data_A1CAJ
# 
_chem_comp.id                                    A1CAJ 
_chem_comp.name                                  "(1S,5S,7S)-7-(2-methoxyphenyl)-8-oxaspiro[4.5]decan-1-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H50 N2 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-23 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        694.877 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CAJ 
_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        9OBI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CAJ C1  C1  C 0 1 N N N N N N 26.735 -7.711  2.577  1.639   1.157  -0.080 C1  A1CAJ 1  
A1CAJ C3  C2  C 0 1 N N S N N N 24.431 -7.906  1.691  -0.626  0.304  0.203  C3  A1CAJ 2  
A1CAJ C4  C3  C 0 1 N N R N N N 23.315 -6.894  2.020  -1.897  1.099  0.504  C4  A1CAJ 3  
A1CAJ C5  C4  C 0 1 N N N N N N 22.394 -6.575  0.835  -3.102  0.389  -0.116 C5  A1CAJ 4  
A1CAJ C7  C5  C 0 1 N N N N N N 22.770 -4.271  -0.129 -4.593  2.302  -0.861 C7  A1CAJ 5  
A1CAJ C8  C6  C 0 1 N N N N N N 23.896 -9.320  1.334  -0.697  -1.056 0.900  C8  A1CAJ 6  
A1CAJ C21 C7  C 0 1 N N N N N N 23.435 -3.436  0.974  -5.373  1.756  -2.059 C21 A1CAJ 7  
A1CAJ C28 C8  C 0 1 Y N N N N N 26.834 -10.955 -0.505 1.531   -3.402 -1.045 C28 A1CAJ 8  
A1CAJ C16 C9  C 0 1 Y N N N N N 19.692 -5.547  -4.175 -8.409  -2.073 -0.137 C16 A1CAJ 9  
A1CAJ N2  N1  N 0 1 N N N N N N 25.421 -7.986  2.764  0.540   1.043  0.692  N2  A1CAJ 10 
A1CAJ C14 C10 C 0 1 Y N N N N N 20.848 -6.936  -2.571 -6.293  -1.612 0.889  C14 A1CAJ 11 
A1CAJ C22 C11 C 0 1 N N N N N N 23.005 -1.968  0.926  -5.801  2.916  -2.960 C22 A1CAJ 12 
A1CAJ C15 C12 C 0 1 Y N N N N N 19.728 -6.674  -3.336 -7.231  -2.522 0.441  C15 A1CAJ 13 
A1CAJ C25 C13 C 0 1 Y N N N N N 25.360 -11.353 1.829  1.622   -1.916 1.284  C25 A1CAJ 14 
A1CAJ C13 C14 C 0 1 Y N N N N N 21.946 -6.069  -2.649 -6.527  -0.255 0.761  C13 A1CAJ 15 
A1CAJ C23 C15 C 0 1 N N N N N N 24.961 -3.562  0.836  -4.484  0.796  -2.852 C23 A1CAJ 16 
A1CAJ C27 C16 C 0 1 Y N N N N N 27.151 -12.025 0.335  2.664   -3.426 -0.254 C27 A1CAJ 17 
A1CAJ C24 C17 C 0 1 Y N N N N N 25.025 -10.277 0.990  0.489   -1.892 0.493  C24 A1CAJ 18 
A1CAJ C26 C18 C 0 1 Y N N N N N 26.411 -12.221 1.503  2.710   -2.683 0.911  C26 A1CAJ 19 
A1CAJ C17 C19 C 0 1 Y N N N N N 20.794 -4.681  -4.251 -8.642  -0.711 -0.265 C17 A1CAJ 20 
A1CAJ C18 C20 C 0 1 Y N N N N N 21.921 -4.944  -3.477 -7.700  0.194  0.184  C18 A1CAJ 21 
A1CAJ C29 C21 C 0 1 Y N N N N N 25.783 -10.091 -0.177 0.443   -2.635 -0.672 C29 A1CAJ 22 
