data_A1JGL
# 
_chem_comp.id                                    A1JGL 
_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-methylphenyl)carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 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                     2025-06-12 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        524.715 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGL 
_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        9RIS 
_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 
A1JGL C1  C1  C 0 1 N N N N N N -25.925 34.703 -12.975 6.397  4.689  0.060  C1  A1JGL 1  
A1JGL C10 C2  C 0 1 Y N N N N N -18.822 32.597 -18.048 0.110  -2.878 -0.072 C10 A1JGL 2  
A1JGL C11 C3  C 0 1 Y N N N N N -19.979 32.465 -17.295 0.660  -2.914 1.196  C11 A1JGL 3  
A1JGL C12 C4  C 0 1 Y N N N N N -20.512 33.576 -16.666 2.033  -2.912 1.354  C12 A1JGL 4  
A1JGL C13 C5  C 0 1 Y N N N N N -19.913 34.830 -16.759 2.857  -2.874 0.244  C13 A1JGL 5  
A1JGL C14 C6  C 0 1 N N N N N N -20.524 36.053 -16.067 4.354  -2.870 0.416  C14 A1JGL 6  
A1JGL C15 C7  C 0 1 N N N N N N -19.448 36.973 -15.492 4.785  -4.141 1.152  C15 A1JGL 7  
A1JGL C16 C8  C 0 1 N N N N N N -21.349 36.825 -17.091 5.025  -2.825 -0.959 C16 A1JGL 8  
A1JGL C17 C9  C 0 1 N N N N N N -21.452 35.689 -14.911 4.771  -1.643 1.228  C17 A1JGL 9  
A1JGL C18 C10 C 0 1 Y N N N N N -18.756 34.928 -17.530 2.306  -2.838 -1.024 C18 A1JGL 10 
A1JGL C19 C11 C 0 1 Y N N N N N -18.205 33.832 -18.171 0.933  -2.839 -1.182 C19 A1JGL 11 
A1JGL C2  C12 C 0 1 Y N N N N N -24.936 33.739 -13.588 5.134  3.883  -0.096 C2  A1JGL 12 
A1JGL C20 C13 C 0 1 N N N N N N -19.408 28.805 -18.754 -2.267 -0.451 -1.468 C20 A1JGL 13 
A1JGL C21 C14 C 0 1 N N S N N N -19.466 27.658 -17.745 -3.311 0.628  -1.076 C21 A1JGL 14 
A1JGL C22 C15 C 0 1 N N N N N N -18.924 26.391 -18.389 -4.700 -0.010 -1.186 C22 A1JGL 15 
A1JGL C23 C16 C 0 1 N N R N N N -17.846 25.700 -17.580 -5.652 0.644  -0.176 C23 A1JGL 16 
A1JGL C24 C17 C 0 1 N N N N N N -16.783 26.741 -17.123 -5.285 0.242  1.266  C24 A1JGL 17 
A1JGL C25 C18 C 0 1 N N R N N N -17.780 27.080 -15.971 -4.208 1.336  1.164  C25 A1JGL 18 
A1JGL C26 C19 C 0 1 N N N N N N -18.226 25.586 -16.074 -5.185 2.059  0.212  C26 A1JGL 19 
A1JGL C27 C20 C 0 1 N N N N N N -19.666 25.203 -15.762 -4.496 2.819  -0.923 C27 A1JGL 20 
A1JGL C28 C21 C 0 1 N N N N N N -17.314 24.626 -15.319 -6.250 2.889  0.931  C28 A1JGL 21 
A1JGL C29 C22 C 0 1 Y N N N N N -24.082 32.554 -15.508 3.038  3.126  0.781  C29 A1JGL 22 
A1JGL C3  C23 C 0 1 Y N N N N N -23.944 33.144 -12.824 4.917  3.158  -1.254 C3  A1JGL 23 
A1JGL C30 C24 C 0 1 Y N N N N N -24.988 33.427 -14.933 4.197  3.864  0.921  C30 A1JGL 24 
A1JGL C4  C25 C 0 1 Y N N N N N -23.029 32.264 -13.379 3.760  2.418  -1.400 C4  A1JGL 25 
A1JGL C5  C26 C 0 1 Y N N N N N -23.093 31.965 -14.734 2.814  2.402  -0.383 C5  A1JGL 26 
