data_A1H80
# 
_chem_comp.id                                    A1H80 
_chem_comp.name                                  "1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C62 H85 N11 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Meropenem, bound form" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-22 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        1128.473 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H80 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9F1M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H80 C1  C1  C 0 1 N N N N N N 35.501 9.098  27.688 -1.534  7.385  -0.666 C1  A1H80 1   
A1H80 C3  C2  C 0 1 N N N N N N 33.825 7.503  28.558 -3.803  6.619  -0.309 C3  A1H80 2   
A1H80 C4  C3  C 0 1 N N N N N N 34.540 7.186  29.856 -5.271  6.994  -0.526 C4  A1H80 3   
A1H80 C5  C4  C 0 1 N N N N N N 33.946 6.012  30.607 -6.158  5.794  -0.190 C5  A1H80 4   
A1H80 O6  O1  O 0 1 N N N N N N 32.687 6.435  31.157 -7.529  6.144  -0.393 O6  A1H80 5   
A1H80 C7  C5  C 0 1 Y N N N N N 31.536 6.117  30.479 -8.455  5.183  -0.137 C7  A1H80 6   
A1H80 C9  C6  C 0 1 Y N N N N N 29.208 6.509  30.083 -10.744 4.476  -0.052 C9  A1H80 7   
A1H80 C11 C7  C 0 1 N N N N N N 27.933 5.257  28.309 -11.368 2.161  0.667  C11 A1H80 8   
A1H80 C15 C8  C 0 1 Y N N N N N 27.355 9.194  26.619 -14.572 -0.718 -0.118 C15 A1H80 9   
A1H80 C16 C9  C 0 1 Y N N N N N 28.445 9.136  25.755 -13.575 -1.637 0.254  C16 A1H80 10  
A1H80 C18 C10 C 0 1 N N N N N N 29.976 7.183  24.998 -11.041 -1.518 0.383  C18 A1H80 11  
A1H80 C21 C11 C 0 1 N N N N N N 31.140 8.974  21.815 -8.686  -3.543 -1.737 C21 A1H80 12  
A1H80 C22 C12 C 0 1 N N N N N N 30.984 8.739  20.323 -7.330  -4.158 -1.383 C22 A1H80 13  
A1H80 N23 N1  N 0 1 N N N N N N 31.579 7.416  19.998 -6.369  -3.085 -1.092 N23 A1H80 14  
A1H80 C25 C13 C 0 1 N N N N N N 30.937 6.531  22.184 -8.190  -1.639 -0.327 C25 A1H80 15  
A1H80 C26 C14 C 0 1 N N N N N N 31.757 7.189  18.527 -5.034  -3.634 -0.820 C26 A1H80 16  
A1H80 C10 C15 C 0 1 Y N N N N N 29.192 5.545  29.087 -10.341 3.227  0.384  C10 A1H80 17  
A1H80 C12 C16 C 0 1 N N N N N N 28.089 5.667  26.851 -11.627 1.352  -0.606 C12 A1H80 18  
A1H80 C13 C17 C 0 1 Y N N N N N 28.019 7.141  26.641 -12.655 0.286  -0.323 C13 A1H80 19  
A1H80 C19 C18 C 0 1 N N N N N N 30.699 8.136  24.061 -10.487 -2.164 -0.889 C19 A1H80 20  
A1H80 C24 C19 C 0 1 N N N N N N 30.790 6.348  20.679 -6.834  -2.254 0.028  C24 A1H80 21  
A1H80 C27 C20 C 0 1 N N N N N N 30.524 7.179  17.631 -4.030  -2.510 -0.770 C27 A1H80 22  
A1H80 C68 C21 C 0 1 Y N N N N N 28.858 10.246 25.031 -13.925 -2.919 0.658  C68 A1H80 23  
A1H80 C69 C22 C 0 1 Y N N N N N 28.158 11.429 25.185 -15.239 -3.291 0.695  C69 A1H80 24  
A1H80 C70 C23 C 0 1 Y N N N N N 27.057 11.513 26.041 -16.242 -2.389 0.328  C70 A1H80 25  