A1CAJ C30 C22 C 0 1 N N S N N N 28.908 -7.995  3.541  3.780   2.076  -0.599 C30 A1CAJ 23 
A1CAJ C31 C23 C 0 1 N N N N N N 29.409 -6.559  3.801  3.496   3.243  -1.570 C31 A1CAJ 24 
A1CAJ C32 C24 C 0 1 N N N N N N 29.790 -6.496  5.308  4.878   3.914  -1.771 C32 A1CAJ 25 
A1CAJ C33 C25 C 0 1 N N N N N N 29.427 -7.879  5.883  5.513   3.821  -0.360 C33 A1CAJ 26 
A1CAJ C34 C26 C 0 1 N N S N N N 29.494 -8.857  4.681  5.057   2.448  0.167  C34 A1CAJ 27 
A1CAJ C35 C27 C 0 1 N N N N N N 28.732 -10.193 4.931  4.763   2.538  1.663  C35 A1CAJ 28 
A1CAJ C36 C28 C 0 1 N N N N N N 28.895 -11.180 3.768  4.382   1.150  2.185  C36 A1CAJ 29 
A1CAJ C38 C29 C 0 1 N N S N N N 30.993 -10.217 3.140  5.706   0.064  0.503  C38 A1CAJ 30 
A1CAJ C39 C30 C 0 1 N N N N N N 30.955 -9.205  4.292  6.145   1.406  -0.091 C39 A1CAJ 31 
A1CAJ C40 C31 C 0 1 Y N N N N N 32.386 -10.603 2.650  6.806   -0.950 0.320  C40 A1CAJ 32 
A1CAJ C41 C32 C 0 1 Y N N N N N 32.518 -11.078 1.320  6.906   -1.658 -0.869 C41 A1CAJ 33 
A1CAJ C42 C33 C 0 1 Y N N N N N 33.765 -11.450 0.811  7.919   -2.591 -1.034 C42 A1CAJ 34 
A1CAJ C43 C34 C 0 1 Y N N N N N 34.895 -11.362 1.628  8.825   -2.813 -0.015 C43 A1CAJ 35 
A1CAJ C44 C35 C 0 1 Y N N N N N 34.789 -10.906 2.939  8.723   -2.106 1.169  C44 A1CAJ 36 
A1CAJ C45 C36 C 0 1 Y N N N N N 33.536 -10.532 3.438  7.717   -1.172 1.334  C45 A1CAJ 37 
A1CAJ C47 C37 C 0 1 N N N N N N 18.349 -4.131  -5.560 -10.521 -2.432 -1.168 C47 A1CAJ 38 
A1CAJ C49 C38 C 0 1 N N N N N N 31.452 -11.565 -0.776 6.178   -2.202 -3.066 C49 A1CAJ 39 
A1CAJ N6  N2  N 0 1 N N N N N N 23.137 -5.717  -0.134 -4.302  1.209  0.070  N6  A1CAJ 40 
A1CAJ O10 O1  O 0 1 N N N N N N 27.222 -7.226  1.559  1.696   0.576  -1.146 O10 A1CAJ 41 
A1CAJ O11 O2  O 0 1 N N N N N N 27.449 -8.045  3.671  2.672   1.918  0.327  O11 A1CAJ 42 
A1CAJ O19 O3  O 0 1 N N N N N N 24.515 -5.669  -2.265 -6.028  2.113  1.585  O19 A1CAJ 43 
A1CAJ O20 O4  O 0 1 N N N N N N 23.477 -7.841  -1.454 -4.559  0.228  2.320  O20 A1CAJ 44 
A1CAJ O37 O5  O 0 1 N N N N N N 30.281 -11.428 3.504  5.437   0.229  1.897  O37 A1CAJ 45 
A1CAJ O46 O6  O 0 1 N N N N N N 18.543 -5.380  -4.882 -9.332  -2.966 -0.584 O46 A1CAJ 46 
A1CAJ O48 O7  O 0 1 N N N N N N 31.364 -11.137 0.586  6.014   -1.438 -1.870 O48 A1CAJ 47 
A1CAJ O9  O8  O 0 1 N N N N N N 22.569 -7.451  3.113  -2.076  1.193  1.919  O9  A1CAJ 48 
A1CAJ S12 S1  S 0 1 N N N N N N 23.380 -6.394  -1.655 -5.328  0.902  1.333  S12 A1CAJ 49 
A1CAJ H1  H1  H 0 1 N N N N N N 24.943 -7.529  0.793  -0.536  0.156  -0.874 H1  A1CAJ 50 
