data_A1IHA
# 
_chem_comp.id                                    A1IHA 
_chem_comp.name                                  "2-(1-adamantyl)-~{N}-[2-[2-[2-oxidanylidene-2-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptylamino]ethoxy]ethoxy]ethyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C48 H65 N5 O6 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                        840.125 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHA 
_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        9FZG 
_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 
A1IHA C1  C1  C 0 1 Y N N N N N 10.485 80.246 0.568  7.107   -4.642 1.981  C1  A1IHA 1   
A1IHA C2  C2  C 0 1 Y N N N N N 9.698  80.055 -0.557 7.543   -3.419 2.458  C2  A1IHA 2   
A1IHA C3  C3  C 0 1 Y N N N N N 8.604  79.198 -0.569 8.722   -2.875 1.987  C3  A1IHA 3   
A1IHA C4  C4  C 0 1 N N N N N N 7.805  79.123 -1.844 9.197   -1.542 2.506  C4  A1IHA 4   
A1IHA C5  C5  C 0 1 Y N N N N N 8.301  78.494 0.620  9.467   -3.552 1.039  C5  A1IHA 5   
A1IHA C6  C6  C 0 1 Y N N N N N 7.977  75.347 -0.981 9.696   -0.928 -0.850 C6  A1IHA 6   
A1IHA C7  C7  C 0 1 Y N N N N N 7.744  74.568 -2.120 10.077  0.268  -0.243 C7  A1IHA 7   
A1IHA N   N1  N 0 1 N N N N N N 7.013  76.370 -0.633 10.602  -1.991 -0.922 N   A1IHA 8   
A1IHA C   C8  C 0 1 N N N N N N 11.643 81.211 0.549  5.817   -5.233 2.490  C   A1IHA 9   
A1IHA O   O1  O 0 1 N N N N N N 6.909  76.549 1.758  11.394  -1.914 1.414  O   A1IHA 10  
A1IHA C10 C9  C 0 1 Y N N N N N 9.920  74.014 -0.482 7.521   -0.008 -1.299 C10 A1IHA 11  
A1IHA C11 C10 C 0 1 Y N N N N N 9.088  75.093 -0.174 8.426   -1.070 -1.377 C11 A1IHA 12  
A1IHA C12 C11 C 0 1 Y N N N N N 11.373 72.423 -0.450 5.828   1.352  -1.395 C12 A1IHA 13  
A1IHA C13 C12 C 0 1 N N N N N N 12.436 71.475 -0.007 4.455   1.900  -1.691 C13 A1IHA 14  
A1IHA C14 C13 C 0 1 N N N N N N 13.685 71.470 -0.876 3.520   1.590  -0.521 C14 A1IHA 15  
A1IHA C15 C14 C 0 1 N N N N N N 14.562 72.687 -0.644 2.126   2.146  -0.821 C15 A1IHA 16  
A1IHA C16 C15 C 0 1 N N N N N N 14.975 72.855 0.805  1.191   1.836  0.350  C16 A1IHA 17  
A1IHA C17 C16 C 0 1 N N N N N N 15.395 74.268 1.182  -0.203  2.392  0.049  C17 A1IHA 18  
A1IHA C18 C17 C 0 1 N N N N N N 16.633 74.769 0.462  -1.139  2.082  1.220  C18 A1IHA 19  
A1IHA C19 C18 C 0 1 N N N N N N 17.208 76.039 1.069  -2.532  2.638  0.919  C19 A1IHA 20  
A1IHA C20 C19 C 0 1 N N N N N N 15.600 77.878 1.350  -4.715  2.739  1.997  C20 A1IHA 21  
A1IHA C21 C20 C 0 1 N N N N N N 15.139 79.225 0.846  -5.637  2.434  3.149  C21 A1IHA 22  