A1H80 C71 C24 C 0 1 Y N N N N N 26.655 10.394 26.770 -15.913 -1.104 -0.078 C71 A1H80 26  
A1H80 C72 C25 C 0 1 Y N N N N N 26.243 12.756 26.073 -17.666 -2.808 0.373  C72 A1H80 27  
A1H80 C73 C26 C 0 1 Y N N N N N 24.832 12.911 25.890 -18.575 -2.953 -0.713 C73 A1H80 28  
A1H80 C76 C27 C 0 1 Y N N N N N 26.714 14.021 26.240 -18.411 -3.150 1.465  C76 A1H80 29  
A1H80 C77 C28 C 0 1 N N N N N N 28.061 14.604 26.455 -17.950 -3.181 2.900  C77 A1H80 30  
A1H80 C78 C29 C 0 1 N N N N N N 23.778 11.882 25.636 -18.286 -2.710 -2.172 C78 A1H80 31  
A1H80 C79 C30 C 0 1 Y N N N N N 30.370 4.872  28.801 -8.996  2.950  0.548  C79 A1H80 32  
A1H80 C8  C31 C 0 1 Y N N N N N 30.367 6.798  30.779 -9.804  5.454  -0.312 C8  A1H80 33  
A1H80 C80 C32 C 0 1 Y N N N N N 31.537 5.151  29.489 -8.053  3.927  0.295  C80 A1H80 34  
A1H80 C81 C33 C 0 1 N N N N N N 33.202 9.159  26.850 -3.174  8.873  0.313  C81 A1H80 35  
A1H80 N14 N2  N 0 1 Y N N N N N 27.105 7.933  27.165 -13.940 0.436  -0.455 N14 A1H80 36  
A1H80 N17 N3  N 0 1 Y N N N N N 28.867 7.790  25.782 -12.373 -0.971 0.112  N17 A1H80 37  
A1H80 N2  N4  N 0 1 N N N N N N 34.068 8.879  28.028 -2.951  7.771  -0.632 N2  A1H80 38  
A1H80 N20 N5  N 0 1 N N N N N N 30.441 7.890  22.592 -9.151  -2.712 -0.617 N20 A1H80 39  
A1H80 N74 N6  N 0 1 Y N N N N N 24.496 14.172 25.945 -19.704 -3.338 -0.194 N74 A1H80 40  
A1H80 O28 O2  O 0 1 N N N N N N 29.645 6.324  17.741 -4.392  -1.366 -0.943 O28 A1H80 41  
A1H80 O75 O3  O 0 1 Y N N N N N 25.693 14.891 26.169 -19.633 -3.452 1.007  O75 A1H80 42  
A1H80 CC  C34 C 0 1 N N N N N N 28.494 9.656  13.803 0.655   -1.117 -0.150 CC  A1H80 43  
A1H80 CB  C35 C 0 1 N N N N N N 29.570 9.521  14.876 -0.364  -2.257 -0.201 CB  A1H80 44  
A1H80 CA  C36 C 0 1 N N N N N N 29.426 8.273  15.733 -1.755  -1.686 -0.484 CA  A1H80 45  
A1H80 N29 N7  N 0 1 N N N N N N 30.503 8.136  16.704 -2.730  -2.778 -0.533 N29 A1H80 46  
A1H80 H1  H1  H 0 1 N N N N N N 36.124 8.886  28.570 -1.240  6.995  0.309  H1  A1H80 47  
A1H80 H2  H2  H 0 1 N N N N N N 35.789 8.427  26.866 -1.385  6.616  -1.424 H2  A1H80 48  
A1H80 H3  H3  H 0 1 N N N N N N 35.648 10.143 27.377 -0.925  8.256  -0.907 H3  A1H80 49  
A1H80 H4  H4  H 0 1 N N N N N N 32.744 7.387  28.726 -3.651  6.335  0.732  H4  A1H80 50  
A1H80 H5  H5  H 0 1 N N N N N N 34.158 6.780  27.799 -3.542  5.782  -0.956 H5  A1H80 51  
A1H80 H6  H6  H 0 1 N N N N N N 35.591 6.956  29.626 -5.531  7.831  0.121  H6  A1H80 52  
A1H80 H7  H7  H 0 1 N N N N N N 34.492 8.073  30.505 -5.423  7.278  -1.568 H7  A1H80 53  
A1H80 H8  H8  H 0 1 N N N N N N 33.789 5.168  29.919 -5.898  4.956  -0.837 H8  A1H80 54  
A1H80 H9  H9  H 0 1 N N N N N N 34.624 5.704  31.417 -6.006  5.510  0.851  H9  A1H80 55  
A1H80 H10 H10 H 0 1 N N N N N N 28.300 7.043  30.319 -11.795 4.686  -0.189 H10 A1H80 56  
A1H80 H11 H11 H 0 1 N N N N N N 27.098 5.819  28.754 -10.998 1.499  1.449  H11 A1H80 57  
