data_A1JLB
# 
_chem_comp.id                                    A1JLB 
_chem_comp.name                                  "2-[4-[[(1~{R},2~{R},6~{S},8~{R})-2-[3-[(4-ethynylphenyl)amino]-3-oxidanylidene-propyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]phenyl]-2-methyl-propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H38 N2 O5 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                        562.720 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JLB 
_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        9S1W 
_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 
A1JLB C1  C1  C 0 1 N N N N N N 27.011 19.783 5.528  11.182 -2.382 -0.647 C1  A1JLB 1  
A1JLB C10 C2  C 0 1 N N R N N N 18.582 26.647 1.794  0.669  1.722  -0.061 C10 A1JLB 2  
A1JLB C11 C3  C 0 1 N N N N N N 17.931 25.320 1.364  -0.190 0.606  0.571  C11 A1JLB 3  
A1JLB C12 C4  C 0 1 Y N N N N N 18.487 22.432 0.086  -3.093 -1.578 -0.243 C12 A1JLB 4  
A1JLB C13 C5  C 0 1 Y N N N N N 17.746 21.268 0.176  -3.998 -1.577 -1.288 C13 A1JLB 5  
A1JLB C14 C6  C 0 1 Y N N N N N 18.247 20.204 0.906  -5.355 -1.527 -1.027 C14 A1JLB 6  
A1JLB C15 C7  C 0 1 Y N N N N N 19.481 20.257 1.555  -5.806 -1.478 0.279  C15 A1JLB 7  
A1JLB C16 C8  C 0 1 N N N N N N 20.051 19.026 2.303  -7.285 -1.423 0.563  C16 A1JLB 8  
A1JLB C17 C9  C 0 1 N N N N N N 20.610 18.052 1.235  -7.964 -2.661 -0.026 C17 A1JLB 9  
A1JLB C18 C10 C 0 1 N N N N N N 21.223 19.386 3.256  -7.513 -1.387 2.075  C18 A1JLB 10 
A1JLB C19 C11 C 0 1 N N N N N N 18.920 18.368 3.099  -7.871 -0.183 -0.062 C19 A1JLB 11 
A1JLB C2  C12 C 0 1 N N N N N N 26.198 20.428 5.011  10.093 -2.070 -0.338 C2  A1JLB 12 
A1JLB C20 C13 C 0 1 Y N N N N N 20.208 21.444 1.421  -4.901 -1.480 1.324  C20 A1JLB 13 
A1JLB C21 C14 C 0 1 Y N N N N N 19.723 22.527 0.700  -3.545 -1.528 1.063  C21 A1JLB 14 
A1JLB C22 C15 C 0 1 N N N N N N 19.530 25.873 -0.329 -0.827 0.839  -1.738 C22 A1JLB 15 
A1JLB C23 C16 C 0 1 N N S N N N 19.333 27.127 0.531  -0.183 2.167  -1.275 C23 A1JLB 16 
A1JLB C24 C17 C 0 1 N N N N N N 18.675 28.277 -0.213 -1.309 3.087  -0.796 C24 A1JLB 17 
A1JLB C25 C18 C 0 1 N N R N N N 17.547 28.946 0.532  -0.783 4.037  0.288  C25 A1JLB 18 
A1JLB C26 C19 C 0 1 N N N N N N 16.536 27.893 1.082  -0.484 3.270  1.591  C26 A1JLB 19 
A1JLB C27 C20 C 0 1 N N R N N N 17.572 27.704 2.239  0.828  2.887  0.914  C27 A1JLB 20 
A1JLB C28 C21 C 0 1 N N N N N N 17.921 29.214 2.023  0.740  4.239  0.180  C28 A1JLB 21 
A1JLB C29 C22 C 0 1 N N N N N N 16.955 30.124 2.776  1.268  5.422  0.994  C29 A1JLB 22 
A1JLB C3  C23 C 0 1 Y N N N N N 25.184 21.291 4.439  8.764  -1.689 0.038  C3  A1JLB 23 
A1JLB C30 C24 C 0 1 N N N N N N 19.330 29.706 2.315  1.270  4.212  -1.255 C30 A1JLB 24 
A1JLB C31 C25 C 0 1 Y N N N N N 24.288 22.538 2.594  6.736  -2.142 1.242  C31 A1JLB 25 
A1JLB C32 C26 C 0 1 Y N N N N N 25.259 21.717 3.117  8.014  -2.511 0.882  C32 A1JLB 26 