A1IHA C22 C21 C 0 1 N N N N N N 15.493 80.918 -0.782 -7.894  2.716  3.905  C22 A1IHA 23  
A1IHA C23 C22 C 0 1 N N N N N N 16.583 81.417 -1.679 -9.244  3.312  3.499  C23 A1IHA 24  
A1IHA C24 C23 C 0 1 N N N N N N 17.793 80.537 -3.526 -11.009 3.099  1.892  C24 A1IHA 25  
A1IHA C25 C24 C 0 1 N N N N N N 17.618 79.974 -4.910 -11.448 2.288  0.671  C25 A1IHA 26  
A1IHA C26 C25 C 0 1 N N N N N N 15.611 78.718 -5.519 -12.081 -0.006 0.150  C26 A1IHA 27  
A1IHA C27 C26 C 0 1 N N N N N N 14.881 77.395 -5.396 -12.324 -1.436 0.557  C27 A1IHA 28  
A1IHA C28 C27 C 0 1 N N N N N N 13.899 77.277 -4.229 -12.762 -2.247 -0.664 C28 A1IHA 29  
A1IHA C29 C28 C 0 1 N N N N N N 14.652 77.188 -2.887 -13.008 -3.700 -0.250 C29 A1IHA 30  
A1IHA C30 C29 C 0 1 N N N N N N 13.676 77.059 -1.711 -13.447 -4.510 -1.472 C30 A1IHA 31  
A1IHA C31 C30 C 0 1 N N N N N N 12.756 78.281 -1.677 -14.736 -3.917 -2.042 C31 A1IHA 32  
A1IHA C32 C31 C 0 1 N N N N N N 11.971 78.368 -2.986 -14.489 -2.464 -2.456 C32 A1IHA 33  
A1IHA C33 C32 C 0 1 N N N N N N 11.131 77.102 -3.161 -13.391 -2.417 -3.520 C33 A1IHA 34  
A1IHA C34 C33 C 0 1 N N N N N N 12.050 75.879 -3.195 -12.102 -3.011 -2.950 C34 A1IHA 35  
A1IHA C35 C34 C 0 1 N N N N N N 12.837 75.794 -1.886 -12.349 -4.463 -2.536 C35 A1IHA 36  
A1IHA C36 C35 C 0 1 N N N N N N 13.030 76.012 -4.368 -11.664 -2.200 -1.729 C36 A1IHA 37  
A1IHA C37 C36 C 0 1 N N N N N N 12.952 78.494 -4.160 -14.051 -1.653 -1.235 C37 A1IHA 38  
A1IHA C38 C37 C 0 1 N N N N N N 10.611 71.019 -2.446 6.741   3.407  -0.255 C38 A1IHA 39  
A1IHA C39 C38 C 0 1 Y N N N N N 10.641 71.370 -3.915 7.178   4.366  -1.332 C39 A1IHA 40  
A1IHA C40 C39 C 0 1 Y N N N N N 9.680  70.869 -4.784 6.249   4.885  -2.213 C40 A1IHA 41  
A1IHA C41 C40 C 0 1 Y N N N N N 9.641  71.276 -6.111 6.649   5.765  -3.201 C41 A1IHA 42  
A1IHA C42 C41 C 0 1 Y N N N N N 10.573 72.176 -6.588 7.980   6.126  -3.308 C42 A1IHA 43  
A1IHA C43 C42 C 0 1 Y N N N N N 11.550 72.659 -5.742 8.909   5.607  -2.426 C43 A1IHA 44  
A1IHA C44 C43 C 0 1 Y N N N N N 11.585 72.259 -4.415 8.508   4.731  -1.435 C44 A1IHA 45  
A1IHA C45 C44 C 0 1 Y N N N N N 9.082  78.674 1.787  9.031   -4.774 0.563  C45 A1IHA 46  
A1IHA C46 C45 C 0 1 N N N N N N 8.807  78.056 3.134  9.843   -5.513 -0.470 C46 A1IHA 47  
A1IHA C47 C46 C 0 1 Y N N N N N 10.163 79.544 1.719  7.851   -5.319 1.034  C47 A1IHA 48  
A1IHA C8  C47 C 0 1 Y N N N N N 8.566  73.492 -2.425 9.192   1.320  -0.161 C8  A1IHA 49  
A1IHA C9  C48 C 0 1 Y N N N N N 9.636  73.217 -1.579 7.913   1.193  -0.684 C9  A1IHA 50  