A1H80 H12 H12 H 0 1 N N N N N N 27.717 4.179  28.359 -12.296 2.629  0.995  H12 A1H80 58  
A1H80 H13 H13 H 0 1 N N N N N N 29.558 6.363  24.395 -11.109 -2.268 1.171  H13 A1H80 59  
A1H80 H14 H14 H 0 1 N N N N N N 30.713 6.778  25.707 -10.377 -0.716 0.702  H14 A1H80 60  
A1H80 H15 H15 H 0 1 N N N N N N 32.209 8.973  22.072 -8.583  -2.926 -2.629 H15 A1H80 61  
A1H80 H16 H16 H 0 1 N N N N N N 30.701 9.948  22.077 -9.408  -4.338 -1.925 H16 A1H80 62  
A1H80 H17 H17 H 0 1 N N N N N N 31.506 9.530  19.765 -7.438  -4.797 -0.506 H17 A1H80 63  
A1H80 H18 H18 H 0 1 N N N N N N 29.917 8.744  20.055 -6.969  -4.752 -2.223 H18 A1H80 64  
A1H80 H20 H20 H 0 1 N N N N N N 30.350 5.759  22.703 -8.551  -1.046 0.514  H20 A1H80 65  
A1H80 H21 H21 H 0 1 N N N N N N 31.997 6.433  22.460 -8.082  -1.000 -1.203 H21 A1H80 66  
A1H80 H22 H22 H 0 1 N N N N N N 32.251 6.213  18.408 -5.043  -4.156 0.136  H22 A1H80 67  
A1H80 H23 H23 H 0 1 N N N N N N 32.420 7.984  18.155 -4.759  -4.331 -1.612 H23 A1H80 68  
A1H80 H24 H24 H 0 1 N N N N N N 27.286 5.193  26.267 -11.997 2.014  -1.388 H24 A1H80 69  
A1H80 H25 H25 H 0 1 N N N N N N 29.065 5.309  26.490 -10.700 0.884  -0.934 H25 A1H80 70  
A1H80 H26 H26 H 0 1 N N N N N N 31.780 8.040  24.240 -11.151 -2.967 -1.208 H26 A1H80 71  
A1H80 H27 H27 H 0 1 N N N N N N 30.378 9.161  24.299 -10.418 -1.414 -1.677 H27 A1H80 72  
A1H80 H28 H28 H 0 1 N N N N N N 29.730 6.431  20.396 -6.937  -2.871 0.920  H28 A1H80 73  
A1H80 H29 H29 H 0 1 N N N N N N 31.172 5.359  20.385 -6.113  -1.460 0.215  H29 A1H80 74  
A1H80 H30 H30 H 0 1 N N N N N N 29.705 10.187 24.364 -13.158 -3.623 0.943  H30 A1H80 75  
A1H80 H31 H31 H 0 1 N N N N N N 28.468 12.304 24.633 -15.505 -4.289 1.009  H31 A1H80 76  
A1H80 H32 H32 H 0 1 N N N N N N 25.813 10.454 27.443 -16.688 -0.406 -0.357 H32 A1H80 77  
A1H80 H33 H33 H 0 1 N N N N N N 27.981 15.699 26.521 -18.124 -2.208 3.359  H33 A1H80 78  
A1H80 H34 H34 H 0 1 N N N N N N 28.486 14.210 27.390 -18.507 -3.944 3.444  H34 A1H80 79  
A1H80 H35 H35 H 0 1 N N N N N N 28.716 14.335 25.613 -16.886 -3.414 2.935  H35 A1H80 80  
A1H80 H36 H36 H 0 1 N N N N N N 22.802 12.376 25.525 -18.502 -1.670 -2.417 H36 A1H80 81  
A1H80 H37 H37 H 0 1 N N N N N N 24.018 11.332 24.714 -17.236 -2.921 -2.375 H37 A1H80 82  
A1H80 H38 H38 H 0 1 N N N N N N 23.739 11.180 26.482 -18.912 -3.364 -2.780 H38 A1H80 83  
A1H80 H39 H39 H 0 1 N N N N N N 30.376 4.117  28.028 -8.683  1.971  0.880  H39 A1H80 84  
A1H80 H40 H40 H 0 1 N N N N N N 30.361 7.551  31.553 -10.120 6.430  -0.652 H40 A1H80 85  
A1H80 H41 H41 H 0 1 N N N N N N 32.446 4.617  29.254 -7.003  3.714  0.432  H41 A1H80 86  
A1H80 H42 H42 H 0 1 N N N N N N 32.149 8.992  27.120 -2.583  9.737  0.010  H42 A1H80 87  
A1H80 H43 H43 H 0 1 N N N N N N 33.338 10.204 26.535 -4.231  9.139  0.319  H43 A1H80 88  
