data_A1IEE
# 
_chem_comp.id                                    A1IEE 
_chem_comp.name                                  "((3aS,4R,6R,7aS)-2-((4-(tert-butyl)phenyl)sulfonyl)-5,5-dimethyloctahydro-3aH-4,6-methanoisoindol-3a-yl)methyl (4-iodophenyl)carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H37 I N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[(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-iodophenyl)carbamate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-13 
_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                        636.585 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IEE 
_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        9FOH 
_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 
A1IEE C1  C1  C 0 1 N N N N N N -19.336 36.872 -15.268 8.176  4.659  -0.445 C1  A1IEE 1  
A1IEE C10 C2  C 0 1 N N S N N N -19.426 27.884 -17.677 2.290  -2.436 -1.100 C10 A1IEE 2  
A1IEE C11 C3  C 0 1 N N N N N N -18.659 26.791 -18.407 3.729  -2.934 -1.273 C11 A1IEE 3  
A1IEE C12 C4  C 0 1 N N R N N N -17.592 26.102 -17.569 3.937  -4.222 -0.465 C12 A1IEE 4  
A1IEE C13 C5  C 0 1 N N N N N N -16.610 27.175 -17.028 3.930  -3.928 1.048  C13 A1IEE 5  
A1IEE C14 C6  C 0 1 N N R N N N -17.671 27.387 -15.903 2.397  -3.941 0.915  C14 A1IEE 6  
A1IEE C15 C7  C 0 1 N N N N N N -18.032 25.876 -16.091 2.609  -4.964 -0.221 C15 A1IEE 7  
A1IEE C16 C8  C 0 1 N N N N N N -17.093 24.968 -15.306 2.784  -6.404 0.266  C16 A1IEE 8  
A1IEE C17 C9  C 0 1 N N N N N N -19.444 25.340 -15.882 1.606  -4.834 -1.368 C17 A1IEE 9  
A1IEE C18 C10 C 0 1 N N S N N N -18.767 28.367 -16.357 1.845  -2.624 0.371  C18 A1IEE 10 
A1IEE C19 C11 C 0 1 N N N N N N -19.792 28.619 -15.255 0.321  -2.585 0.498  C19 A1IEE 11 
A1IEE C2  C12 C 0 1 N N N N N N -20.376 36.069 -16.050 8.156  3.152  -0.181 C2  A1IEE 12 
A1IEE C20 C13 C 0 1 N N N N N N -21.304 30.383 -14.765 -1.505 -1.121 0.031  C20 A1IEE 13 
A1IEE C21 C14 C 0 1 Y N N N N N -23.110 32.110 -14.722 -3.407 0.258  -0.351 C21 A1IEE 14 
A1IEE C22 C15 C 0 1 Y N N N N N -24.182 32.602 -15.459 -4.103 -0.195 0.762  C22 A1IEE 15 
A1IEE C23 C16 C 0 1 Y N N N N N -25.087 33.480 -14.879 -5.457 0.050  0.874  C23 A1IEE 16 
A1IEE C24 C17 C 0 1 Y N N N N N -24.925 33.859 -13.563 -6.120 0.746  -0.120 C24 A1IEE 17 
A1IEE C25 C18 C 0 1 Y N N N N N -23.865 33.380 -12.821 -5.429 1.199  -1.230 C25 A1IEE 18 
A1IEE C26 C19 C 0 1 Y N N N N N -22.961 32.497 -13.398 -4.075 0.956  -1.348 C26 A1IEE 19 
A1IEE C27 C20 C 0 1 N N N N N N -18.133 29.735 -16.678 2.510  -1.419 1.069  C27 A1IEE 20 
A1IEE C28 C21 C 0 1 Y N N N N N -17.965 33.874 -18.057 4.537  2.385  -0.934 C28 A1IEE 21 
A1IEE C29 C22 C 0 1 Y N N N N N -18.541 34.953 -17.410 5.844  2.809  -1.078 C29 A1IEE 22 
A1IEE C3  C23 C 0 1 N N N N N N -20.948 36.981 -17.130 8.804  2.420  -1.357 C3  A1IEE 23 