A1JLB C4  C27 C 0 1 Y N N N N N 24.104 21.689 5.215  8.219  -0.493 -0.432 C4  A1JLB 27 
A1JLB C5  C28 C 0 1 Y N N N N N 23.140 22.519 4.709  6.941  -0.130 -0.068 C5  A1JLB 28 
A1JLB C6  C29 C 0 1 Y N N N N N 23.224 22.953 3.392  6.194  -0.953 0.767  C6  A1JLB 29 
A1JLB C7  C30 C 0 1 N N N N N N 21.310 24.589 3.428  4.118  0.092  0.266  C7  A1JLB 30 
A1JLB C8  C31 C 0 1 N N N N N N 20.653 25.496 2.432  2.757  0.577  0.695  C8  A1JLB 31 
A1JLB C9  C32 C 0 1 N N N N N N 19.514 26.278 2.954  2.031  1.187  -0.506 C9  A1JLB 32 
A1JLB N1  N1  N 0 1 N N N N N N 22.237 23.804 2.836  4.898  -0.582 1.135  N1  A1JLB 33 
A1JLB N2  N2  N 0 1 N N N N N N 18.240 25.190 -0.087 -0.801 -0.092 -0.577 N2  A1JLB 34 
A1JLB O1  O1  O 0 1 N N N N N N 21.036 24.580 4.639  4.511  0.307  -0.861 O1  A1JLB 35 
A1JLB O2  O2  O 0 1 N N N N N N 18.522 23.835 -2.092 -0.767 -2.290 0.544  O2  A1JLB 36 
A1JLB O3  O3  O 0 1 N N N N N N 16.429 23.687 -0.784 -1.231 -2.126 -1.907 O3  A1JLB 37 
A1JLB O4  O4  O 0 1 N N N N N N 18.680 17.136 3.027  -7.161 0.577  -0.676 O4  A1JLB 38 
A1JLB O5  O5  O 0 1 N N N N N N 18.192 19.139 3.782  -9.182 0.076  0.062  O5  A1JLB 39 
A1JLB S1  S1  S 0 1 N N N N N N 17.855 23.801 -0.823 -1.364 -1.649 -0.575 S1  A1JLB 40 
A1JLB H1  H1  H 0 1 N N N N N N 27.754 19.193 6.001  12.155 -2.661 -0.923 H1  A1JLB 41 
A1JLB H9  H2  H 0 1 N N N N N N 16.843 25.353 1.526  0.438  -0.079 1.141  H9  A1JLB 42 
A1JLB H10 H3  H 0 1 N N N N N N 18.360 24.479 1.927  -0.961 1.036  1.210  H10 A1JLB 43 
A1JLB H11 H4  H 0 1 N N N N N N 16.788 21.190 -0.317 -3.645 -1.615 -2.308 H11 A1JLB 44 
A1JLB H12 H5  H 0 1 N N N N N N 17.661 19.299 0.976  -6.062 -1.526 -1.843 H12 A1JLB 45 
A1JLB H14 H6  H 0 1 N N N N N N 21.025 17.162 1.731  -7.541 -3.558 0.426  H14 A1JLB 46 
A1JLB H13 H7  H 0 1 N N N N N N 19.800 17.749 0.556  -9.034 -2.621 0.179  H13 A1JLB 47 
A1JLB H15 H8  H 0 1 N N N N N N 21.402 18.554 0.660  -7.802 -2.686 -1.104 H15 A1JLB 48 
A1JLB H17 H9  H 0 1 N N N N N N 20.866 20.079 4.032  -6.973 -0.543 2.504  H17 A1JLB 49 
A1JLB H18 H10 H 0 1 N N N N N N 21.605 18.470 3.730  -8.578 -1.280 2.280  H18 A1JLB 50 
A1JLB H16 H11 H 0 1 N N N N N N 22.029 19.864 2.681  -7.149 -2.314 2.520  H16 A1JLB 51 
A1JLB H19 H12 H 0 1 N N N N N N 21.176 21.521 1.893  -5.254 -1.442 2.344  H19 A1JLB 52 
A1JLB H20 H13 H 0 1 N N N N N N 20.304 23.434 0.619  -2.838 -1.529 1.879  H20 A1JLB 53 
A1JLB H21 H14 H 0 1 N N N N N N 20.382 25.270 0.018  -1.857 1.014  -2.049 H21 A1JLB 54 
A1JLB H22 H15 H 0 1 N N N N N N 19.666 26.124 -1.391 -0.255 0.417  -2.564 H22 A1JLB 55 
A1JLB H23 H16 H 0 1 N N N N N N 20.329 27.466 0.852  0.421  2.624  -2.059 H23 A1JLB 56 
A1JLB H24 H17 H 0 1 N N N N N N 19.444 29.035 -0.422 -1.683 3.670  -1.638 H24 A1JLB 57 
A1JLB H25 H18 H 0 1 N N N N N N 18.276 27.888 -1.161 -2.120 2.484  -0.386 H25 A1JLB 58 
A1JLB H26 H19 H 0 1 N N N N N N 17.082 29.800 0.017  -1.377 4.943  0.410  H26 A1JLB 59 
A1JLB H28 H20 H 0 1 N N N N N N 15.560 28.297 1.389  -0.360 3.912  2.463  H28 A1JLB 60 