A1H80 H44 H44 H 0 1 N N N N N N 33.479 8.488  26.024 -2.873  8.559  1.313  H44 A1H80 89  
A1H80 H47 H47 H 0 1 N N N N N N 27.504 9.700  14.280 0.381   -0.420 0.641  H47 A1H80 90  
A1H80 CD  CD  C 0 1 N N N N N N 28.538 8.788  13.128 2.046   -1.689 0.132  CD  A1H80 91  
A1H80 H49 H49 H 0 1 N N N N N N 28.664 10.577 13.227 0.664   -0.595 -1.107 H49 A1H80 92  
A1H80 H50 H50 H 0 1 N N N N N N 30.552 9.491  14.381 -0.090  -2.955 -0.993 H50 A1H80 93  
A1H80 H51 H51 H 0 1 N N N N N N 29.517 10.401 15.533 -0.373  -2.780 0.755  H51 A1H80 94  
A1H80 H52 H52 H 0 1 N N N N N N 28.469 8.324  16.273 -2.029  -0.989 0.308  H52 A1H80 95  
A1H80 H53 H53 H 0 1 N N N N N N 29.430 7.391  15.075 -1.746  -1.164 -1.441 H53 A1H80 96  
A1H80 H54 H54 H 0 1 N N N N N N 31.260 8.789  16.674 -2.441  -3.694 -0.394 H54 A1H80 97  
A1H80 CE  CE  C 0 1 N N N N N N ?      ?      ?      3.065   -0.548 0.183  CE  A1H80 98  
A1H80 CF  CF  C 0 1 N N N N N N ?      ?      ?      4.456   -1.119 0.466  CF  A1H80 99  
A1H80 H19 H19 H 0 1 N N N N N N 29.230 9.029  12.308 2.037   -2.211 1.089  H19 A1H80 100 
A1H80 H45 H45 H 0 1 N N N N N N 28.929 7.932  13.698 2.320   -2.386 -0.660 H45 A1H80 101 
A1H80 H46 H46 H 0 1 N N N N N N ?      ?      ?      3.074   -0.026 -0.774 H46 A1H80 102 
A1H80 H48 H48 H 0 1 N N N N N N ?      ?      ?      2.791   0.149  0.975  H48 A1H80 103 
A1H80 H55 H55 H 0 1 N N N N N N ?      ?      ?      4.447   -1.642 1.423  H55 A1H80 104 
A1H80 H56 H56 H 0 1 N N N N N N ?      ?      ?      4.730   -1.817 -0.326 H56 A1H80 105 
A1H80 CG  CG  C 0 1 N N N N N N ?      ?      ?      5.459   0.004  0.516  CG  A1H80 106 
A1H80 NH  N8  N 0 1 N N N N N N ?      ?      ?      6.759   -0.264 0.753  NH  A1H80 107 
A1H80 OG  O4  O 0 1 N N N N N N ?      ?      ?      5.098   1.148  0.343  OG  A1H80 108 
A1H80 CK3 C41 C 0 1 N N N N N N ?      ?      ?      8.043   0.333  3.231  CK3 A1H80 109 
A1H80 CJ  C42 C 0 1 N N N N N N ?      ?      ?      7.754   1.432  2.208  CJ  A1H80 110 
A1H80 CM  C43 C 0 1 N N N N N N ?      ?      ?      9.103   0.294  0.466  CM  A1H80 111 
A1H80 CK2 C44 C 0 1 N N N N N N ?      ?      ?      8.843   2.503  2.287  CK2 A1H80 112 
A1H80 CL  C45 C 0 1 N N N N N N ?      ?      ?      7.734   0.828  0.802  CL  A1H80 113 
A1H80 NN  NN  N 0 1 N N N N N N ?      ?      ?      9.969   1.053  -0.233 NN  A1H80 114 
A1H80 OM  OM  O 0 1 N N N N N N ?      ?      ?      9.425   -0.819 0.825  OM  A1H80 115 
A1H80 CO  CO  C 0 1 N N N N N N ?      ?      ?      9.746   2.450  -0.650 CO  A1H80 116 
A1H80 CP  CP  C 0 1 N N N N N N ?      ?      ?      10.666  2.648  -1.880 CP  A1H80 117 
A1H80 CQ  CQ  C 0 1 N N N N N N ?      ?      ?      11.910  1.814  -1.477 CQ  A1H80 118 
A1H80 CR  CR  C 0 1 N N N N N N ?      ?      ?      11.297  0.628  -0.701 CR  A1H80 119 
A1H80 OP  OP  O 0 1 N N N N N N ?      ?      ?      10.060  2.125  -3.064 OP  A1H80 120 