A1IEE C4  C24 C 0 1 N N N N N N -21.517 35.719 -15.095 8.935  2.849  1.101  C4  A1IEE 24 
A1IEE C5  C25 C 0 1 Y N N N N N -19.754 34.846 -16.731 6.730  2.689  -0.024 C5  A1IEE 25 
A1IEE C6  C26 C 0 1 Y N N N N N -20.377 33.601 -16.745 6.309  2.143  1.174  C6  A1IEE 26 
A1IEE C7  C27 C 0 1 Y N N N N N -19.818 32.507 -17.384 5.002  1.717  1.318  C7  A1IEE 27 
A1IEE C8  C28 C 0 1 Y N N N N N -18.606 32.647 -18.039 4.116  1.838  0.264  C8  A1IEE 28 
A1IEE C9  C29 C 0 1 N N N N N N -19.574 29.196 -18.452 2.291  -0.897 -1.257 C9  A1IEE 29 
A1IEE I1  I1  I 0 1 N N N N N N -26.310 35.182 -12.686 -8.175 1.115  0.054  I1  A1IEE 30 
A1IEE N1  N1  N 0 1 N N N N N N -18.307 29.896 -18.139 2.417  -0.320 0.090  N1  A1IEE 31 
A1IEE N2  N2  N 0 1 N N N N N N -22.219 31.204 -15.349 -2.033 0.016  -0.465 N2  A1IEE 32 
A1IEE O1  O1  O 0 1 N N N N N N -16.457 31.395 -18.670 2.141  1.408  1.830  O1  A1IEE 33 
A1IEE O2  O2  O 0 1 N N N N N N -18.402 31.221 -20.186 1.701  1.947  -0.571 O2  A1IEE 34 
A1IEE O3  O3  O 0 1 N N N N N N -20.764 29.593 -15.714 -0.171 -1.305 0.022  O3  A1IEE 35 
A1IEE O4  O4  O 0 1 N N N N N N -21.022 30.342 -13.591 -2.234 -1.981 0.486  O4  A1IEE 36 
A1IEE S1  S1  S 0 1 N N N N N N -17.869 31.274 -18.867 2.449  1.296  0.447  S1  A1IEE 37 
A1IEE H1  H1  H 0 1 N N N N N N -18.903 36.241 -14.478 9.207  4.995  -0.558 H1  A1IEE 38 
A1IEE H2  H2  H 0 1 N N N N N N -18.540 37.203 -15.951 7.621  4.876  -1.358 H2  A1IEE 39 
A1IEE H3  H3  H 0 1 N N N N N N -19.817 37.750 -14.813 7.714  5.181  0.394  H3  A1IEE 40 
A1IEE H14 H4  H 0 1 N N N N N N -20.431 27.506 -17.439 1.607  -2.919 -1.798 H14 A1IEE 41 
A1IEE H16 H5  H 0 1 N N N N N N -19.379 26.029 -18.740 3.918  -3.134 -2.327 H16 A1IEE 42 
A1IEE H15 H6  H 0 1 N N N N N N -18.170 27.241 -19.284 4.421  -2.170 -0.920 H15 A1IEE 43 
A1IEE H17 H7  H 0 1 N N N N N N -17.111 25.234 -18.042 4.768  -4.834 -0.813 H17 A1IEE 44 
A1IEE H19 H8  H 0 1 N N N N N N -15.638 26.790 -16.687 4.327  -4.739 1.658  H19 A1IEE 45 
A1IEE H18 H9  H 0 1 N N N N N N -16.451 28.039 -17.690 4.341  -2.953 1.311  H18 A1IEE 46 
A1IEE H20 H10 H 0 1 N N N N N N -17.236 27.620 -14.920 1.866  -4.326 1.785  H20 A1IEE 47 
A1IEE H21 H11 H 0 1 N N N N N N -17.466 24.855 -14.277 3.599  -6.447 0.989  H21 A1IEE 48 
A1IEE H22 H12 H 0 1 N N N N N N -17.048 23.981 -15.790 1.862  -6.742 0.738  H22 A1IEE 49 
A1IEE H23 H13 H 0 1 N N N N N N -16.087 25.412 -15.285 3.016  -7.049 -0.582 H23 A1IEE 50 
A1IEE H26 H14 H 0 1 N N N N N N -19.637 25.223 -14.805 2.138  -4.615 -2.294 H26 A1IEE 51 
A1IEE H24 H15 H 0 1 N N N N N N -20.171 26.046 -16.310 1.057  -5.770 -1.479 H24 A1IEE 52 
A1IEE H25 H16 H 0 1 N N N N N N -19.543 24.364 -16.380 0.907  -4.027 -1.151 H25 A1IEE 53 
A1IEE H27 H17 H 0 1 N N N N N N -20.304 27.677 -15.008 -0.114 -3.387 -0.099 H27 A1IEE 54 
A1IEE H28 H18 H 0 1 N N N N N N -19.281 29.004 -14.360 0.040  -2.717 1.543  H28 A1IEE 55 