A1CAJ H2  H2  H 0 1 N N N N N N 23.791 -5.957  2.344  -1.809  2.100  0.082  H2  A1CAJ 51 
A1CAJ H3  H3  H 0 1 N N N N N N 21.502 -6.041  1.194  -2.927  0.238  -1.181 H3  A1CAJ 52 
A1CAJ H4  H4  H 0 1 N N N N N N 22.088 -7.510  0.342  -3.244  -0.577 0.370  H4  A1CAJ 53 
A1CAJ H5  H5  H 0 1 N N N N N N 23.057 -3.843  -1.101 -3.659  2.744  -1.207 H5  A1CAJ 54 
A1CAJ H6  H6  H 0 1 N N N N N N 21.680 -4.196  -0.003 -5.189  3.062  -0.355 H6  A1CAJ 55 
A1CAJ H7  H7  H 0 1 N N N N N N 23.222 -9.238  0.469  -0.685  -0.911 1.980  H7  A1CAJ 56 
A1CAJ H8  H8  H 0 1 N N N N N N 23.340 -9.719  2.195  -1.616  -1.565 0.611  H8  A1CAJ 57 
A1CAJ H9  H9  H 0 1 N N N N N N 23.140 -3.852  1.949  -6.257  1.225  -1.706 H9  A1CAJ 58 
A1CAJ H10 H10 H 0 1 N N N N N N 27.401 -10.794 -1.410 1.497   -3.980 -1.957 H10 A1CAJ 59 
A1CAJ H11 H11 H 0 1 N N N N N N 25.115 -8.256  3.677  0.522   1.452  1.572  H11 A1CAJ 60 
A1CAJ H12 H12 H 0 1 N N N N N N 20.877 -7.798  -1.921 -5.375  -1.961 1.339  H12 A1CAJ 61 
A1CAJ H13 H13 H 0 1 N N N N N N 23.506 -1.412  1.732  -4.917  3.447  -3.314 H13 A1CAJ 62 
A1CAJ H14 H14 H 0 1 N N N N N N 23.285 -1.536  -0.046 -6.357  2.528  -3.814 H14 A1CAJ 63 
A1CAJ H15 H15 H 0 1 N N N N N N 21.915 -1.901  1.057  -6.434  3.601  -2.396 H15 A1CAJ 64 
A1CAJ H16 H16 H 0 1 N N N N N N 18.877 -7.337  -3.289 -7.048  -3.581 0.542  H16 A1CAJ 65 
A1CAJ H17 H17 H 0 1 N N N N N N 24.800 -11.514 2.738  1.658   -1.335 2.194  H17 A1CAJ 66 
A1CAJ H18 H18 H 0 1 N N N N N N 25.451 -2.968  1.621  -4.296  -0.099 -2.258 H18 A1CAJ 67 
A1CAJ H19 H19 H 0 1 N N N N N N 25.252 -4.618  0.940  -4.986  0.517  -3.779 H19 A1CAJ 68 
A1CAJ H20 H20 H 0 1 N N N N N N 25.272 -3.191  -0.152 -3.538  1.284  -3.084 H20 A1CAJ 69 
A1CAJ H21 H21 H 0 1 N N N N N N 27.961 -12.694 0.084  3.514   -4.025 -0.546 H21 A1CAJ 70 
A1CAJ H22 H22 H 0 1 N N N N N N 26.650 -13.046 2.158  3.595   -2.702 1.529  H22 A1CAJ 71 
A1CAJ H23 H23 H 0 1 N N N N N N 20.768 -3.820  -4.903 -9.558  -0.359 -0.715 H23 A1CAJ 72 
A1CAJ H24 H24 H 0 1 N N N N N N 22.773 -4.281  -3.517 -7.881  1.255  0.085  H24 A1CAJ 73 
A1CAJ H25 H25 H 0 1 N N N N N N 25.551 -9.266  -0.834 -0.442  -2.617 -1.290 H25 A1CAJ 74 
A1CAJ H26 H26 H 0 1 N N N N N N 29.248 -8.358  2.560  3.934   1.153  -1.158 H26 A1CAJ 75 
A1CAJ H27 H27 H 0 1 N N N N N N 30.288 -6.343  3.176  3.114   2.865  -2.518 H27 A1CAJ 76 
A1CAJ H28 H28 H 0 1 N N N N N N 28.614 -5.832  3.578  2.791   3.945  -1.126 H28 A1CAJ 77 
A1CAJ H29 H29 H 0 1 N N N N N N 30.866 -6.302  5.425  5.472   3.364  -2.499 H29 A1CAJ 78 