A1H80 CS  CS  C 0 1 N N N N N N ?      ?      ?      12.173  0.276  0.473  CS  A1H80 121 
A1H80 OS  OS  O 0 1 N N N N N N ?      ?      ?      11.737  0.357  1.602  OS  A1H80 122 
A1H80 NT  NT  N 0 1 N N N N N N ?      ?      ?      13.442  -0.130 0.269  NT  A1H80 123 
A1H80 CU  CU  C 0 1 N N N N N N ?      ?      ?      14.294  -0.472 1.411  CU  A1H80 124 
A1H80 CV  CV  C 0 1 Y N N N N N ?      ?      ?      15.654  -0.891 0.915  CV  A1H80 125 
A1H80 CW  CW  C 0 1 Y N N N N N ?      ?      ?      16.649  0.055  0.751  CW  A1H80 126 
A1H80 CX  CX  C 0 1 Y N N N N N ?      ?      ?      17.897  -0.322 0.297  CX  A1H80 127 
A1H80 CY  CY  C 0 1 Y N N N N N ?      ?      ?      18.153  -1.662 0.004  CY  A1H80 128 
A1H80 CZ  CZ  C 0 1 Y N N N N N ?      ?      ?      17.145  -2.612 0.171  CZ  A1H80 129 
A1H80 CZZ CZZ C 0 1 Y N N N N N ?      ?      ?      15.903  -2.222 0.631  CZZ A1H80 130 
A1H80 CAZ CAZ C 0 1 Y N N N N N ?      ?      ?      19.487  -2.073 -0.484 CAZ A1H80 131 
A1H80 CEZ CEZ C 0 1 Y N N N N N ?      ?      ?      20.217  -3.111 -0.022 CEZ A1H80 132 
A1H80 NDZ NDZ N 0 1 Y N N N N N ?      ?      ?      21.375  -3.267 -0.626 NDZ A1H80 133 
A1H80 CCZ CCZ C 0 1 Y N N N N N ?      ?      ?      21.670  -2.431 -1.564 CCZ A1H80 134 
A1H80 SBZ SBZ S 0 1 Y N N N N N ?      ?      ?      20.404  -1.301 -1.775 SBZ A1H80 135 
A1H80 CFZ CFZ C 0 1 N N N N N N ?      ?      ?      19.746  -4.014 1.089  CFZ A1H80 136 
A1H80 CK1 CK1 C 0 1 N N N N N N ?      ?      ?      6.394   2.065  2.510  CK1 A1H80 137 
A1H80 H57 H57 H 0 1 N N N N N N ?      ?      ?      7.048   -1.179 0.892  H57 A1H80 138 
A1H80 H58 H58 H 0 1 N N N N N N ?      ?      ?      8.057   0.763  4.233  H58 A1H80 139 
A1H80 H59 H59 H 0 1 N N N N N N ?      ?      ?      7.267   -0.430 3.175  H59 A1H80 140 
A1H80 H60 H60 H 0 1 N N N N N N ?      ?      ?      9.012   -0.118 3.016  H60 A1H80 141 
A1H80 H61 H61 H 0 1 N N N N N N ?      ?      ?      9.820   2.039  2.153  H61 A1H80 142 
A1H80 H62 H62 H 0 1 N N N N N N ?      ?      ?      8.682   3.244  1.504  H62 A1H80 143 
A1H80 H63 H63 H 0 1 N N N N N N ?      ?      ?      8.804   2.990  3.262  H63 A1H80 144 
A1H80 H64 H64 H 0 1 N N N N N N ?      ?      ?      7.457   1.596  0.080  H64 A1H80 145 
A1H80 H65 H65 H 0 1 N N N N N N ?      ?      ?      8.703   2.600  -0.929 H65 A1H80 146 
A1H80 H66 H66 H 0 1 N N N N N N ?      ?      ?      10.028  3.134  0.149  H66 A1H80 147 
A1H80 H67 H67 H 0 1 N N N N N N ?      ?      ?      10.926  3.699  -2.008 H67 A1H80 148 
A1H80 H68 H68 H 0 1 N N N N N N ?      ?      ?      12.444  1.464  -2.361 H68 A1H80 149 
A1H80 H69 H69 H 0 1 N N N N N N ?      ?      ?      12.570  2.392  -0.831 H69 A1H80 150 
A1H80 H70 H70 H 0 1 N N N N N N ?      ?      ?      11.194  -0.233 -1.361 H70 A1H80 151 