A1IHA N1  N2  N 0 1 Y N N N N N 11.031 73.511 0.200  6.237   0.158  -1.709 N1  A1IHA 51  
A1IHA N2  N3  N 0 1 N N N N N N 16.523 77.246 0.623  -3.428  2.342  2.040  N2  A1IHA 52  
A1IHA N3  N4  N 0 1 N N N N N N 16.800 78.769 -4.921 -11.684 0.898  1.067  N3  A1IHA 53  
A1IHA N4  N5  N 0 1 Y N N N N N 10.574 72.177 -1.547 6.819   2.035  -0.762 N4  A1IHA 54  
A1IHA O1  O2  O 0 1 N N N N N N 5.707  78.231 0.408  11.776  -3.950 0.014  O1  A1IHA 55  
A1IHA O2  O3  O 0 1 N N N N N N 15.128 77.427 2.391  -5.132  3.342  1.031  O2  A1IHA 56  
A1IHA O3  O4  O 0 1 N N N N N N 15.732 79.571 -0.394 -6.938  2.953  2.869  O3  A1IHA 57  
A1IHA O4  O5  O 0 1 N N N N N N 16.518 80.763 -2.939 -9.746  2.618  2.355  O4  A1IHA 58  
A1IHA O5  O6  O 0 1 N N N N N N 15.127 79.669 -6.128 -12.242 0.331  -1.004 O5  A1IHA 59  
A1IHA S   S1  S 0 1 N N N N N N 6.868  77.421 0.623  10.971  -2.858 0.439  S   A1IHA 60  
A1IHA H3  H1  H 0 1 N N N N N N 9.945  80.594 -1.460 6.961   -2.890 3.198  H3  A1IHA 61  
A1IHA H6  H2  H 0 1 N N N N N N 8.209  78.324 -2.484 9.991   -1.699 3.236  H6  A1IHA 62  
A1IHA H5  H3  H 0 1 N N N N N N 6.754  78.905 -1.605 9.577   -0.944 1.678  H5  A1IHA 63  
A1IHA H4  H4  H 0 1 N N N N N N 7.869  80.085 -2.374 8.366   -1.020 2.980  H4  A1IHA 64  
A1IHA H8  H5  H 0 1 N N N N N N 6.915  74.807 -2.769 11.072  0.369  0.165  H8  A1IHA 65  
A1IHA H7  H6  H 0 1 N N N N N N 6.149  75.867 -0.607 11.014  -2.221 -1.770 H7  A1IHA 66  
A1IHA H1  H7  H 0 1 N N N N N N 11.293 82.211 0.845  4.992   -4.899 1.862  H1  A1IHA 67  
A1IHA H   H8  H 0 1 N N N N N N 12.416 80.870 1.253  5.880   -6.320 2.461  H   A1IHA 68  
A1IHA H2  H9  H 0 1 N N N N N N 12.066 81.256 -0.466 5.648   -4.906 3.516  H2  A1IHA 69  
A1IHA H10 H10 H 0 1 N N N N N N 9.301  75.723 0.677  8.134   -1.998 -1.847 H10 A1IHA 70  
A1IHA H11 H11 H 0 1 N N N N N N 12.732 71.746 1.017  4.517   2.979  -1.831 H11 A1IHA 71  
A1IHA H12 H12 H 0 1 N N N N N N 12.013 70.460 -0.010 4.067   1.438  -2.598 H12 A1IHA 72  
A1IHA H14 H13 H 0 1 N N N N N N 14.269 70.566 -0.648 3.458   0.511  -0.381 H14 A1IHA 73  
A1IHA H13 H14 H 0 1 N N N N N N 13.379 71.452 -1.932 3.908   2.053  0.387  H13 A1IHA 74  
A1IHA H16 H15 H 0 1 N N N N N N 15.470 72.586 -1.257 2.188   3.225  -0.961 H16 A1IHA 75  
A1IHA H15 H16 H 0 1 N N N N N N 14.006 73.584 -0.956 1.738   1.684  -1.728 H15 A1IHA 76  
A1IHA H17 H17 H 0 1 N N N N N N 14.124 72.569 1.440  1.129   0.757  0.489  H17 A1IHA 77  
A1IHA H18 H18 H 0 1 N N N N N N 15.822 72.181 1.001  1.578   2.299  1.257  H18 A1IHA 78  
A1IHA H19 H19 H 0 1 N N N N N N 14.563 74.948 0.948  -0.141  3.471  -0.090 H19 A1IHA 79  