A1CAJ H30 H30 H 0 1 N N N N N N 29.218 -5.706  5.816  4.760   4.955  -2.073 H30 A1CAJ 79 
A1CAJ H31 H31 H 0 1 N N N N N N 28.414 -7.864  6.310  6.600   3.863  -0.428 H31 A1CAJ 80 
A1CAJ H32 H32 H 0 1 N N N N N N 30.148 -8.174  6.660  5.140   4.621  0.280  H32 A1CAJ 81 
A1CAJ H33 H33 H 0 1 N N N N N N 27.662 -9.972  5.060  5.650   2.894  2.188  H33 A1CAJ 82 
A1CAJ H34 H34 H 0 1 N N N N N N 29.124 -10.658 5.848  3.938   3.231  1.832  H34 A1CAJ 83 
A1CAJ H35 H35 H 0 1 N N N N N N 28.426 -10.757 2.867  4.224   1.196  3.263  H35 A1CAJ 84 
A1CAJ H36 H36 H 0 1 N N N N N N 28.402 -12.128 4.028  3.466   0.817  1.697  H36 A1CAJ 85 
A1CAJ H37 H37 H 0 1 N N N N N N 30.468 -9.757  2.290  4.805   -0.280 -0.003 H37 A1CAJ 86 
A1CAJ H38 H38 H 0 1 N N N N N N 31.467 -9.635  5.165  6.297   1.297  -1.165 H38 A1CAJ 87 
A1CAJ H39 H39 H 0 1 N N N N N N 31.472 -8.286  3.980  7.075   1.726  0.379  H39 A1CAJ 88 
A1CAJ H40 H40 H 0 1 N N N N N N 33.855 -11.803 -0.206 8.000   -3.143 -1.959 H40 A1CAJ 89 
A1CAJ H41 H41 H 0 1 N N N N N N 35.860 -11.651 1.239  9.614   -3.539 -0.143 H41 A1CAJ 90 
A1CAJ H42 H42 H 0 1 N N N N N N 35.666 -10.841 3.566  9.432   -2.282 1.964  H42 A1CAJ 91 
A1CAJ H43 H43 H 0 1 N N N N N N 33.457 -10.180 4.456  7.642   -0.618 2.258  H43 A1CAJ 92 
A1CAJ H44 H44 H 0 1 N N N N N N 17.382 -4.144  -6.085 -11.041 -1.815 -0.435 H44 A1CAJ 93 
A1CAJ H45 H45 H 0 1 N N N N N N 18.357 -3.311  -4.827 -10.259 -1.824 -2.034 H45 A1CAJ 94 
A1CAJ H46 H46 H 0 1 N N N N N N 19.159 -3.980  -6.288 -11.171 -3.249 -1.482 H46 A1CAJ 95 
A1CAJ H47 H47 H 0 1 N N N N N N 30.449 -11.560 -1.228 7.158   -1.996 -3.497 H47 A1CAJ 96 
A1CAJ H48 H48 H 0 1 N N N N N N 32.109 -10.881 -1.333 6.100   -3.264 -2.832 H48 A1CAJ 97 
A1CAJ H49 H49 H 0 1 N N N N N N 31.866 -12.583 -0.814 5.402   -1.929 -3.781 H49 A1CAJ 98 
A1CAJ H50 H50 H 0 1 N N N N N N 23.157 -7.641  3.834  -2.162  0.338  2.362  H50 A1CAJ 99 
# 
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 
A1CAJ C47 O46 SING N N 1   
A1CAJ O46 C16 SING N N 2   
A1CAJ C17 C16 DOUB Y N 3   
A1CAJ C17 C18 SING Y N 4   
A1CAJ C16 C15 SING Y N 5   
A1CAJ C18 C13 DOUB Y N 6   
A1CAJ C15 C14 DOUB Y N 7   
A1CAJ C13 C14 SING Y N 8   
A1CAJ C13 S12 SING N N 9   
A1CAJ O19 S12 DOUB N N 10  
A1CAJ S12 O20 DOUB N N 11  
A1CAJ S12 N6  SING N N 12  
A1CAJ C49 O48 SING N N 13  
A1CAJ C28 C29 DOUB Y N 14  
A1CAJ C28 C27 SING Y N 15  
A1CAJ C29 C24 SING Y N 16  
A1CAJ N6  C7  SING N N 17  
A1CAJ N6  C5  SING N N 18  
A1CAJ C7  C21 SING N N 19  
A1CAJ C27 C26 DOUB Y N 20  
A1CAJ O48 C41 SING N N 21  