A1H80 H71 H71 H 0 1 N N N N N N ?      ?      ?      9.226   2.552  -3.300 H71 A1H80 152 
A1H80 H72 H72 H 0 1 N N N N N N ?      ?      ?      13.792  -0.194 -0.633 H72 A1H80 153 
A1H80 H73 H73 H 0 1 N N N N N N ?      ?      ?      14.397  0.396  2.061  H73 A1H80 154 
A1H80 H74 H74 H 0 1 N N N N N N ?      ?      ?      13.842  -1.292 1.969  H74 A1H80 155 
A1H80 H75 H75 H 0 1 N N N N N N ?      ?      ?      16.450  1.092  0.978  H75 A1H80 156 
A1H80 H76 H76 H 0 1 N N N N N N ?      ?      ?      18.673  0.418  0.169  H76 A1H80 157 
A1H80 H77 H77 H 0 1 N N N N N N ?      ?      ?      17.337  -3.651 -0.054 H77 A1H80 158 
A1H80 H78 H78 H 0 1 N N N N N N ?      ?      ?      15.122  -2.957 0.761  H78 A1H80 159 
A1H80 H79 H79 H 0 1 N N N N N N ?      ?      ?      22.585  -2.445 -2.138 H79 A1H80 160 
A1H80 H80 H80 H 0 1 N N N N N N ?      ?      ?      19.248  -4.885 0.663  H80 A1H80 161 
A1H80 H81 H81 H 0 1 N N N N N N ?      ?      ?      20.602  -4.338 1.681  H81 A1H80 162 
A1H80 H82 H82 H 0 1 N N N N N N ?      ?      ?      19.048  -3.471 1.726  H82 A1H80 163 
A1H80 H83 H83 H 0 1 N N N N N N ?      ?      ?      6.407   2.495  3.511  H83 A1H80 164 
A1H80 H84 H84 H 0 1 N N N N N N ?      ?      ?      6.187   2.848  1.780  H84 A1H80 165 
A1H80 H85 H85 H 0 1 N N N N N N ?      ?      ?      5.617   1.302  2.453  H85 A1H80 166 
# 
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 
A1H80 CC  CB  SING N N 1   
A1H80 CB  CA  SING N N 2   
A1H80 CA  N29 SING N N 3   
A1H80 N29 C27 SING N N 4   
A1H80 C27 O28 DOUB N N 5   
A1H80 C27 C26 SING N N 6   
A1H80 C26 N23 SING N N 7   
A1H80 N23 C22 SING N N 8   
A1H80 N23 C24 SING N N 9   
A1H80 C22 C21 SING N N 10  
A1H80 C24 C25 SING N N 11  
A1H80 C21 N20 SING N N 12  
A1H80 C25 N20 SING N N 13  
A1H80 N20 C19 SING N N 14  
A1H80 C19 C18 SING N N 15  
A1H80 C18 N17 SING N N 16  
A1H80 C68 C69 DOUB Y N 17  
A1H80 C68 C16 SING Y N 18  
A1H80 C69 C70 SING Y N 19  
A1H80 C78 C73 SING N N 20  
A1H80 C16 N17 SING Y N 21  
A1H80 C16 C15 DOUB Y N 22  
A1H80 N17 C13 SING Y N 23  
A1H80 C73 N74 DOUB Y N 24  
A1H80 C73 C72 SING Y N 25  
A1H80 N74 O75 SING Y N 26  
A1H80 C70 C72 SING N N 27  
A1H80 C70 C71 DOUB Y N 28  
A1H80 C72 C76 DOUB Y N 29  
A1H80 O75 C76 SING Y N 30  
A1H80 C76 C77 SING N N 31  
A1H80 C15 C71 SING Y N 32  
A1H80 C15 N14 SING Y N 33  
A1H80 C13 C12 SING N N 34  
A1H80 C13 N14 DOUB Y N 35  
A1H80 C81 N2  SING N N 36  
A1H80 C12 C11 SING N N 37  
A1H80 C1  N2  SING N N 38  
A1H80 N2  C3  SING N N 39  
A1H80 C11 C10 SING N N 40  
A1H80 C3  C4  SING N N 41  
A1H80 C79 C10 DOUB Y N 42  
A1H80 C79 C80 SING Y N 43  
A1H80 C10 C9  SING Y N 44  
A1H80 C80 C7  DOUB Y N 45  
A1H80 C4  C5  SING N N 46  
A1H80 C9  C8  DOUB Y N 47  
A1H80 C7  C8  SING Y N 48  
A1H80 C7  O6  SING N N 49  
A1H80 C5  O6  SING N N 50  
A1H80 C1  H1  SING N N 51  
A1H80 C1  H2  SING N N 52  
A1H80 C1  H3  SING N N 53  
