data_A1IHB
# 
_chem_comp.id                                    A1IHB 
_chem_comp.name                                  "2-(1-adamantyl)-~{N}-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H54 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-05 
_chem_comp.pdbx_modified_date                    2025-02-14 
_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                        694.968 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHB 
_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        9FZH 
_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 
A1IHB N1  N1  N 0 1 Y N N N N N 10.456 71.855 -1.617 2.828   1.245  0.338  N1  A1IHB 1   
A1IHB C7  C1  C 0 1 N N N N N N 8.140  78.793 -1.863 6.835   -2.099 -2.069 C7  A1IHB 2   
A1IHB C8  C2  C 0 1 Y N N N N N 9.930  79.746 -0.459 8.796   -0.685 -2.718 C8  A1IHB 3   
A1IHB N2  N2  N 0 1 N N N N N N 16.308 75.837 0.570  -7.557  -0.914 -0.317 N2  A1IHB 4   
A1IHB C9  C3  C 0 1 Y N N N N N 7.985  75.103 -0.999 6.177   -0.968 1.309  C9  A1IHB 5   
A1IHB O1  O1  O 0 1 N N N N N N 5.778  77.982 0.404  6.986   -3.454 -0.043 O1  A1IHB 6   
A1IHB C1  C4  C 0 1 Y N N N N N 10.597 80.010 0.728  10.029  -0.120 -2.447 C1  A1IHB 7   
A1IHB C5  C5  C 0 1 Y N N N N N 8.386  78.287 0.670  8.801   -1.729 -0.563 C5  A1IHB 8   
A1IHB C6  C6  C 0 1 Y N N N N N 8.825  78.905 -0.526 8.181   -1.488 -1.776 C6  A1IHB 9   
A1IHB N3  N3  N 0 1 Y N N N N N 11.069 73.230 0.043  2.697   0.053  2.161  N3  A1IHB 10  
A1IHB C4  C7  C 0 1 N N N N N N 8.590  78.065 3.254  10.699  -1.413 1.036  C4  A1IHB 11  
A1IHB C3  C8  C 0 1 Y N N N N N 9.047  78.540 1.897  10.030  -1.160 -0.290 C3  A1IHB 12  
A1IHB C2  C9  C 0 1 Y N N N N N 10.157 79.377 1.880  10.645  -0.357 -1.232 C2  A1IHB 13  
A1IHB N   N4  N 0 1 N N N N N N 7.142  76.236 -0.707 7.263   -1.749 1.719  N   A1IHB 14  
A1IHB C   C10 C 0 1 N N N N N N 11.695 81.045 0.789  10.699  0.754  -3.475 C   A1IHB 15  
A1IHB O   O2  O 0 1 N N N N N N 6.992  76.296 1.734  9.059   -3.402 1.353  O   A1IHB 16  
A1IHB C10 C11 C 0 1 Y N N N N N 9.146  74.856 -0.263 5.020   -0.951 2.063  C10 A1IHB 17  
A1IHB C11 C12 C 0 1 Y N N N N N 9.917  73.731 -0.570 3.937   -0.169 1.652  C11 A1IHB 18  
A1IHB C12 C13 C 0 1 Y N N N N N 9.522  72.892 -1.606 4.038   0.591  0.475  C12 A1IHB 19  
A1IHB C13 C14 C 0 1 Y N N N N N 8.380  73.133 -2.353 5.209   0.564  -0.271 C13 A1IHB 20  
A1IHB C14 C15 C 0 1 Y N N N N N 7.611  74.243 -2.039 6.270   -0.210 0.143  C14 A1IHB 21  
A1IHB C15 C16 C 0 1 N N N N N N 10.455 70.725 -2.559 2.450   2.156  -0.745 C15 A1IHB 22  
