data_A1JLA
# 
_chem_comp.id                                    A1JLA 
_chem_comp.name                                  "2-[4-[[(1~{R},2~{S},6~{S},8~{R})-2-[(4-ethynylphenyl)carbamoyloxymethyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]-3-methyl-phenyl]-2-methyl-propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H38 N2 O6 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                        578.719 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JLA 
_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        9S1X 
_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 
A1JLA C1  C1  C 0 1 N N N N N N 26.952 19.305 5.580  6.539  -5.920 -0.176 C1  A1JLA 1  
A1JLA C10 C2  C 0 1 N N N N N N 18.028 24.551 1.430  -2.897 0.649  -0.912 C10 A1JLA 2  
A1JLA C11 C3  C 0 1 Y N N N N N 18.751 21.416 0.067  -0.155 2.787  0.047  C11 A1JLA 3  
A1JLA C12 C4  C 0 1 Y N N N N N 19.641 21.651 1.111  0.314  3.456  -1.069 C12 A1JLA 4  
A1JLA C13 C5  C 0 1 Y N N N N N 20.318 20.588 1.677  1.659  3.415  -1.385 C13 A1JLA 5  
A1JLA C14 C6  C 0 1 Y N N N N N 20.106 19.274 1.273  2.535  2.705  -0.586 C14 A1JLA 6  
A1JLA C15 C7  C 0 1 N N N N N N 20.871 18.106 1.916  4.002  2.660  -0.931 C15 A1JLA 7  
A1JLA C16 C8  C 0 1 N N N N N N 22.014 17.678 0.979  4.426  1.209  -1.163 C16 A1JLA 8  
A1JLA C17 C9  C 0 1 N N N N N N 21.474 18.501 3.287  4.252  3.475  -2.201 C17 A1JLA 9  
A1JLA C18 C10 C 0 1 N N N N N N 19.948 16.883 2.095  4.803  3.242  0.205  C18 A1JLA 10 
A1JLA C19 C11 C 0 1 Y N N N N N 19.221 19.066 0.206  2.067  2.037  0.530  C19 A1JLA 11 
A1JLA C2  C12 C 0 1 N N N N N N 26.192 19.997 5.019  5.586  -5.249 -0.033 C2  A1JLA 12 
A1JLA C20 C13 C 0 1 Y N N N N N 18.544 20.110 -0.425 0.722  2.078  0.846  C20 A1JLA 13 
A1JLA C21 C14 C 0 1 N N N N N N 17.573 19.821 -1.565 0.211  1.349  2.062  C21 A1JLA 14 
A1JLA C22 C15 C 0 1 N N N N N N 19.506 25.041 -0.486 -2.618 0.352  1.446  C22 A1JLA 15 
A1JLA C23 C16 C 0 1 N N S N N N 19.418 26.296 0.395  -3.719 -0.634 0.974  C23 A1JLA 16 
A1JLA C24 C17 C 0 1 N N N N N N 18.786 27.430 -0.400 -5.072 0.064  1.150  C24 A1JLA 17 
A1JLA C25 C18 C 0 1 N N R N N N 17.678 28.159 0.337  -6.062 -0.452 0.097  C25 A1JLA 18 
A1JLA C26 C19 C 0 1 N N N N N N 16.650 27.141 0.895  -5.681 0.052  -1.309 C26 A1JLA 19 
A1JLA C27 C20 C 0 1 N N R N N N 17.649 26.963 2.075  -4.663 -1.102 -1.309 C27 A1JLA 20 
A1JLA C28 C21 C 0 1 N N N N N N 18.070 28.450 1.814  -5.672 -1.852 -0.414 C28 A1JLA 21 
A1JLA C29 C22 C 0 1 N N N N N N 17.147 29.463 2.469  -6.784 -2.562 -1.187 C29 A1JLA 22 
A1JLA C3  C23 C 0 1 Y N N N N N 25.191 20.858 4.430  4.424  -4.431 0.142  C3  A1JLA 23 
A1JLA C30 C24 C 0 1 N N N N N N 19.499 28.941 2.011  -5.018 -2.739 0.647  C30 A1JLA 24 
A1JLA C31 C25 C 0 1 Y N N N N N 23.150 22.127 4.667  2.035  -4.206 0.227  C31 A1JLA 25 
A1JLA C32 C26 C 0 1 Y N N N N N 24.124 21.320 5.203  3.151  -4.996 0.058  C32 A1JLA 26 