A1JGL C6  C27 C 0 1 N N N N N N -21.317 30.214 -14.793 0.486  2.099  0.005  C6  A1JGL 27 
A1JGL C7  C28 C 0 1 N N N N N N -19.794 28.460 -15.348 -1.824 1.872  0.558  C7  A1JGL 28 
A1JGL C8  C29 C 0 1 N N S N N N -18.795 28.123 -16.445 -2.963 0.860  0.415  C8  A1JGL 29 
A1JGL C9  C30 C 0 1 N N N N N N -18.081 29.430 -16.815 -2.539 -0.533 0.908  C9  A1JGL 30 
A1JGL N1  N1  N 0 1 N N N N N N -22.189 31.082 -15.366 1.641  1.653  -0.528 N1  A1JGL 31 
A1JGL N2  N2  N 0 1 N N N N N N -18.778 29.924 -18.023 -2.143 -1.310 -0.277 N2  A1JGL 32 
A1JGL O1  O1  O 0 1 N N N N N N -21.115 30.091 -13.606 0.441  3.196  0.525  O1  A1JGL 33 
A1JGL O2  O2  O 0 1 N N N N N N -20.690 29.518 -15.769 -0.617 1.327  -0.037 O2  A1JGL 34 
A1JGL O3  O3  O 0 1 N N N N N N -18.753 31.125 -20.164 -1.891 -3.393 -1.577 O3  A1JGL 35 
A1JGL O4  O4  O 0 1 N N N N N N -16.750 31.152 -18.706 -2.176 -3.477 0.904  O4  A1JGL 36 
A1JGL S1  S1  S 0 1 N N N N N N -18.169 31.177 -18.861 -1.640 -2.888 -0.273 S1  A1JGL 37 
A1JGL H3  H1  H 0 1 N N N N N N -26.804 34.148 -12.616 6.235  5.696  -0.323 H3  A1JGL 38 
A1JGL H1  H2  H 0 1 N N N N N N -25.452 35.226 -12.131 6.667  4.741  1.115  H1  A1JGL 39 
A1JGL H2  H3  H 0 1 N N N N N N -26.239 35.437 -13.732 7.204  4.213  -0.498 H2  A1JGL 40 
A1JGL H11 H4  H 0 1 N N N N N N -20.460 31.503 -17.200 0.017  -2.944 2.063  H11 A1JGL 41 
A1JGL H12 H5  H 0 1 N N N N N N -21.417 33.468 -16.087 2.463  -2.940 2.344  H12 A1JGL 42 
A1JGL H14 H6  H 0 1 N N N N N N -18.850 36.421 -14.752 4.488  -5.015 0.573  H14 A1JGL 43 
A1JGL H15 H7  H 0 1 N N N N N N -18.794 37.324 -16.304 5.868  -4.138 1.276  H15 A1JGL 44 
A1JGL H13 H8  H 0 1 N N N N N N -19.926 37.837 -15.006 4.307  -4.173 2.131  H13 A1JGL 45 
A1JGL H16 H9  H 0 1 N N N N N N -21.796 37.708 -16.612 4.718  -1.920 -1.483 H16 A1JGL 46 
A1JGL H17 H10 H 0 1 N N N N N N -20.699 37.147 -17.918 6.108  -2.822 -0.834 H17 A1JGL 47 
A1JGL H18 H11 H 0 1 N N N N N N -22.147 36.177 -17.483 4.727  -3.699 -1.538 H18 A1JGL 48 
A1JGL H20 H12 H 0 1 N N N N N N -20.889 35.129 -14.150 4.293  -1.676 2.207  H20 A1JGL 49 
A1JGL H21 H13 H 0 1 N N N N N N -21.858 36.608 -14.464 5.854  -1.641 1.353  H21 A1JGL 50 
A1JGL H19 H14 H 0 1 N N N N N N -22.279 35.068 -15.286 4.464  -0.738 0.704  H19 A1JGL 51 
A1JGL H22 H15 H 0 1 N N N N N N -18.274 35.889 -17.630 2.949  -2.808 -1.891 H22 A1JGL 52 
A1JGL H23 H16 H 0 1 N N N N N N -17.306 33.938 -18.760 0.503  -2.811 -2.172 H23 A1JGL 53 
A1JGL H24 H17 H 0 1 N N N N N N -20.420 29.080 -19.085 -2.624 -1.032 -2.319 H24 A1JGL 54 
A1JGL H25 H18 H 0 1 N N N N N N -18.801 28.522 -19.627 -1.310 0.015  -1.701 H25 A1JGL 55 
A1JGL H26 H19 H 0 1 N N N N N N -20.527 27.480 -17.516 -3.217 1.536  -1.671 H26 A1JGL 56 
A1JGL H27 H20 H 0 1 N N N N N N -19.759 25.688 -18.524 -5.086 0.134  -2.195 H27 A1JGL 57 
A1JGL H28 H21 H 0 1 N N N N N N -18.504 26.655 -19.371 -4.626 -1.077 -0.976 H28 A1JGL 58 