A1IHB C16 C17 C 0 1 Y N N N N N 10.636 71.148 -3.997 2.821   3.567  -0.367 C16 A1IHB 23  
A1IHB C17 C18 C 0 1 Y N N N N N 9.739  70.738 -4.976 4.069   4.065  -0.695 C17 A1IHB 24  
A1IHB C18 C19 C 0 1 Y N N N N N 9.833  71.222 -6.272 4.409   5.359  -0.348 C18 A1IHB 25  
A1IHB C19 C20 C 0 1 Y N N N N N 10.824 72.124 -6.606 3.503   6.155  0.326  C19 A1IHB 26  
A1IHB C20 C21 C 0 1 Y N N N N N 11.733 72.524 -5.648 2.255   5.658  0.653  C20 A1IHB 27  
A1IHB C21 C22 C 0 1 Y N N N N N 11.646 72.031 -4.354 1.913   4.365  0.302  C21 A1IHB 28  
A1IHB C22 C23 C 0 1 Y N N N N N 11.336 72.106 -0.592 2.050   0.880  1.393  C22 A1IHB 29  
A1IHB C23 C24 C 0 1 N N N N N N 12.363 71.122 -0.148 0.643   1.363  1.636  C23 A1IHB 30  
A1IHB C24 C25 C 0 1 N N N N N N 13.413 70.781 -1.191 -0.346  0.416  0.955  C24 A1IHB 31  
A1IHB C25 C26 C 0 1 N N N N N N 14.551 71.763 -1.231 -1.774  0.906  1.202  C25 A1IHB 32  
A1IHB C26 C27 C 0 1 N N N N N N 15.374 71.740 0.040  -2.764  -0.041 0.522  C26 A1IHB 33  
A1IHB C27 C28 C 0 1 N N N N N N 16.198 72.994 0.240  -4.192  0.450  0.769  C27 A1IHB 34  
A1IHB C28 C29 C 0 1 N N N N N N 15.968 73.635 1.594  -5.182  -0.498 0.088  C28 A1IHB 35  
A1IHB C29 C30 C 0 1 N N N N N N 15.512 75.077 1.524  -6.610  -0.007 0.335  C29 A1IHB 36  
A1IHB C30 C31 C 0 1 N N N N N N 15.936 77.042 0.146  -8.882  -0.679 -0.233 C30 A1IHB 37  
A1IHB C31 C32 C 0 1 N N N N N N 14.442 77.252 0.067  -9.857  -1.612 -0.904 C31 A1IHB 38  
A1IHB C32 C33 C 0 1 N N N N N N 13.803 77.055 -1.328 -11.285 -1.122 -0.657 C32 A1IHB 39  
A1IHB C33 C34 C 0 1 N N N N N N 14.867 77.025 -2.440 -12.275 -2.069 -1.337 C33 A1IHB 40  
A1IHB C34 C35 C 0 1 N N N N N N 14.204 76.872 -3.816 -13.703 -1.579 -1.090 C34 A1IHB 41  
A1IHB C35 C36 C 0 1 N N N N N N 13.262 78.052 -4.058 -13.865 -0.171 -1.667 C35 A1IHB 42  
A1IHB C36 C37 C 0 1 N N N N N N 12.183 78.074 -2.974 -12.875 0.777  -0.986 C36 A1IHB 43  
A1IHB C37 C38 C 0 1 N N N N N N 11.388 76.770 -3.011 -13.151 0.807  0.518  C37 A1IHB 44  
A1IHB C38 C39 C 0 1 N N N N N N 12.332 75.591 -2.770 -12.988 -0.601 1.095  C38 A1IHB 45  
A1IHB C39 C40 C 0 1 N N N N N N 13.409 75.566 -3.855 -13.978 -1.548 0.414  C39 A1IHB 46  
A1IHB C40 C41 C 0 1 N N N N N N 12.997 75.746 -1.394 -11.561 -1.092 0.848  C40 A1IHB 47  
A1IHB C41 C42 C 0 1 N N N N N N 12.847 78.226 -1.600 -11.447 0.286  -1.233 C41 A1IHB 48  
A1IHB O2  O3  O 0 1 N N N N N N 16.732 77.930 -0.160 -9.289  0.284  0.382  O2  A1IHB 49  
A1IHB S   S1  S 0 1 N N N N N N 6.956  77.194 0.619  8.017   -2.752 0.638  S   A1IHB 50  