A1JLB H27 H21 H 0 1 N N N N N N 16.383 27.012 0.442  -1.151 2.427  1.771  H27 A1JLB 61 
A1JLB H29 H22 H 0 1 N N N N N N 17.107 27.497 3.214  1.671  2.777  1.596  H29 A1JLB 62 
A1JLB H31 H23 H 0 1 N N N N N N 17.302 30.251 3.812  0.758  5.457  1.957  H31 A1JLB 63 
A1JLB H32 H24 H 0 1 N N N N N N 16.914 31.105 2.280  2.340  5.303  1.155  H32 A1JLB 64 
A1JLB H30 H25 H 0 1 N N N N N N 15.952 29.672 2.779  1.083  6.348  0.451  H30 A1JLB 65 
A1JLB H34 H26 H 0 1 N N N N N N 19.451 29.851 3.399  0.460  4.446  -1.946 H34 A1JLB 66 
A1JLB H35 H27 H 0 1 N N N N N N 20.059 28.962 1.961  2.065  4.949  -1.363 H35 A1JLB 67 
A1JLB H33 H28 H 0 1 N N N N N N 19.500 30.661 1.796  1.662  3.220  -1.479 H33 A1JLB 68 
A1JLB H36 H29 H 0 1 N N N N N N 24.350 22.861 1.565  6.155  -2.777 1.895  H36 A1JLB 69 
A1JLB H37 H30 H 0 1 N N N N N N 26.085 21.401 2.497  8.434  -3.434 1.251  H37 A1JLB 70 
A1JLB H2  H31 H 0 1 N N N N N N 24.023 21.339 6.233  8.799  0.147  -1.081 H2  A1JLB 71 
A1JLB H3  H32 H 0 1 N N N N N N 22.316 22.835 5.332  6.519  0.795  -0.432 H3  A1JLB 72 
A1JLB H6  H33 H 0 1 N N N N N N 20.289 24.879 1.597  2.178  -0.262 1.082  H6  A1JLB 73 
A1JLB H5  H34 H 0 1 N N N N N N 21.411 26.203 2.062  2.869  1.332  1.473  H5  A1JLB 74 
A1JLB H8  H35 H 0 1 N N N N N N 19.886 27.196 3.433  1.889  0.423  -1.271 H8  A1JLB 75 
A1JLB H7  H36 H 0 1 N N N N N N 18.963 25.677 3.692  2.627  2.003  -0.914 H7  A1JLB 76 
A1JLB H4  H37 H 0 1 N N N N N N 22.224 23.828 1.836  4.559  -0.808 2.015  H4  A1JLB 77 
A1JLB H38 H38 H 0 1 N N N N N N 17.494 18.639 4.189  -9.512 0.883  -0.356 H38 A1JLB 78 
# 
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 
A1JLB O2  S1  DOUB N N 1  
A1JLB S1  O3  DOUB N N 2  
A1JLB S1  N2  SING N N 3  
A1JLB S1  C12 SING N N 4  
A1JLB C22 N2  SING N N 5  
A1JLB C22 C23 SING N N 6  
A1JLB C24 C23 SING N N 7  
A1JLB C24 C25 SING N N 8  
A1JLB N2  C11 SING N N 9  
A1JLB C12 C13 DOUB Y N 10 
A1JLB C12 C21 SING Y N 11 
A1JLB C13 C14 SING Y N 12 
A1JLB C23 C10 SING N N 13 
A1JLB C25 C26 SING N N 14 
A1JLB C25 C28 SING N N 15 
A1JLB C21 C20 DOUB Y N 16 
A1JLB C14 C15 DOUB Y N 17 
A1JLB C26 C27 SING N N 18 
A1JLB C17 C16 SING N N 19 
A1JLB C11 C10 SING N N 20 
A1JLB C20 C15 SING Y N 21 
A1JLB C15 C16 SING N N 22 
A1JLB C10 C27 SING N N 23 
A1JLB C10 C9  SING N N 24 
A1JLB C28 C27 SING N N 25 
A1JLB C28 C30 SING N N 26 
A1JLB C28 C29 SING N N 27 
A1JLB C16 C19 SING N N 28 
A1JLB C16 C18 SING N N 29 
A1JLB C8  C9  SING N N 30 
A1JLB C8  C7  SING N N 31 
A1JLB C31 C32 DOUB Y N 32 
A1JLB C31 C6  SING Y N 33 
A1JLB N1  C6  SING N N 34 
A1JLB N1  C7  SING N N 35 
A1JLB O4  C19 DOUB N N 36 
A1JLB C19 O5  SING N N 37 
A1JLB C32 C3  SING Y N 38 
A1JLB C6  C5  DOUB Y N 39 
A1JLB C7  O1  DOUB N N 40 
A1JLB C3  C2  SING N N 41 
A1JLB C3  C4  DOUB Y N 42 
A1JLB C5  C4  SING Y N 43 
A1JLB C2  C1  TRIP N N 44 
A1JLB C1  H1  SING N N 45 
A1JLB C11 H9  SING N N 46 
A1JLB C11 H10 SING N N 47 