A1IEE H30 H19 H 0 1 N N N N N N -24.311 32.299 -16.488 -3.586 -0.739 1.539  H30 A1IEE 56 
A1IEE H31 H20 H 0 1 N N N N N N -25.915 33.865 -15.456 -5.999 -0.302 1.739  H31 A1IEE 57 
A1IEE H32 H21 H 0 1 N N N N N N -23.738 33.691 -11.794 -5.950 1.742  -2.005 H32 A1IEE 58 
A1IEE H33 H22 H 0 1 N N N N N N -22.139 32.110 -12.814 -3.536 1.310  -2.214 H33 A1IEE 59 
A1IEE H34 H23 H 0 1 N N N N N N -17.066 29.740 -16.412 1.970  -1.163 1.980  H34 A1IEE 60 
A1IEE H35 H24 H 0 1 N N N N N N -18.650 30.539 -16.135 3.553  -1.640 1.297  H35 A1IEE 61 
A1IEE H36 H25 H 0 1 N N N N N N -17.023 33.988 -18.572 3.843  2.483  -1.756 H36 A1IEE 62 
A1IEE H37 H26 H 0 1 N N N N N N -18.036 35.907 -17.432 6.174  3.236  -2.014 H37 A1IEE 63 
A1IEE H5  H27 H 0 1 N N N N N N -21.400 37.867 -16.661 9.858  2.690  -1.417 H5  A1IEE 64 
A1IEE H6  H28 H 0 1 N N N N N N -20.141 37.297 -17.808 8.712  1.344  -1.210 H6  A1IEE 65 
A1IEE H4  H29 H 0 1 N N N N N N -21.715 36.437 -17.701 8.303  2.704  -2.282 H4  A1IEE 66 
A1IEE H7  H30 H 0 1 N N N N N N -21.141 35.059 -14.299 8.447  3.335  1.946  H7  A1IEE 67 
A1IEE H8  H31 H 0 1 N N N N N N -21.917 36.641 -14.648 8.958  1.771  1.265  H8  A1IEE 68 
A1IEE H9  H32 H 0 1 N N N N N N -22.315 35.205 -15.650 9.953  3.224  1.004  H9  A1IEE 69 
A1IEE H10 H33 H 0 1 N N N N N N -21.326 33.485 -16.242 7.001  2.049  1.998  H10 A1IEE 70 
A1IEE H11 H34 H 0 1 N N N N N N -20.323 31.552 -17.372 4.672  1.291  2.254  H11 A1IEE 71 
A1IEE H13 H35 H 0 1 N N N N N N -20.443 29.770 -18.099 3.136  -0.588 -1.873 H13 A1IEE 72 
A1IEE H12 H36 H 0 1 N N N N N N -19.670 29.011 -19.532 1.357  -0.571 -1.714 H12 A1IEE 73 
A1IEE H29 H37 H 0 1 N N N N N N -22.269 31.163 -16.347 -1.460 0.666  -0.900 H29 A1IEE 74 
# 
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 
A1IEE O2  S1  DOUB N N 1  
A1IEE S1  O1  DOUB N N 2  
A1IEE S1  N1  SING N N 3  
A1IEE S1  C8  SING N N 4  
A1IEE C9  N1  SING N N 5  
A1IEE C9  C10 SING N N 6  
A1IEE C11 C10 SING N N 7  
A1IEE C11 C12 SING N N 8  
A1IEE N1  C27 SING N N 9  
A1IEE C28 C8  DOUB Y N 10 
A1IEE C28 C29 SING Y N 11 
A1IEE C8  C7  SING Y N 12 
A1IEE C10 C18 SING N N 13 
A1IEE C12 C13 SING N N 14 
A1IEE C12 C15 SING N N 15 
A1IEE C29 C5  DOUB Y N 16 
A1IEE C7  C6  DOUB Y N 17 
A1IEE C3  C2  SING N N 18 
A1IEE C13 C14 SING N N 19 
A1IEE C6  C5  SING Y N 20 
A1IEE C5  C2  SING N N 21 
A1IEE C27 C18 SING N N 22 
A1IEE C18 C14 SING N N 23 
A1IEE C18 C19 SING N N 24 
A1IEE C15 C14 SING N N 25 
A1IEE C15 C17 SING N N 26 
A1IEE C15 C16 SING N N 27 
A1IEE C2  C1  SING N N 28 
A1IEE C2  C4  SING N N 29 
A1IEE O3  C19 SING N N 30 
A1IEE O3  C20 SING N N 31 
A1IEE C22 C23 DOUB Y N 32 
A1IEE C22 C21 SING Y N 33 
A1IEE N2  C20 SING N N 34 
A1IEE N2  C21 SING N N 35 
A1IEE C23 C24 SING Y N 36 
A1IEE C20 O4  DOUB N N 37 
A1IEE C21 C26 DOUB Y N 38 
A1IEE C24 C25 DOUB Y N 39 
A1IEE C24 I1  SING N N 40 