A1IHA H20 H20 H 0 1 N N N N N N 15.594 74.290 2.264  -0.591  1.930  -0.858 H20 A1IHA 80  
A1IHA H22 H21 H 0 1 N N N N N N 17.402 73.984 0.502  -1.200  1.003  1.359  H22 A1IHA 81  
A1IHA H21 H22 H 0 1 N N N N N N 16.369 74.971 -0.587 -0.751  2.545  2.127  H21 A1IHA 82  
A1IHA H24 H23 H 0 1 N N N N N N 17.124 75.973 2.164  -2.470  3.718  0.780  H24 A1IHA 83  
A1IHA H23 H24 H 0 1 N N N N N N 18.268 76.113 0.786  -2.920  2.176  0.012  H23 A1IHA 84  
A1IHA H27 H25 H 0 1 N N N N N N 14.047 79.200 0.720  -5.699  1.354  3.289  H27 A1IHA 85  
A1IHA H26 H26 H 0 1 N N N N N N 15.405 79.990 1.590  -5.249  2.896  4.057  H26 A1IHA 86  
A1IHA H29 H27 H 0 1 N N N N N N 14.533 80.974 -1.316 -7.553  3.184  4.828  H29 A1IHA 87  
A1IHA H28 H28 H 0 1 N N N N N N 15.449 81.550 0.118  -8.003  1.643  4.060  H28 A1IHA 88  
A1IHA H30 H29 H 0 1 N N N N N N 16.466 82.501 -1.825 -9.949  3.210  4.324  H30 A1IHA 89  
A1IHA H31 H30 H 0 1 N N N N N N 17.559 81.213 -1.214 -9.117  4.367  3.258  H31 A1IHA 90  
A1IHA H32 H31 H 0 1 N N N N N N 18.343 81.488 -3.584 -10.920 4.150  1.617  H32 A1IHA 91  
A1IHA H33 H32 H 0 1 N N N N N N 18.359 79.823 -2.909 -11.751 2.993  2.684  H33 A1IHA 92  
A1IHA H34 H33 H 0 1 N N N N N N 17.135 80.734 -5.542 -12.366 2.711  0.265  H34 A1IHA 93  
A1IHA H35 H34 H 0 1 N N N N N N 18.609 79.732 -5.320 -10.665 2.322  -0.087 H35 A1IHA 94  
A1IHA H37 H35 H 0 1 N N N N N N 14.318 77.233 -6.327 -11.405 -1.860 0.964  H37 A1IHA 95  
A1IHA H38 H36 H 0 1 N N N N N N 15.636 76.603 -5.282 -13.106 -1.470 1.316  H38 A1IHA 96  
A1IHA H40 H37 H 0 1 N N N N N N 15.312 76.308 -2.904 -12.090 -4.123 0.156  H40 A1IHA 97  
A1IHA H39 H38 H 0 1 N N N N N N 15.256 78.097 -2.754 -13.791 -3.733 0.508  H39 A1IHA 98  
A1IHA H41 H39 H 0 1 N N N N N N 14.242 76.998 -0.770 -13.622 -5.545 -1.177 H41 A1IHA 99  
A1IHA H43 H40 H 0 1 N N N N N N 12.054 78.188 -0.835 -15.048 -4.494 -2.912 H43 A1IHA 100 
A1IHA H42 H41 H 0 1 N N N N N N 13.361 79.191 -1.552 -15.518 -3.950 -1.284 H42 A1IHA 101 
A1IHA H44 H42 H 0 1 N N N N N N 11.311 79.248 -2.963 -15.408 -2.041 -2.862 H44 A1IHA 102 
A1IHA H46 H43 H 0 1 N N N N N N 10.429 77.009 -2.320 -13.703 -2.994 -4.390 H46 A1IHA 103 
A1IHA H45 H44 H 0 1 N N N N N N 10.568 77.163 -4.104 -13.216 -1.382 -3.815 H45 A1IHA 104 
A1IHA H47 H45 H 0 1 N N N N N N 11.446 74.968 -3.322 -11.320 -2.977 -3.708 H47 A1IHA 105 
A1IHA H48 H46 H 0 1 N N N N N N 12.137 75.699 -1.043 -11.430 -4.886 -2.130 H48 A1IHA 106 
A1IHA H49 H47 H 0 1 N N N N N N 13.499 74.916 -1.913 -12.661 -5.040 -3.406 H49 A1IHA 107 