A1IHB H7  H1  H 0 1 N N N N N N 7.374  79.577 -1.950 6.968   -3.131 -2.392 H7  A1IHB 51  
A1IHB H8  H2  H 0 1 N N N N N N 8.882  78.915 -2.666 6.222   -2.076 -1.168 H8  A1IHB 52  
A1IHB H9  H3  H 0 1 N N N N N N 7.665  77.805 -1.950 6.343   -1.531 -2.859 H9  A1IHB 53  
A1IHB H10 H4  H 0 1 N N N N N N 10.283 80.212 -1.367 8.312   -0.496 -3.665 H10 A1IHB 54  
A1IHB H36 H5  H 0 1 N N N N N N 17.159 75.442 0.224  -7.232  -1.684 -0.809 H36 A1IHB 55  
A1IHB H6  H6  H 0 1 N N N N N N 7.885  78.794 3.680  11.242  -2.357 0.995  H6  A1IHB 56  
A1IHB H4  H7  H 0 1 N N N N N N 8.092  77.090 3.152  11.396  -0.602 1.253  H4  A1IHB 57  
A1IHB H5  H8  H 0 1 N N N N N N 9.460  77.965 3.919  9.944   -1.462 1.821  H5  A1IHB 58  
A1IHB H3  H9  H 0 1 N N N N N N 10.698 79.540 2.801  11.608  0.083  -1.021 H3  A1IHB 59  
A1IHB H11 H10 H 0 1 N N N N N N 6.220  75.882 -0.864 7.575   -1.703 2.637  H11 A1IHB 60  
A1IHB H1  H11 H 0 1 N N N N N N 12.667 80.559 0.619  11.327  0.140  -4.120 H1  A1IHB 61  
A1IHB H2  H12 H 0 1 N N N N N N 11.525 81.806 0.013  9.941   1.255  -4.076 H2  A1IHB 62  
A1IHB H   H13 H 0 1 N N N N N N 11.692 81.524 1.779  11.315  1.500  -2.971 H   A1IHB 63  
A1IHB H12 H14 H 0 1 N N N N N N 9.444  75.524 0.532  4.952   -1.539 2.967  H12 A1IHB 64  
A1IHB H13 H15 H 0 1 N N N N N N 8.096  72.473 -3.159 5.286   1.149  -1.176 H13 A1IHB 65  
A1IHB H14 H16 H 0 1 N N N N N N 6.713  74.447 -2.603 7.179   -0.230 -0.440 H14 A1IHB 66  
A1IHB H15 H17 H 0 1 N N N N N N 11.276 70.044 -2.289 2.976   1.874  -1.657 H15 A1IHB 67  
A1IHB H16 H18 H 0 1 N N N N N N 9.495  70.196 -2.469 1.375   2.096  -0.912 H16 A1IHB 68  
A1IHB H17 H19 H 0 1 N N N N N N 8.959  70.034 -4.724 4.777   3.442  -1.221 H17 A1IHB 69  
A1IHB H18 H20 H 0 1 N N N N N N 9.129  70.893 -7.022 5.384   5.747  -0.603 H18 A1IHB 70  
A1IHB H19 H21 H 0 1 N N N N N N 10.887 72.514 -7.611 3.769   7.166  0.597  H19 A1IHB 71  
A1IHB H20 H22 H 0 1 N N N N N N 12.515 73.223 -5.906 1.547   6.280  1.180  H20 A1IHB 72  
A1IHB H21 H23 H 0 1 N N N N N N 12.372 72.338 -3.616 0.938   3.977  0.558  H21 A1IHB 73  
A1IHB H22 H24 H 0 1 N N N N N N 12.877 71.537 0.731  0.447   1.385  2.708  H22 A1IHB 74  
A1IHB H23 H25 H 0 1 N N N N N N 11.847 70.193 0.134  0.528   2.366  1.225  H23 A1IHB 75  
A1IHB H25 H26 H 0 1 N N N N N N 13.819 69.784 -0.965 -0.150  0.394  -0.117 H25 A1IHB 76  
A1IHB H24 H27 H 0 1 N N N N N N 12.931 70.764 -2.180 -0.230  -0.587 1.366  H24 A1IHB 77  
A1IHB H27 H28 H 0 1 N N N N N N 15.204 71.513 -2.080 -1.971  0.928  2.274  H27 A1IHB 78  
