18.801 18.785 -3.565 7.151   2.866  2.069  H18 A1JLE 52 
A1JLE H20 H15 H 0 1 N N N N N N -17.860 19.183 -0.615 5.510   1.691  2.145  H20 A1JLE 53 
A1JLE H21 H16 H 0 1 N N N N N N -16.830 21.103 0.516  3.078   1.315  2.231  H21 A1JLE 54 
A1JLE H23 H17 H 0 1 N N N N N N -18.897 26.319 1.588  1.483   -0.713 -2.006 H23 A1JLE 55 
A1JLE H22 H18 H 0 1 N N N N N N -20.285 25.747 0.602  -0.275  -0.445 -1.864 H22 A1JLE 56 
A1JLE H24 H19 H 0 1 N N N N N N -20.113 27.680 -0.559 -0.342  -2.808 -1.817 H24 A1JLE 57 
A1JLE H26 H20 H 0 1 N N N N N N -17.790 28.011 1.208  1.921   -3.352 -2.306 H26 A1JLE 58 
A1JLE H25 H21 H 0 1 N N N N N N -19.068 29.176 0.721  2.541   -2.378 -0.953 H25 A1JLE 59 
A1JLE H27 H22 H 0 1 N N N N N N -16.868 30.050 -0.095 2.547   -5.053 -0.686 H27 A1JLE 60 
A1JLE H28 H23 H 0 1 N N N N N N -16.114 27.271 -0.472 2.120   -4.753 1.771  H28 A1JLE 61 
A1JLE H29 H24 H 0 1 N N N N N N -15.416 28.542 -1.532 2.363   -3.009 1.318  H29 A1JLE 62 
A1JLE H30 H25 H 0 1 N N N N N N -17.074 27.625 -3.193 -0.283  -4.022 1.844  H30 A1JLE 63 
A1JLE H32 H26 H 0 1 N N N N N N -19.974 29.180 -1.553 -0.073  -4.214 -2.123 H32 A1JLE 64 
A1JLE H33 H27 H 0 1 N N N N N N -19.392 30.864 -1.783 -0.962  -5.670 -1.614 H33 A1JLE 65 
A1JLE H31 H28 H 0 1 N N N N N N -19.600 29.784 -3.203 -1.420  -4.077 -0.967 H31 A1JLE 66 
A1JLE H36 H29 H 0 1 N N N N N N -17.327 31.329 -2.661 -0.541  -6.472 0.996  H36 A1JLE 67 
A1JLE H34 H30 H 0 1 N N N N N N -15.953 30.178 -2.543 0.442   -7.029 -0.380 H34 A1JLE 68 
A1JLE H35 H31 H 0 1 N N N N N N -17.127 30.041 -3.896 1.236   -6.443 1.101  H35 A1JLE 69 
A1JLE H37 H32 H 0 1 N N N N N N -21.909 23.075 -5.003 -4.816  2.362  -2.094 H37 A1JLE 70 
A1JLE H38 H33 H 0 1 N N N N N N -23.533 21.582 -6.065 -7.129  3.153  -1.833 H38 A1JLE 71 
A1JLE H2  H34 H 0 1 N N N N N N -25.831 21.501 -2.470 -7.438  1.000  1.863  H2  A1JLE 72 
A1JLE H3  H35 H 0 1 N N N N N N -24.213 22.994 -1.392 -5.126  0.213  1.592  H3  A1JLE 73 
A1JLE H5  H36 H 0 1 N N N N N N -19.038 26.098 -3.625 -2.124  -2.898 -0.114 H5  A1JLE 74 
A1JLE H6  H37 H 0 1 N N N N N N -20.066 27.433 -3.001 -1.866  -2.234 1.518  H6  A1JLE 75 
A1JLE H4  H38 H 0 1 N N N N N N -22.010 24.019 -1.517 -2.853  1.355  -0.845 H4  A1JLE 76 
# 
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 
A1JLE C1  C2  TRIP N N 1  
A1JLE C31 C30 DOUB Y N 2  
A1JLE C31 C3  SING Y N 3  
A1JLE C2  C3  SING N N 4  
A1JLE C30 C6  SING Y N 5  
A1JLE C3  C4  DOUB Y N 6  
A1JLE O1  C7  DOUB N N 7  
A1JLE C7  N1  SING N N 8  
A1JLE C7  O2  SING N N 9  
A1JLE C6  N1  SING N N 10 
A1JLE C6  C5  DOUB Y N 11 
A1JLE C4  C5  SING Y N 12 
A1JLE C16 C15 SING N N 13 
A1JLE C29 C27 SING N N 14 
A1JLE C18 C15 SING N N 15 
A1JLE C8  O2  SING N N 16 
A1JLE C8  C9  SING N N 17 
A1JLE C26 C27 SING N N 18 
A1JLE C26 C9  SING N N 19 
A1JLE C26 C25 SING N N 20 
A1JLE C28 C27 SING N N 21 
A1JLE C27 C24 SING N N 22 
A1JLE C15 C14 SING N N 23 
A1JLE C15 C17 SING N N 24 
A1JLE C9  C10 SING N N 25 
A1JLE C9  C22 SING N N 26 
A1JLE C10 N2  SING N N 27 
A1JLE C14 C13 DOUB Y N 28 
A1JLE C14 C19 SING Y N 29 
A1JLE C13 C12 SING Y N 30 
A1JLE C25 C24 SING N N 31 