A1IHA H51 H48 H 0 1 N N N N N N 13.684 75.128 -4.391 -11.488 -1.165 -2.023 H51 A1IHA 108 
A1IHA H50 H49 H 0 1 N N N N N N 12.460 76.070 -5.307 -10.745 -2.623 -1.322 H50 A1IHA 109 
A1IHA H53 H50 H 0 1 N N N N N N 12.382 78.559 -5.099 -14.833 -1.687 -0.476 H53 A1IHA 110 
A1IHA H52 H51 H 0 1 N N N N N N 13.551 79.408 -4.031 -13.875 -0.619 -1.529 H52 A1IHA 111 
A1IHA H54 H52 H 0 1 N N N N N N 11.512 70.432 -2.214 7.395   3.512  0.612  H54 A1IHA 112 
A1IHA H55 H53 H 0 1 N N N N N N 9.716  70.408 -2.257 5.715   3.630  0.036  H55 A1IHA 113 
A1IHA H56 H54 H 0 1 N N N N N N 8.955  70.155 -4.423 5.209   4.604  -2.130 H56 A1IHA 114 
A1IHA H57 H55 H 0 1 N N N N N N 8.880  70.888 -6.771 5.923   6.170  -3.891 H57 A1IHA 115 
A1IHA H58 H56 H 0 1 N N N N N N 10.537 72.500 -7.618 8.293   6.813  -4.080 H58 A1IHA 116 
A1IHA H59 H57 H 0 1 N N N N N N 12.290 73.351 -6.115 9.948   5.889  -2.509 H59 A1IHA 117 
A1IHA H60 H58 H 0 1 N N N N N N 12.355 72.643 -3.762 9.234   4.326  -0.746 H60 A1IHA 118 
A1IHA H61 H59 H 0 1 N N N N N N 9.345  77.100 3.216  10.641  -6.068 0.023  H61 A1IHA 119 
A1IHA H63 H60 H 0 1 N N N N N N 9.148  78.738 3.927  9.198   -6.207 -1.010 H63 A1IHA 120 
A1IHA H62 H61 H 0 1 N N N N N N 7.727  77.879 3.242  10.276  -4.799 -1.171 H62 A1IHA 121 
A1IHA H64 H62 H 0 1 N N N N N N 10.777 79.679 2.598  7.511   -6.274 0.661  H64 A1IHA 122 
A1IHA H9  H63 H 0 1 N N N N N N 8.380  72.883 -3.297 9.493   2.244  0.312  H9  A1IHA 123 
A1IHA H25 H64 H 0 1 N N N N N N 16.757 77.620 -0.275 -3.095  1.860  2.813  H25 A1IHA 124 
A1IHA H36 H65 H 0 1 N N N N N N 17.144 77.950 -4.463 -11.555 0.628  1.990  H36 A1IHA 125 
# 
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 
A1IHA C   C1  SING N N 1   
A1IHA C1  C2  DOUB Y N 2   
A1IHA C2  C3  SING Y N 3   
A1IHA C4  C3  SING N N 4   
A1IHA C3  C5  DOUB Y N 5   
A1IHA C5  S   SING N N 6   
A1IHA O   S   DOUB N N 7   
A1IHA O1  S   DOUB N N 8   
A1IHA S   N   SING N N 9   
A1IHA N   C6  SING N N 10  
A1IHA C6  C7  DOUB Y N 11  
A1IHA C7  C8  SING Y N 12  
A1IHA C8  C9  DOUB Y N 13  
A1IHA C9  C10 SING Y N 14  
A1IHA C11 C10 DOUB Y N 15  
A1IHA C6  C11 SING Y N 16  
A1IHA C10 N1  SING Y N 17  
A1IHA N1  C12 DOUB Y N 18  
A1IHA C12 C13 SING N N 19  
A1IHA C13 C14 SING N N 20  
A1IHA C14 C15 SING N N 21  
A1IHA C15 C16 SING N N 22  
A1IHA C16 C17 SING N N 23  
A1IHA C17 C18 SING N N 24  
A1IHA C18 C19 SING N N 25  
A1IHA C19 N2  SING N N 26  
A1IHA N2  C20 SING N N 27  
A1IHA O2  C20 DOUB N N 28  
A1IHA C20 C21 SING N N 29  
A1IHA C21 O3  SING N N 30  
A1IHA O3  C22 SING N N 31  
A1IHA C22 C23 SING N N 32  
A1IHA C23 O4  SING N N 33  