A1IHB H26 H29 H 0 1 N N N N N N 14.141 72.774 -1.369 -1.890  1.910  0.792  H26 A1IHB 79  
A1IHB H28 H30 H 0 1 N N N N N N 14.692 71.630 0.896  -2.568  -0.062 -0.550 H28 A1IHB 80  
A1IHB H29 H31 H 0 1 N N N N N N 16.055 70.877 -0.000 -2.648  -1.044 0.933  H29 A1IHB 81  
A1IHB H31 H32 H 0 1 N N N N N N 17.263 72.733 0.150  -4.388  0.471  1.841  H31 A1IHB 82  
A1IHB H30 H33 H 0 1 N N N N N N 15.931 73.719 -0.543 -4.308  1.453  0.358  H30 A1IHB 83  
A1IHB H33 H34 H 0 1 N N N N N N 15.199 73.055 2.125  -4.985  -0.519 -0.984 H33 A1IHB 84  
A1IHB H32 H35 H 0 1 N N N N N N 16.911 73.598 2.159  -5.066  -1.501 0.499  H32 A1IHB 85  
A1IHB H35 H36 H 0 1 N N N N N N 14.457 75.105 1.213  -6.726  0.996  -0.076 H35 A1IHB 86  
A1IHB H34 H37 H 0 1 N N N N N N 15.613 75.534 2.520  -6.806  0.014  1.407  H34 A1IHB 87  
A1IHB H38 H38 H 0 1 N N N N N N 13.965 76.542 0.759  -9.660  -1.634 -1.976 H38 A1IHB 88  
A1IHB H37 H39 H 0 1 N N N N N N 14.229 78.281 0.393  -9.741  -2.615 -0.493 H37 A1IHB 89  
A1IHB H39 H40 H 0 1 N N N N N N 15.441 77.963 -2.417 -12.078 -2.091 -2.409 H39 A1IHB 90  
A1IHB H40 H41 H 0 1 N N N N N N 15.545 76.176 -2.269 -12.159 -3.072 -0.927 H40 A1IHB 91  
A1IHB H41 H42 H 0 1 N N N N N N 14.979 76.854 -4.596 -14.408 -2.253 -1.575 H41 A1IHB 92  
A1IHB H42 H43 H 0 1 N N N N N N 13.834 78.991 -4.025 -13.669 -0.192 -2.739 H42 A1IHB 93  
A1IHB H43 H44 H 0 1 N N N N N N 12.788 77.946 -5.045 -14.882 0.179  -1.491 H43 A1IHB 94  
A1IHB H44 H45 H 0 1 N N N N N N 11.505 78.922 -3.149 -12.991 1.780  -1.397 H44 A1IHB 95  
A1IHB H45 H46 H 0 1 N N N N N N 10.617 76.788 -2.227 -12.446 1.482  1.004  H45 A1IHB 96  
A1IHB H46 H47 H 0 1 N N N N N N 10.908 76.661 -3.995 -14.168 1.156  0.695  H46 A1IHB 97  
A1IHB H47 H48 H 0 1 N N N N N N 11.761 74.651 -2.797 -13.185 -0.579 2.167  H47 A1IHB 98  
A1IHB H49 H49 H 0 1 N N N N N N 14.088 74.718 -3.678 -14.996 -1.199 0.590  H49 A1IHB 99  
A1IHB H48 H50 H 0 1 N N N N N N 12.934 75.456 -4.841 -13.862 -2.551 0.825  H48 A1IHB 100 
A1IHB H50 H51 H 0 1 N N N N N N 12.219 75.760 -0.616 -11.445 -2.094 1.259  H50 A1IHB 101 
A1IHB H51 H52 H 0 1 N N N N N N 13.673 74.896 -1.221 -10.855 -0.417 1.333  H51 A1IHB 102 
A1IHB H52 H53 H 0 1 N N N N N N 13.414 79.168 -1.575 -10.742 0.961  -0.748 H52 A1IHB 103 
A1IHB H53 H54 H 0 1 N N N N N N 12.069 78.245 -0.823 -11.251 0.264  -2.305 H53 A1IHB 104 
# 
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 
A1IHB C   C1  SING N N 1   
A1IHB C1  C2  DOUB Y N 2   
A1IHB C2  C3  SING Y N 3   
A1IHB C4  C3  SING N N 4   
A1IHB C3  C5  DOUB Y N 5   
A1IHB C6  C5  SING Y N 6   
A1IHB C7  C6  SING N N 7   