A1JLE C19 C20 DOUB Y N 32 
A1JLE C12 C11 DOUB Y N 33 
A1JLE C24 C23 SING N N 34 
A1JLE C22 C23 SING N N 35 
A1JLE C22 C21 SING N N 36 
A1JLE N2  C21 SING N N 37 
A1JLE N2  S1  SING N N 38 
A1JLE C20 C11 SING Y N 39 
A1JLE C11 S1  SING N N 40 
A1JLE O3  S1  DOUB N N 41 
A1JLE S1  O4  DOUB N N 42 
A1JLE C1  H1  SING N N 43 
A1JLE C10 H8  SING N N 44 
A1JLE C10 H7  SING N N 45 
A1JLE C12 H9  SING N N 46 
A1JLE C13 H10 SING N N 47 
A1JLE C16 H12 SING N N 48 
A1JLE C16 H13 SING N N 49 
A1JLE C16 H11 SING N N 50 
A1JLE C17 H14 SING N N 51 
A1JLE C17 H15 SING N N 52 
A1JLE C17 H16 SING N N 53 
A1JLE C18 H19 SING N N 54 
A1JLE C18 H17 SING N N 55 
A1JLE C18 H18 SING N N 56 
A1JLE C19 H20 SING N N 57 
A1JLE C20 H21 SING N N 58 
A1JLE C21 H23 SING N N 59 
A1JLE C21 H22 SING N N 60 
A1JLE C22 H24 SING N N 61 
A1JLE C23 H26 SING N N 62 
A1JLE C23 H25 SING N N 63 
A1JLE C24 H27 SING N N 64 
A1JLE C25 H28 SING N N 65 
A1JLE C25 H29 SING N N 66 
A1JLE C26 H30 SING N N 67 
A1JLE C28 H32 SING N N 68 
A1JLE C28 H33 SING N N 69 
A1JLE C28 H31 SING N N 70 
A1JLE C29 H36 SING N N 71 
A1JLE C29 H34 SING N N 72 
A1JLE C29 H35 SING N N 73 
A1JLE C30 H37 SING N N 74 
A1JLE C31 H38 SING N N 75 
A1JLE C4  H2  SING N N 76 
A1JLE C5  H3  SING N N 77 
A1JLE C8  H5  SING N N 78 
A1JLE C8  H6  SING N N 79 
A1JLE N1  H4  SING N N 80 
# 
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 
A1JLE InChI            InChI                1.06  "InChI=1S/C31H38N2O4S/c1-7-21-8-12-25(13-9-21)32-28(34)37-20-31-19-33(18-24(31)16-23-17-27(31)30(23,5)6)38(35,36)26-14-10-22(11-15-26)29(2,3)4/h1,8-15,23-24,27H,16-20H2,2-6H3,(H,32,34)/t23-,24+,27+,31+/m0/s1" 
A1JLE InChIKey         InChI                1.06  LPVXGYZMYNYSRZ-GGWKSQAJSA-N                                                                                                                                                                                      
A1JLE SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1ccc(cc1)[S](=O)(=O)N2C[C@H]3C[C@H]4C[C@H](C4(C)C)[C@@]3(COC(=O)Nc5ccc(cc5)C#C)C2"                                                                                                                     
A1JLE SMILES           CACTVS               3.385 "CC(C)(C)c1ccc(cc1)[S](=O)(=O)N2C[CH]3C[CH]4C[CH](C4(C)C)[C]3(COC(=O)Nc5ccc(cc5)C#C)C2"                                                                                                                          
A1JLE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1([C@H]2C[C@@H]3CN(C[C@@]3([C@@H]1C2)COC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C)C"                                                                                                                     
A1JLE SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C2CC3CN(CC3(C1C2)COC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C)C"                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1JLE 
_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}-butylphenyl)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 
A1JLE "Create component" 2025-07-21 PDBE 
A1JLE "Initial release"  2025-12-10 RCSB 
# 