A1H80 C3  H4  SING N N 54  
A1H80 C3  H5  SING N N 55  
A1H80 C4  H6  SING N N 56  
A1H80 C4  H7  SING N N 57  
A1H80 C5  H8  SING N N 58  
A1H80 C5  H9  SING N N 59  
A1H80 C9  H10 SING N N 60  
A1H80 C11 H11 SING N N 61  
A1H80 C11 H12 SING N N 62  
A1H80 C18 H13 SING N N 63  
A1H80 C18 H14 SING N N 64  
A1H80 C21 H15 SING N N 65  
A1H80 C21 H16 SING N N 66  
A1H80 C22 H17 SING N N 67  
A1H80 C22 H18 SING N N 68  
A1H80 C25 H20 SING N N 69  
A1H80 C25 H21 SING N N 70  
A1H80 C26 H22 SING N N 71  
A1H80 C26 H23 SING N N 72  
A1H80 C12 H24 SING N N 73  
A1H80 C12 H25 SING N N 74  
A1H80 C19 H26 SING N N 75  
A1H80 C19 H27 SING N N 76  
A1H80 C24 H28 SING N N 77  
A1H80 C24 H29 SING N N 78  
A1H80 C68 H30 SING N N 79  
A1H80 C69 H31 SING N N 80  
A1H80 C71 H32 SING N N 81  
A1H80 C77 H33 SING N N 82  
A1H80 C77 H34 SING N N 83  
A1H80 C77 H35 SING N N 84  
A1H80 C78 H36 SING N N 85  
A1H80 C78 H37 SING N N 86  
A1H80 C78 H38 SING N N 87  
A1H80 C79 H39 SING N N 88  
A1H80 C8  H40 SING N N 89  
A1H80 C80 H41 SING N N 90  
A1H80 C81 H42 SING N N 91  
A1H80 C81 H43 SING N N 92  
A1H80 C81 H44 SING N N 93  
A1H80 CC  H47 SING N N 94  
A1H80 CC  CD  SING N N 95  
A1H80 CC  H49 SING N N 96  
A1H80 CB  H50 SING N N 97  
A1H80 CB  H51 SING N N 98  
A1H80 CA  H52 SING N N 99  
A1H80 CA  H53 SING N N 100 
A1H80 N29 H54 SING N N 101 
A1H80 CD  CE  SING N N 102 
A1H80 CE  CF  SING N N 103 
A1H80 CD  H19 SING N N 104 
A1H80 CD  H45 SING N N 105 
A1H80 CE  H46 SING N N 106 
A1H80 CE  H48 SING N N 107 
A1H80 CF  H55 SING N N 108 
A1H80 CF  H56 SING N N 109 
A1H80 CF  CG  SING N N 110 
A1H80 CG  NH  SING N N 111 
A1H80 CG  OG  DOUB N N 112 
A1H80 CK3 CJ  SING N N 113 
A1H80 CJ  CK2 SING N N 114 
A1H80 CJ  CL  SING N N 115 
A1H80 CM  NN  SING N N 116 
A1H80 CM  OM  DOUB N N 117 
A1H80 NN  CO  SING N N 118 
A1H80 CO  CP  SING N N 119 
A1H80 CP  CQ  SING N N 120 
A1H80 CQ  CR  SING N N 121 
A1H80 CR  NN  SING N N 122 
A1H80 CP  OP  SING N N 123 
A1H80 CR  CS  SING N N 124 
A1H80 CS  OS  DOUB N N 125 
A1H80 CS  NT  SING N N 126 
A1H80 NT  CU  SING N N 127 
A1H80 CU  CV  SING N N 128 
A1H80 CV  CW  SING Y N 129 
A1H80 CW  CX  DOUB Y N 130 
A1H80 CX  CY  SING Y N 131 
A1H80 CY  CZ  DOUB Y N 132 
A1H80 CZ  CZZ SING Y N 133 
A1H80 CZZ CV  DOUB Y N 134 
A1H80 CY  CAZ SING N N 135 
A1H80 CAZ CEZ DOUB Y N 136 
A1H80 CEZ NDZ SING Y N 137 
A1H80 NDZ CCZ DOUB Y N 138 
A1H80 CCZ SBZ SING Y N 139 
A1H80 SBZ CAZ SING Y N 140 
A1H80 CEZ CFZ SING N N 141 
A1H80 CM  CL  SING N N 142 
A1H80 NH  CL  SING N N 143 
A1H80 CJ  CK1 SING N N 144 
A1H80 NH  H57 SING N N 145 
A1H80 CK3 H58 SING N N 146 
A1H80 CK3 H59 SING N N 147 
A1H80 CK3 H60 SING N N 148 
A1H80 CK2 H61 SING N N 149 
A1H80 CK2 H62 SING N N 150 
A1H80 CK2 H63 SING N N 151 
A1H80 CL  H64 SING N N 152 
A1H80 CO  H65 SING N N 153 
A1H80 CO  H66 SING N N 154 