A1IHA O4  C24 SING N N 34  
A1IHA C24 C25 SING N N 35  
A1IHA C25 N3  SING N N 36  
A1IHA N3  C26 SING N N 37  
A1IHA C26 O5  DOUB N N 38  
A1IHA C27 C26 SING N N 39  
A1IHA C28 C27 SING N N 40  
A1IHA C28 C29 SING N N 41  
A1IHA C29 C30 SING N N 42  
A1IHA C30 C31 SING N N 43  
A1IHA C31 C32 SING N N 44  
A1IHA C32 C33 SING N N 45  
A1IHA C33 C34 SING N N 46  
A1IHA C35 C34 SING N N 47  
A1IHA C30 C35 SING N N 48  
A1IHA C34 C36 SING N N 49  
A1IHA C36 C28 SING N N 50  
A1IHA C32 C37 SING N N 51  
A1IHA C37 C28 SING N N 52  
A1IHA N4  C12 SING Y N 53  
A1IHA C9  N4  SING Y N 54  
A1IHA C38 N4  SING N N 55  
A1IHA C39 C38 SING N N 56  
A1IHA C39 C40 DOUB Y N 57  
A1IHA C40 C41 SING Y N 58  
A1IHA C41 C42 DOUB Y N 59  
A1IHA C42 C43 SING Y N 60  
A1IHA C43 C44 DOUB Y N 61  
A1IHA C44 C39 SING Y N 62  
A1IHA C45 C5  SING Y N 63  
A1IHA C46 C45 SING N N 64  
A1IHA C47 C45 DOUB Y N 65  
A1IHA C1  C47 SING Y N 66  
A1IHA C2  H3  SING N N 67  
A1IHA C4  H6  SING N N 68  
A1IHA C4  H5  SING N N 69  
A1IHA C4  H4  SING N N 70  
A1IHA C7  H8  SING N N 71  
A1IHA N   H7  SING N N 72  
A1IHA C   H1  SING N N 73  
A1IHA C   H   SING N N 74  
A1IHA C   H2  SING N N 75  
A1IHA C11 H10 SING N N 76  
A1IHA C13 H11 SING N N 77  
A1IHA C13 H12 SING N N 78  
A1IHA C14 H14 SING N N 79  
A1IHA C14 H13 SING N N 80  
A1IHA C15 H16 SING N N 81  
A1IHA C15 H15 SING N N 82  
A1IHA C16 H17 SING N N 83  
A1IHA C16 H18 SING N N 84  
A1IHA C17 H19 SING N N 85  
A1IHA C17 H20 SING N N 86  
A1IHA C18 H22 SING N N 87  
A1IHA C18 H21 SING N N 88  
A1IHA C19 H24 SING N N 89  
A1IHA C19 H23 SING N N 90  
A1IHA C21 H27 SING N N 91  
A1IHA C21 H26 SING N N 92  
A1IHA C22 H29 SING N N 93  
A1IHA C22 H28 SING N N 94  
A1IHA C23 H30 SING N N 95  
A1IHA C23 H31 SING N N 96  
A1IHA C24 H32 SING N N 97  
A1IHA C24 H33 SING N N 98  
A1IHA C25 H34 SING N N 99  
A1IHA C25 H35 SING N N 100 
A1IHA C27 H37 SING N N 101 
A1IHA C27 H38 SING N N 102 
A1IHA C29 H40 SING N N 103 
A1IHA C29 H39 SING N N 104 
A1IHA C30 H41 SING N N 105 
A1IHA C31 H43 SING N N 106 
A1IHA C31 H42 SING N N 107 
A1IHA C32 H44 SING N N 108 
A1IHA C33 H46 SING N N 109 
A1IHA C33 H45 SING N N 110 
A1IHA C34 H47 SING N N 111 
A1IHA C35 H48 SING N N 112 
A1IHA C35 H49 SING N N 113 
A1IHA C36 H51 SING N N 114 
A1IHA C36 H50 SING N N 115 
A1IHA C37 H53 SING N N 116 
A1IHA C37 H52 SING N N 117 
A1IHA C38 H54 SING N N 118 
A1IHA C38 H55 SING N N 119 
A1IHA C40 H56 SING N N 120 
A1IHA C41 H57 SING N N 121 
A1IHA C42 H58 SING N N 122 
A1IHA C43 H59 SING N N 123 
A1IHA C44 H60 SING N N 124 