A1CAJ C42 C41 DOUB Y N 22  
A1CAJ C42 C43 SING Y N 23  
A1CAJ C5  C4  SING N N 24  
A1CAJ C23 C21 SING N N 25  
A1CAJ C22 C21 SING N N 26  
A1CAJ C24 C8  SING N N 27  
A1CAJ C24 C25 DOUB Y N 28  
A1CAJ C41 C40 SING Y N 29  
A1CAJ C8  C3  SING N N 30  
A1CAJ C26 C25 SING Y N 31  
A1CAJ O10 C1  DOUB N N 32  
A1CAJ C43 C44 DOUB Y N 33  
A1CAJ C3  C4  SING N N 34  
A1CAJ C3  N2  SING N N 35  
A1CAJ C4  O9  SING N N 36  
A1CAJ C1  N2  SING N N 37  
A1CAJ C1  O11 SING N N 38  
A1CAJ C40 C38 SING N N 39  
A1CAJ C40 C45 DOUB Y N 40  
A1CAJ C44 C45 SING Y N 41  
A1CAJ C38 O37 SING N N 42  
A1CAJ C38 C39 SING N N 43  
A1CAJ O37 C36 SING N N 44  
A1CAJ C30 O11 SING N N 45  
A1CAJ C30 C31 SING N N 46  
A1CAJ C30 C34 SING N N 47  
A1CAJ C36 C35 SING N N 48  
A1CAJ C31 C32 SING N N 49  
A1CAJ C39 C34 SING N N 50  
A1CAJ C34 C35 SING N N 51  
A1CAJ C34 C33 SING N N 52  
A1CAJ C32 C33 SING N N 53  
A1CAJ C3  H1  SING N N 54  
A1CAJ C4  H2  SING N N 55  
A1CAJ C5  H3  SING N N 56  
A1CAJ C5  H4  SING N N 57  
A1CAJ C7  H5  SING N N 58  
A1CAJ C7  H6  SING N N 59  
A1CAJ C8  H7  SING N N 60  
A1CAJ C8  H8  SING N N 61  
A1CAJ C21 H9  SING N N 62  
A1CAJ C28 H10 SING N N 63  
A1CAJ N2  H11 SING N N 64  
A1CAJ C14 H12 SING N N 65  
A1CAJ C22 H13 SING N N 66  
A1CAJ C22 H14 SING N N 67  
A1CAJ C22 H15 SING N N 68  
A1CAJ C15 H16 SING N N 69  
A1CAJ C25 H17 SING N N 70  
A1CAJ C23 H18 SING N N 71  
A1CAJ C23 H19 SING N N 72  
A1CAJ C23 H20 SING N N 73  
A1CAJ C27 H21 SING N N 74  
A1CAJ C26 H22 SING N N 75  
A1CAJ C17 H23 SING N N 76  
A1CAJ C18 H24 SING N N 77  
A1CAJ C29 H25 SING N N 78  
A1CAJ C30 H26 SING N N 79  
A1CAJ C31 H27 SING N N 80  
A1CAJ C31 H28 SING N N 81  
A1CAJ C32 H29 SING N N 82  
A1CAJ C32 H30 SING N N 83  
A1CAJ C33 H31 SING N N 84  
A1CAJ C33 H32 SING N N 85  
A1CAJ C35 H33 SING N N 86  
A1CAJ C35 H34 SING N N 87  
A1CAJ C36 H35 SING N N 88  
A1CAJ C36 H36 SING N N 89  
A1CAJ C38 H37 SING N N 90  
A1CAJ C39 H38 SING N N 91  
A1CAJ C39 H39 SING N N 92  
A1CAJ C42 H40 SING N N 93  
A1CAJ C43 H41 SING N N 94  
A1CAJ C44 H42 SING N N 95  
A1CAJ C45 H43 SING N N 96  
A1CAJ C47 H44 SING N N 97  
A1CAJ C47 H45 SING N N 98  
A1CAJ C47 H46 SING N N 99  
A1CAJ C49 H47 SING N N 100 
A1CAJ C49 H48 SING N N 101 
A1CAJ C49 H49 SING N N 102 
A1CAJ O9  H50 SING N N 103 
# 
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 