A1JLA C4  C27 C 0 1 Y N N N N N 25.238 21.208 3.081  4.563  -3.066 0.401  C4  A1JLA 27 
A1JLA C5  C28 C 0 1 Y N N N N N 24.263 22.006 2.531  3.443  -2.281 0.569  C5  A1JLA 28 
A1JLA C6  C29 C 0 1 Y N N N N N 23.211 22.475 3.320  2.176  -2.846 0.480  C6  A1JLA 29 
A1JLA C7  C30 C 0 1 N N N N N N 21.333 24.108 3.325  -0.073 -2.296 -0.065 C7  A1JLA 30 
A1JLA C8  C31 C 0 1 N N N N N N 19.691 25.747 2.850  -2.298 -1.801 -0.771 C8  A1JLA 31 
A1JLA C9  C32 C 0 1 N N S N N N 18.699 25.910 1.709  -3.391 -0.757 -0.535 C9  A1JLA 32 
A1JLA N1  N1  N 0 1 N N N N N N 22.242 23.308 2.718  1.041  -2.047 0.651  N1  A1JLA 33 
A1JLA N2  N2  N 0 1 N N N N N N 18.591 24.063 0.142  -2.454 1.302  0.330  N2  A1JLA 34 
A1JLA O1  O1  O 0 1 N N N N N N 21.101 24.166 4.511  -0.121 -3.266 -0.795 O1  A1JLA 35 
A1JLA O2  O2  O 0 1 N N N N N N 20.732 24.852 2.383  -1.132 -1.471 0.029  O2  A1JLA 36 
A1JLA O3  O3  O 0 1 N N N N N N 18.349 22.920 -2.025 -1.942 3.194  1.830  O3  A1JLA 37 
A1JLA O4  O4  O 0 1 N N N N N N 16.551 22.745 -0.335 -2.499 3.598  -0.573 O4  A1JLA 38 
A1JLA O5  O5  O 0 1 N N N N N N 18.984 16.880 2.895  6.141  3.305  0.119  O5  A1JLA 39 
A1JLA O6  O6  O 0 1 N N N N N N 20.160 15.863 1.421  4.241  3.651  1.194  O6  A1JLA 40 
A1JLA S1  S1  S 0 1 N N N N N N 17.942 22.802 -0.658 -1.868 2.846  0.454  S1  A1JLA 41 
A1JLA H1  H1  H 0 1 N N N N N N 27.640 18.679 6.088  7.391  -6.521 -0.304 H1  A1JLA 42 
A1JLA H7  H2  H 0 1 N N N N N N 16.938 24.674 1.347  -2.062 0.574  -1.609 H7  A1JLA 43 
A1JLA H8  H3  H 0 1 N N N N N N 18.256 23.841 2.239  -3.708 1.219  -1.365 H8  A1JLA 44 
A1JLA H9  H4  H 0 1 N N N N N N 19.801 22.655 1.475  -0.371 4.010  -1.694 H9  A1JLA 45 
A1JLA H10 H5  H 0 1 N N N N N N 21.036 20.784 2.460  2.025  3.937  -2.257 H10 A1JLA 46 
A1JLA H13 H6  H 0 1 N N N N N N 22.567 16.842 1.432  3.847  0.788  -1.985 H13 A1JLA 47 
A1JLA H11 H7  H 0 1 N N N N N N 21.596 17.360 0.012  5.487  1.176  -1.413 H11 A1JLA 48 
A1JLA H12 H8  H 0 1 N N N N N N 22.696 18.526 0.822  4.248  0.628  -0.258 H12 A1JLA 49 
A1JLA H15 H9  H 0 1 N N N N N N 20.667 18.810 3.968  3.949  4.509  -2.035 H15 A1JLA 50 
A1JLA H16 H10 H 0 1 N N N N N N 22.006 17.639 3.716  5.312  3.442  -2.451 H16 A1JLA 51 
A1JLA H14 H11 H 0 1 N N N N N N 22.178 19.335 3.151  3.672  3.054  -3.023 H14 A1JLA 52 
A1JLA H17 H12 H 0 1 N N N N N N 19.057 18.057 -0.142 2.752  1.484  1.155  H17 A1JLA 53 
A1JLA H18 H13 H 0 1 N N N N N N 18.110 19.864 -2.524 0.005  0.310  1.803  H18 A1JLA 54 
A1JLA H19 H14 H 0 1 N N N N N N 17.140 18.819 -1.432 0.964  1.384  2.850  H19 A1JLA 55 
A1JLA H20 H15 H 0 1 N N N N N N 16.769 20.572 -1.561 -0.705 1.825  2.413  H20 A1JLA 56 
A1JLA H21 H16 H 0 1 N N N N N N 20.535 24.652 -0.502 -2.940 0.877  2.346  H21 A1JLA 57 
A1JLA H22 H17 H 0 1 N N N N N N 19.183 25.267 -1.513 -1.686 -0.181 1.630  H22 A1JLA 58 
A1JLA H23 H18 H 0 1 N N N N N N 20.444 26.596 0.654  -3.669 -1.593 1.489  H23 A1JLA 59 