A1IHB C8  C6  DOUB Y N 8   
A1IHB C1  C8  SING Y N 9   
A1IHB C5  S   SING N N 10  
A1IHB O   S   DOUB N N 11  
A1IHB O1  S   DOUB N N 12  
A1IHB S   N   SING N N 13  
A1IHB N   C9  SING N N 14  
A1IHB C9  C10 DOUB Y N 15  
A1IHB C10 C11 SING Y N 16  
A1IHB C11 C12 DOUB Y N 17  
A1IHB C13 C12 SING Y N 18  
A1IHB C14 C13 DOUB Y N 19  
A1IHB C9  C14 SING Y N 20  
A1IHB C12 N1  SING Y N 21  
A1IHB C15 N1  SING N N 22  
A1IHB C16 C15 SING N N 23  
A1IHB C16 C17 DOUB Y N 24  
A1IHB C17 C18 SING Y N 25  
A1IHB C18 C19 DOUB Y N 26  
A1IHB C19 C20 SING Y N 27  
A1IHB C20 C21 DOUB Y N 28  
A1IHB C21 C16 SING Y N 29  
A1IHB N1  C22 SING Y N 30  
A1IHB C22 C23 SING N N 31  
A1IHB C23 C24 SING N N 32  
A1IHB C24 C25 SING N N 33  
A1IHB C25 C26 SING N N 34  
A1IHB C26 C27 SING N N 35  
A1IHB C27 C28 SING N N 36  
A1IHB C28 C29 SING N N 37  
A1IHB C29 N2  SING N N 38  
A1IHB N2  C30 SING N N 39  
A1IHB C30 O2  DOUB N N 40  
A1IHB C31 C30 SING N N 41  
A1IHB C32 C31 SING N N 42  
A1IHB C32 C33 SING N N 43  
A1IHB C33 C34 SING N N 44  
A1IHB C34 C35 SING N N 45  
A1IHB C35 C36 SING N N 46  
A1IHB C37 C36 SING N N 47  
A1IHB C38 C37 SING N N 48  
A1IHB C39 C38 SING N N 49  
A1IHB C34 C39 SING N N 50  
A1IHB C40 C38 SING N N 51  
A1IHB C32 C40 SING N N 52  
A1IHB C36 C41 SING N N 53  
A1IHB C41 C32 SING N N 54  
A1IHB N3  C22 DOUB Y N 55  
A1IHB C11 N3  SING Y N 56  
A1IHB C7  H7  SING N N 57  
A1IHB C7  H8  SING N N 58  
A1IHB C7  H9  SING N N 59  
A1IHB C8  H10 SING N N 60  
A1IHB N2  H36 SING N N 61  
A1IHB C4  H6  SING N N 62  
A1IHB C4  H4  SING N N 63  
A1IHB C4  H5  SING N N 64  
A1IHB C2  H3  SING N N 65  
A1IHB N   H11 SING N N 66  
A1IHB C   H1  SING N N 67  
A1IHB C   H2  SING N N 68  
A1IHB C   H   SING N N 69  
A1IHB C10 H12 SING N N 70  
A1IHB C13 H13 SING N N 71  
A1IHB C14 H14 SING N N 72  
A1IHB C15 H15 SING N N 73  
A1IHB C15 H16 SING N N 74  
A1IHB C17 H17 SING N N 75  
A1IHB C18 H18 SING N N 76  
A1IHB C19 H19 SING N N 77  
A1IHB C20 H20 SING N N 78  
A1IHB C21 H21 SING N N 79  
A1IHB C23 H22 SING N N 80  
A1IHB C23 H23 SING N N 81  
A1IHB C24 H25 SING N N 82  
A1IHB C24 H24 SING N N 83  
A1IHB C25 H27 SING N N 84  
A1IHB C25 H26 SING N N 85  
A1IHB C26 H28 SING N N 86  
A1IHB C26 H29 SING N N 87  
A1IHB C27 H31 SING N N 88  
A1IHB C27 H30 SING N N 89  
A1IHB C28 H33 SING N N 90  
A1IHB C28 H32 SING N N 91  
A1IHB C29 H35 SING N N 92  
A1IHB C29 H34 SING N N 93  
A1IHB C31 H38 SING N N 94  
A1IHB C31 H37 SING N N 95  
A1IHB C33 H39 SING N N 96  
A1IHB C33 H40 SING N N 97  