A1JGL H29 H22 H 0 1 N N N N N N -17.434 24.782 -18.024 -6.707 0.542  -0.431 H29 A1JGL 59 
A1JGL H31 H23 H 0 1 N N N N N N -15.823 26.314 -16.797 -6.065 0.456  1.997  H31 A1JGL 60 
A1JGL H30 H24 H 0 1 N N N N N N -16.597 27.560 -17.834 -4.882 -0.767 1.354  H30 A1JGL 61 
A1JGL H32 H25 H 0 1 N N N N N N -17.288 27.330 -15.019 -4.001 1.862  2.095  H32 A1JGL 62 
A1JGL H34 H26 H 0 1 N N N N N N -19.806 25.156 -14.672 -4.819 2.411  -1.881 H34 A1JGL 63 
A1JGL H35 H27 H 0 1 N N N N N N -20.346 25.956 -16.187 -4.762 3.874  -0.869 H35 A1JGL 64 
A1JGL H33 H28 H 0 1 N N N N N N -19.887 24.220 -16.202 -3.415 2.711  -0.829 H33 A1JGL 65 
A1JGL H38 H29 H 0 1 N N N N N N -17.622 24.580 -14.264 -6.789 2.256  1.636  H38 A1JGL 66 
A1JGL H36 H30 H 0 1 N N N N N N -17.387 23.623 -15.766 -5.772 3.707  1.469  H36 A1JGL 67 
A1JGL H37 H31 H 0 1 N N N N N N -16.275 24.981 -15.383 -6.949 3.295  0.200  H37 A1JGL 68 
A1JGL H39 H32 H 0 1 N N N N N N -24.145 32.330 -16.563 2.307  3.112  1.575  H39 A1JGL 69 
A1JGL H4  H33 H 0 1 N N N N N N -23.883 33.372 -11.770 5.653  3.171  -2.044 H4  A1JGL 70 
A1JGL H40 H34 H 0 1 N N N N N N -25.753 33.875 -15.549 4.372  4.428  1.825  H40 A1JGL 71 
A1JGL H5  H35 H 0 1 N N N N N N -22.268 31.812 -12.760 3.590  1.853  -2.305 H5  A1JGL 72 
A1JGL H8  H36 H 0 1 N N N N N N -20.384 27.562 -15.110 -2.094 2.797  0.049  H8  A1JGL 73 
A1JGL H7  H37 H 0 1 N N N N N N -19.247 28.787 -14.451 -1.650 2.075  1.614  H7  A1JGL 74 
A1JGL H9  H38 H 0 1 N N N N N N -17.019 29.241 -17.032 -1.696 -0.444 1.592  H9  A1JGL 75 
A1JGL H10 H39 H 0 1 N N N N N N -18.164 30.160 -15.996 -3.376 -1.019 1.410  H10 A1JGL 76 
A1JGL H6  H40 H 0 1 N N N N N N -22.192 31.099 -16.366 1.659  0.813  -1.013 H6  A1JGL 77 
# 
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 
A1JGL O3  S1  DOUB N N 1  
A1JGL S1  O4  DOUB N N 2  
A1JGL S1  C10 SING N N 3  
A1JGL S1  N2  SING N N 4  
A1JGL C20 N2  SING N N 5  
A1JGL C20 C21 SING N N 6  
A1JGL C22 C21 SING N N 7  
A1JGL C22 C23 SING N N 8  
A1JGL C19 C10 DOUB Y N 9  
A1JGL C19 C18 SING Y N 10 
A1JGL C10 C11 SING Y N 11 
A1JGL N2  C9  SING N N 12 
A1JGL C21 C8  SING N N 13 
A1JGL C23 C24 SING N N 14 
A1JGL C23 C26 SING N N 15 
A1JGL C18 C13 DOUB Y N 16 
A1JGL C11 C12 DOUB Y N 17 
A1JGL C24 C25 SING N N 18 
A1JGL C16 C14 SING N N 19 
A1JGL C9  C8  SING N N 20 
A1JGL C13 C12 SING Y N 21 
A1JGL C13 C14 SING N N 22 
A1JGL C8  C25 SING N N 23 
A1JGL C8  C7  SING N N 24 
A1JGL C26 C25 SING N N 25 
A1JGL C26 C27 SING N N 26 
A1JGL C26 C28 SING N N 27 
A1JGL C14 C15 SING N N 28 
A1JGL C14 C17 SING N N 29 
A1JGL O2  C7  SING N N 30 
A1JGL O2  C6  SING N N 31 
A1JGL C29 C30 DOUB Y N 32 
A1JGL C29 C5  SING Y N 33 
A1JGL N1  C6  SING N N 34 
A1JGL N1  C5  SING N N 35 
A1JGL C30 C2  SING Y N 36 
A1JGL C6  O1  DOUB N N 37 
A1JGL C5  C4  DOUB Y N 38 
A1JGL C2  C1  SING N N 39 