A1JLB C13 H11 SING N N 48 
A1JLB C14 H12 SING N N 49 
A1JLB C17 H14 SING N N 50 
A1JLB C17 H13 SING N N 51 
A1JLB C17 H15 SING N N 52 
A1JLB C18 H17 SING N N 53 
A1JLB C18 H18 SING N N 54 
A1JLB C18 H16 SING N N 55 
A1JLB C20 H19 SING N N 56 
A1JLB C21 H20 SING N N 57 
A1JLB C22 H21 SING N N 58 
A1JLB C22 H22 SING N N 59 
A1JLB C23 H23 SING N N 60 
A1JLB C24 H24 SING N N 61 
A1JLB C24 H25 SING N N 62 
A1JLB C25 H26 SING N N 63 
A1JLB C26 H28 SING N N 64 
A1JLB C26 H27 SING N N 65 
A1JLB C27 H29 SING N N 66 
A1JLB C29 H31 SING N N 67 
A1JLB C29 H32 SING N N 68 
A1JLB C29 H30 SING N N 69 
A1JLB C30 H34 SING N N 70 
A1JLB C30 H35 SING N N 71 
A1JLB C30 H33 SING N N 72 
A1JLB C31 H36 SING N N 73 
A1JLB C32 H37 SING N N 74 
A1JLB C4  H2  SING N N 75 
A1JLB C5  H3  SING N N 76 
A1JLB C8  H6  SING N N 77 
A1JLB C8  H5  SING N N 78 
A1JLB C9  H8  SING N N 79 
A1JLB C9  H7  SING N N 80 
A1JLB N1  H4  SING N N 81 
A1JLB O5  H38 SING N N 82 
# 
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 
A1JLB InChI            InChI                1.06  "InChI=1S/C32H38N2O5S/c1-6-21-7-11-25(12-8-21)33-28(35)15-16-32-20-34(19-24(32)17-23-18-27(32)30(23,2)3)40(38,39)26-13-9-22(10-14-26)31(4,5)29(36)37/h1,7-14,23-24,27H,15-20H2,2-5H3,(H,33,35)(H,36,37)/t23-,24+,27+,32-/m0/s1" 
A1JLB InChIKey         InChI                1.06  LBJWBBFBJNACAW-JSUFTFRXSA-N                                                                                                                                                                                                     
A1JLB SMILES_CANONICAL CACTVS               3.385 "CC1(C)[C@H]2C[C@@H]3CN(C[C@]3(CCC(=O)Nc4ccc(cc4)C#C)[C@@H]1C2)[S](=O)(=O)c5ccc(cc5)C(C)(C)C(O)=O"                                                                                                                              
A1JLB SMILES           CACTVS               3.385 "CC1(C)[CH]2C[CH]3CN(C[C]3(CCC(=O)Nc4ccc(cc4)C#C)[CH]1C2)[S](=O)(=O)c5ccc(cc5)C(C)(C)C(O)=O"                                                                                                                                    
A1JLB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1([C@H]2C[C@@H]3CN(C[C@@]3([C@@H]1C2)CCC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C(=O)O)C"                                                                                                                               
A1JLB SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C2CC3CN(CC3(C1C2)CCC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C(=O)O)C"                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1JLB 
_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~{R},6~{S},8~{R})-2-[3-[(4-ethynylphenyl)amino]-3-oxidanylidene-propyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]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 
A1JLB "Create component" 2025-07-21 PDBE 
A1JLB "Initial release"  2025-12-10 RCSB 
# 