A1IHB C34 H41 SING N N 98  
A1IHB C35 H42 SING N N 99  
A1IHB C35 H43 SING N N 100 
A1IHB C36 H44 SING N N 101 
A1IHB C37 H45 SING N N 102 
A1IHB C37 H46 SING N N 103 
A1IHB C38 H47 SING N N 104 
A1IHB C39 H49 SING N N 105 
A1IHB C39 H48 SING N N 106 
A1IHB C40 H50 SING N N 107 
A1IHB C40 H51 SING N N 108 
A1IHB C41 H52 SING N N 109 
A1IHB C41 H53 SING N N 110 
# 
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 
A1IHB InChI            InChI                1.06  "InChI=1S/C42H54N4O3S/c1-29-18-30(2)41(31(3)19-29)50(48,49)45-36-15-16-38-37(23-36)44-39(46(38)28-32-12-8-7-9-13-32)14-10-5-4-6-11-17-43-40(47)27-42-24-33-20-34(25-42)22-35(21-33)26-42/h7-9,12-13,15-16,18-19,23,33-35,45H,4-6,10-11,14,17,20-22,24-28H2,1-3H3,(H,43,47)/t33?,34?,35?,42-" 
A1IHB InChIKey         InChI                1.06  ICJUXBWVXRFIBW-UGDOBHGRSA-N                                                                                                                                                                                                                                                                  
A1IHB SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)CC56CC7CC(CC(C7)C5)C6)nc3c2"                                                                                                                                                                                                  
A1IHB SMILES           CACTVS               3.385 "Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)CC56CC7CC(CC(C7)C5)C6)nc3c2"                                                                                                                                                                                                  
A1IHB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n3Cc4ccccc4)CCCCCCCNC(=O)CC56CC7CC(C5)CC(C7)C6)C"                                                                                                                                                                                                    
A1IHB SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n3Cc4ccccc4)CCCCCCCNC(=O)CC56CC7CC(C5)CC(C7)C6)C"                                                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IHB 
_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-(1-adamantyl)-~{N}-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]ethanamide" 
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loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IHB "Create component" 2024-07-05 PDBE 
A1IHB "Initial release"  2025-02-19 RCSB 
# 