A1H80 CP  H67 SING N N 155 
A1H80 CQ  H68 SING N N 156 
A1H80 CQ  H69 SING N N 157 
A1H80 CR  H70 SING N N 158 
A1H80 OP  H71 SING N N 159 
A1H80 NT  H72 SING N N 160 
A1H80 CU  H73 SING N N 161 
A1H80 CU  H74 SING N N 162 
A1H80 CW  H75 SING N N 163 
A1H80 CX  H76 SING N N 164 
A1H80 CZ  H77 SING N N 165 
A1H80 CZZ H78 SING N N 166 
A1H80 CCZ H79 SING N N 167 
A1H80 CFZ H80 SING N N 168 
A1H80 CFZ H81 SING N N 169 
A1H80 CFZ H82 SING N N 170 
A1H80 CK1 H83 SING N N 171 
A1H80 CK1 H84 SING N N 172 
A1H80 CK1 H85 SING N N 173 
# 
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 
A1H80 InChI            InChI                1.06  "InChI=1S/C62H85N11O7S/c1-42-57(44(3)80-68-42)48-22-25-52-51(36-48)66-54(26-19-45-17-23-50(24-18-45)79-35-13-28-69(7)8)72(52)34-33-70-29-31-71(32-30-70)40-56(76)63-27-12-10-9-11-14-55(75)67-59(62(4,5)6)61(78)73-39-49(74)37-53(73)60(77)64-38-46-15-20-47(21-16-46)58-43(2)65-41-81-58/h15-18,20-25,36,41,49,53,59,74H,9-14,19,26-35,37-40H2,1-8H3,(H,63,76)(H,64,77)(H,67,75)" 
A1H80 InChIKey         InChI                1.06  ITTBTKCGUXDYKB-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                                                        
A1H80 SMILES_CANONICAL CACTVS               3.385 "CN(C)CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(O)CC5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)c8c(C)onc8C)cc1"                                                                                                                                                                                                                                                
A1H80 SMILES           CACTVS               3.385 "CN(C)CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(O)CC5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)c8c(C)onc8C)cc1"                                                                                                                                                                                                                                                
A1H80 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)CCc8ccc(cc8)OCCCN(C)C"                                                                                                                                                                                                                                          
A1H80 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)CCc8ccc(cc8)OCCCN(C)C"                                                                                                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1H80 
_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-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H80 "Create component"   2024-04-22 PDBE 
A1H80 "Other modification" 2024-04-30 PDBE 
A1H80 "Initial release"    2024-09-11 RCSB 
# 