A1IEE C26 C25 SING Y N 41 
A1IEE C1  H1  SING N N 42 
A1IEE C1  H2  SING N N 43 
A1IEE C1  H3  SING N N 44 
A1IEE C10 H14 SING N N 45 
A1IEE C11 H16 SING N N 46 
A1IEE C11 H15 SING N N 47 
A1IEE C12 H17 SING N N 48 
A1IEE C13 H19 SING N N 49 
A1IEE C13 H18 SING N N 50 
A1IEE C14 H20 SING N N 51 
A1IEE C16 H21 SING N N 52 
A1IEE C16 H22 SING N N 53 
A1IEE C16 H23 SING N N 54 
A1IEE C17 H26 SING N N 55 
A1IEE C17 H24 SING N N 56 
A1IEE C17 H25 SING N N 57 
A1IEE C19 H27 SING N N 58 
A1IEE C19 H28 SING N N 59 
A1IEE C22 H30 SING N N 60 
A1IEE C23 H31 SING N N 61 
A1IEE C25 H32 SING N N 62 
A1IEE C26 H33 SING N N 63 
A1IEE C27 H34 SING N N 64 
A1IEE C27 H35 SING N N 65 
A1IEE C28 H36 SING N N 66 
A1IEE C29 H37 SING N N 67 
A1IEE C3  H5  SING N N 68 
A1IEE C3  H6  SING N N 69 
A1IEE C3  H4  SING N N 70 
A1IEE C4  H7  SING N N 71 
A1IEE C4  H8  SING N N 72 
A1IEE C4  H9  SING N N 73 
A1IEE C6  H10 SING N N 74 
A1IEE C7  H11 SING N N 75 
A1IEE C9  H13 SING N N 76 
A1IEE C9  H12 SING N N 77 
A1IEE N2  H29 SING N N 78 
# 
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 
A1IEE InChI            InChI                1.06  "InChI=1S/C29H37IN2O4S/c1-27(2,3)19-6-12-24(13-7-19)37(34,35)32-16-21-14-20-15-25(28(20,4)5)29(21,17-32)18-36-26(33)31-23-10-8-22(30)9-11-23/h6-13,20-21,25H,14-18H2,1-5H3,(H,31,33)/t20-,21+,25+,29+/m0/s1" 
A1IEE InChIKey         InChI                1.06  JJXPHCCUUNEEAQ-IHOVNLRLSA-N                                                                                                                                                                                  
A1IEE 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(I)cc5)C2"                                                                                                                   
A1IEE 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(I)cc5)C2"                                                                                                                        
A1IEE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1([C@H]2C[C@@H]3CN(C[C@@]3([C@@H]1C2)COC(=O)Nc4ccc(cc4)I)S(=O)(=O)c5ccc(cc5)C(C)(C)C)C"                                                                                                                   
A1IEE SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C2CC3CN(CC3(C1C2)COC(=O)Nc4ccc(cc4)I)S(=O)(=O)c5ccc(cc5)C(C)(C)C)C"                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IEE 
_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-iodophenyl)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 
A1IEE "Create component" 2024-06-13 PDBE 
A1IEE "Initial release"  2025-10-01 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IEE 
_pdbx_chem_comp_synonyms.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-iodophenyl)carbamate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