A1CAJ SMILES           ACDLabs              14.52   "COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1CCCC21CCOC(C2)c1ccccc1OC"                                                                                                                                                                                            
A1CAJ InChI            InChI                1.06    "InChI=1S/C38H50N2O8S/c1-27(2)25-40(49(43,44)30-18-16-29(45-3)17-19-30)26-33(41)32(23-28-11-6-5-7-12-28)39-37(42)48-36-15-10-20-38(36)21-22-47-35(24-38)31-13-8-9-14-34(31)46-4/h5-9,11-14,16-19,27,32-33,35-36,41H,10,15,20-26H2,1-4H3,(H,39,42)/t32-,33+,35-,36-,38-/m0/s1" 
A1CAJ InChIKey         InChI                1.06    SLAPWWFZEIEUPQ-JCMMMJEOSA-N                                                                                                                                                                                                                                                   
A1CAJ SMILES_CANONICAL CACTVS               3.385   "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCC[C@@]34CCO[C@@H](C4)c5ccccc5OC"                                                                                                                                                                    
A1CAJ SMILES           CACTVS               3.385   "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCC[C]34CCO[CH](C4)c5ccccc5OC"                                                                                                                                                                            
A1CAJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCC[C@@]23CCO[C@@H](C3)c4ccccc4OC)O)S(=O)(=O)c5ccc(cc5)OC"                                                                                                                                                                       
A1CAJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCCC23CCOC(C3)c4ccccc4OC)O)S(=O)(=O)c5ccc(cc5)OC"                                                                                                                                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CAJ "SYSTEMATIC NAME" ACDLabs              14.52   "(1S,5S,7S)-7-(2-methoxyphenyl)-8-oxaspiro[4.5]decan-1-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate"                      
A1CAJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(4~{S},5~{S},9~{S})-9-(2-methoxyphenyl)-8-oxaspiro[4.5]decan-4-yl] ~{N}-[(2~{S},3~{R})-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]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 
A1CAJ "Create component" 2025-04-23 RCSB 
A1CAJ "Initial release"  2025-07-23 RCSB 
# 