A1JLA H25 H19 H 0 1 N N N N N N 18.367 27.011 -1.327 -5.460 -0.146 2.147  H25 A1JLA 60 
A1JLA H24 H20 H 0 1 N N N N N N 19.572 28.158 -0.649 -4.943 1.140  1.031  H24 A1JLA 61 
A1JLA H26 H21 H 0 1 N N N N N N 17.238 29.013 -0.199 -7.109 -0.317 0.369  H26 A1JLA 62 
A1JLA H28 H22 H 0 1 N N N N N N 15.674 27.567 1.171  -6.474 -0.059 -2.048 H28 A1JLA 63 
A1JLA H27 H23 H 0 1 N N N N N N 16.497 26.246 0.275  -5.225 1.042  -1.314 H27 A1JLA 64 
A1JLA H29 H24 H 0 1 N N N N N N 17.166 26.803 3.050  -4.488 -1.557 -2.284 H29 A1JLA 65 
A1JLA H30 H25 H 0 1 N N N N N N 17.466 29.633 3.508  -7.294 -1.845 -1.831 H30 A1JLA 66 
A1JLA H31 H26 H 0 1 N N N N N N 17.190 30.411 1.913  -6.353 -3.355 -1.798 H31 A1JLA 67 
A1JLA H32 H27 H 0 1 N N N N N N 16.116 29.079 2.460  -7.498 -2.991 -0.485 H32 A1JLA 68 
A1JLA H35 H28 H 0 1 N N N N N N 19.682 29.119 3.081  -5.306 -2.391 1.640  H35 A1JLA 69 
A1JLA H33 H29 H 0 1 N N N N N N 20.202 28.181 1.640  -5.350 -3.769 0.514  H33 A1JLA 70 
A1JLA H34 H30 H 0 1 N N N N N N 19.645 29.878 1.454  -3.934 -2.690 0.545  H34 A1JLA 71 
A1JLA H36 H31 H 0 1 N N N N N N 22.342 22.489 5.286  1.049  -4.643 0.163  H36 A1JLA 72 
A1JLA H37 H32 H 0 1 N N N N N N 24.063 21.037 6.244  3.040  -6.052 -0.139 H37 A1JLA 73 
A1JLA H2  H33 H 0 1 N N N N N N 26.048 20.849 2.463  5.547  -2.626 0.471  H2  A1JLA 74 
A1JLA H3  H34 H 0 1 N N N N N N 24.311 22.271 1.485  3.549  -1.225 0.771  H3  A1JLA 75 
A1JLA H6  H35 H 0 1 N N N N N N 20.123 26.723 3.117  -2.668 -2.786 -0.485 H6  A1JLA 76 
A1JLA H5  H36 H 0 1 N N N N N N 19.189 25.316 3.729  -2.025 -1.808 -1.826 H5  A1JLA 77 
A1JLA H4  H37 H 0 1 N N N N N N 22.225 23.307 1.718  1.056  -1.313 1.285  H4  A1JLA 78 
A1JLA H38 H38 H 0 1 N N N N N N 18.541 16.041 2.854  6.612  3.687  0.873  H38 A1JLA 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 
A1JLA O3  S1  DOUB N N 1  
A1JLA C21 C20 SING N N 2  
A1JLA S1  O4  DOUB N N 3  
A1JLA S1  C11 SING N N 4  
A1JLA S1  N2  SING N N 5  
A1JLA C22 N2  SING N N 6  
A1JLA C22 C23 SING N N 7  
A1JLA C20 C11 DOUB Y N 8  
A1JLA C20 C19 SING Y N 9  
A1JLA C24 C25 SING N N 10 
A1JLA C24 C23 SING N N 11 
A1JLA C11 C12 SING Y N 12 
A1JLA N2  C10 SING N N 13 
A1JLA C19 C14 DOUB Y N 14 
A1JLA C25 C26 SING N N 15 
A1JLA C25 C28 SING N N 16 
A1JLA C23 C9  SING N N 17 
A1JLA C26 C27 SING N N 18 
A1JLA C16 C15 SING N N 19 
A1JLA C12 C13 DOUB Y N 20 
A1JLA C14 C13 SING Y N 21 
A1JLA C14 C15 SING N N 22 
A1JLA O6  C18 DOUB N N 23 
A1JLA C10 C9  SING N N 24 
A1JLA C9  C27 SING N N 25 
A1JLA C9  C8  SING N N 26 
A1JLA C28 C30 SING N N 27 
A1JLA C28 C27 SING N N 28 
A1JLA C28 C29 SING N N 29 
A1JLA C15 C18 SING N N 30 
A1JLA C15 C17 SING N N 31 
A1JLA C18 O5  SING N N 32 
A1JLA O2  C8  SING N N 33 
A1JLA O2  C7  SING N N 34 
A1JLA C5  C4  DOUB Y N 35 
A1JLA C5  C6  SING Y N 36 
A1JLA N1  C6  SING N N 37 
A1JLA N1  C7  SING N N 38 
A1JLA C4  C3  SING Y N 39 