A1IHA C46 H61 SING N N 125 
A1IHA C46 H63 SING N N 126 
A1IHA C46 H62 SING N N 127 
A1IHA C47 H64 SING N N 128 
A1IHA C8  H9  SING N N 129 
A1IHA N2  H25 SING N N 130 
A1IHA N3  H36 SING N N 131 
# 
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 
A1IHA InChI            InChI                1.06  "InChI=1S/C48H65N5O6S/c1-34-22-35(2)47(36(3)23-34)60(56,57)52-41-15-16-43-42(27-41)51-44(53(43)32-37-12-8-7-9-13-37)14-10-5-4-6-11-17-49-46(55)33-59-21-20-58-19-18-50-45(54)31-48-28-38-24-39(29-48)26-40(25-38)30-48/h7-9,12-13,15-16,22-23,27,38-40,52H,4-6,10-11,14,17-21,24-26,28-33H2,1-3H3,(H,49,55)(H,50,54)/t38?,39?,40?,48-" 
A1IHA InChIKey         InChI                1.06  IJAYHYHHCUGBHR-JBJVHCDMSA-N                                                                                                                                                                                                                                                                                                            
A1IHA SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)COCCOCCNC(=O)CC56CC7CC(CC(C7)C5)C6)nc3c2"                                                                                                                                                                                                                               
A1IHA SMILES           CACTVS               3.385 "Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)COCCOCCNC(=O)CC56CC7CC(CC(C7)C5)C6)nc3c2"                                                                                                                                                                                                                               
A1IHA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n3Cc4ccccc4)CCCCCCCNC(=O)COCCOCCNC(=O)CC56CC7CC(C5)CC(C7)C6)C"                                                                                                                                                                                                                                 
A1IHA SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n3Cc4ccccc4)CCCCCCCNC(=O)COCCOCCNC(=O)CC56CC7CC(C5)CC(C7)C6)C"                                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IHA 
_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}-[2-[2-[2-oxidanylidene-2-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptylamino]ethoxy]ethoxy]ethyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IHA "Create component" 2024-07-05 PDBE 
A1IHA "Initial release"  2025-02-19 RCSB 
# 