A1JGL C2  C3  DOUB Y N 40 
A1JGL C4  C3  SING Y N 41 
A1JGL C1  H3  SING N N 42 
A1JGL C1  H1  SING N N 43 
A1JGL C1  H2  SING N N 44 
A1JGL C11 H11 SING N N 45 
A1JGL C12 H12 SING N N 46 
A1JGL C15 H14 SING N N 47 
A1JGL C15 H15 SING N N 48 
A1JGL C15 H13 SING N N 49 
A1JGL C16 H16 SING N N 50 
A1JGL C16 H17 SING N N 51 
A1JGL C16 H18 SING N N 52 
A1JGL C17 H20 SING N N 53 
A1JGL C17 H21 SING N N 54 
A1JGL C17 H19 SING N N 55 
A1JGL C18 H22 SING N N 56 
A1JGL C19 H23 SING N N 57 
A1JGL C20 H24 SING N N 58 
A1JGL C20 H25 SING N N 59 
A1JGL C21 H26 SING N N 60 
A1JGL C22 H27 SING N N 61 
A1JGL C22 H28 SING N N 62 
A1JGL C23 H29 SING N N 63 
A1JGL C24 H31 SING N N 64 
A1JGL C24 H30 SING N N 65 
A1JGL C25 H32 SING N N 66 
A1JGL C27 H34 SING N N 67 
A1JGL C27 H35 SING N N 68 
A1JGL C27 H33 SING N N 69 
A1JGL C28 H38 SING N N 70 
A1JGL C28 H36 SING N N 71 
A1JGL C28 H37 SING N N 72 
A1JGL C29 H39 SING N N 73 
A1JGL C3  H4  SING N N 74 
A1JGL C30 H40 SING N N 75 
A1JGL C4  H5  SING N N 76 
A1JGL C7  H8  SING N N 77 
A1JGL C7  H7  SING N N 78 
A1JGL C9  H9  SING N N 79 
A1JGL C9  H10 SING N N 80 
A1JGL N1  H6  SING N N 81 
# 
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 
A1JGL InChI            InChI                1.06  "InChI=1S/C30H40N2O4S/c1-20-7-11-24(12-8-20)31-27(33)36-19-30-18-32(17-23(30)15-22-16-26(30)29(22,5)6)37(34,35)25-13-9-21(10-14-25)28(2,3)4/h7-14,22-23,26H,15-19H2,1-6H3,(H,31,33)/t22-,23+,26+,30+/m0/s1" 
A1JGL InChIKey         InChI                1.06  WZIVXKXJEWHYHH-RCLWPAGBSA-N                                                                                                                                                                                 
A1JGL SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(NC(=O)OC[C@]23CN(C[C@H]2C[C@H]4C[C@@H]3C4(C)C)[S](=O)(=O)c5ccc(cc5)C(C)(C)C)cc1"                                                                                                                    
A1JGL SMILES           CACTVS               3.385 "Cc1ccc(NC(=O)OC[C]23CN(C[CH]2C[CH]4C[CH]3C4(C)C)[S](=O)(=O)c5ccc(cc5)C(C)(C)C)cc1"                                                                                                                         
A1JGL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)NC(=O)OC[C@]23CN(C[C@H]2C[C@H]4C[C@@H]3C4(C)C)S(=O)(=O)c5ccc(cc5)C(C)(C)C"                                                                                                                      
A1JGL SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)NC(=O)OCC23CN(CC2CC4CC3C4(C)C)S(=O)(=O)c5ccc(cc5)C(C)(C)C"                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1JGL 
_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-methylphenyl)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 
A1JGL "Create component" 2025-06-12 PDBE 
A1JGL "Initial release"  2025-10-01 RCSB 
# 