A1JLA C6  C31 DOUB Y N 40 
A1JLA C7  O1  DOUB N N 41 
A1JLA C3  C2  SING N N 42 
A1JLA C3  C32 DOUB Y N 43 
A1JLA C31 C32 SING Y N 44 
A1JLA C2  C1  TRIP N N 45 
A1JLA C1  H1  SING N N 46 
A1JLA C10 H7  SING N N 47 
A1JLA C10 H8  SING N N 48 
A1JLA C12 H9  SING N N 49 
A1JLA C13 H10 SING N N 50 
A1JLA C16 H13 SING N N 51 
A1JLA C16 H11 SING N N 52 
A1JLA C16 H12 SING N N 53 
A1JLA C17 H15 SING N N 54 
A1JLA C17 H16 SING N N 55 
A1JLA C17 H14 SING N N 56 
A1JLA C19 H17 SING N N 57 
A1JLA C21 H18 SING N N 58 
A1JLA C21 H19 SING N N 59 
A1JLA C21 H20 SING N N 60 
A1JLA C22 H21 SING N N 61 
A1JLA C22 H22 SING N N 62 
A1JLA C23 H23 SING N N 63 
A1JLA C24 H25 SING N N 64 
A1JLA C24 H24 SING N N 65 
A1JLA C25 H26 SING N N 66 
A1JLA C26 H28 SING N N 67 
A1JLA C26 H27 SING N N 68 
A1JLA C27 H29 SING N N 69 
A1JLA C29 H30 SING N N 70 
A1JLA C29 H31 SING N N 71 
A1JLA C29 H32 SING N N 72 
A1JLA C30 H35 SING N N 73 
A1JLA C30 H33 SING N N 74 
A1JLA C30 H34 SING N N 75 
A1JLA C31 H36 SING N N 76 
A1JLA C32 H37 SING N N 77 
A1JLA C4  H2  SING N N 78 
A1JLA C5  H3  SING N N 79 
A1JLA C8  H6  SING N N 80 
A1JLA C8  H5  SING N N 81 
A1JLA N1  H4  SING N N 82 
A1JLA O5  H38 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 
A1JLA InChI            InChI                1.06  "InChI=1S/C32H38N2O6S/c1-7-21-8-11-25(12-9-21)33-29(37)40-19-32-18-34(17-24(32)15-23-16-27(32)30(23,3)4)41(38,39)26-13-10-22(14-20(26)2)31(5,6)28(35)36/h1,8-14,23-24,27H,15-19H2,2-6H3,(H,33,37)(H,35,36)/t23-,24+,27+,32+/m0/s1" 
A1JLA InChIKey         InChI                1.06  ZYKXPAJTMSTJLX-GXMIFEBGSA-N                                                                                                                                                                                                        
A1JLA 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(O)=O"                                                                                                                                 
A1JLA 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(O)=O"                                                                                                                                      
A1JLA 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(=O)O"                                                                                                                                   
A1JLA 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(=O)O"                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1JLA 
_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        "2-[4-[[(1~{R},2~{S},6~{S},8~{R})-2-[(4-ethynylphenyl)carbamoyloxymethyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]-3-methyl-phenyl]-2-methyl-propanoic 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 
A1JLA "Create component" 2025-07-21 PDBE 
A1JLA "Initial release"  2025-12-10 RCSB 
# 
