data_A1LYO
# 
_chem_comp.id                                    A1LYO 
_chem_comp.name                                  "(1^2Z,4^2Z,11^2Z,14^2Z,22^2Z,25^2Z,32^2Z,35^2Z,19R,40R)-1^1,4^1,11^1,14^1,22^1,25^1,32^1,35^1-octamethyl-2,5,9,12,15,20,23,26,30,33,36,41-dodecaoxo-1^1H,4^1H,11^1H,14^1H,22^1H,25^1H,32^1H,35^1H-3,6,10,13,16,21,24,27,31,34,37,42-dodecaaza-1(2,4),11,22,32(4,2)-tetraimidazola-4,14,25,35(4,2)-tetrapyrrolacyclodotetracontaphane-19,40-diaminium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C58 H70 N26 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-27 
_chem_comp.pdbx_modified_date                    2024-05-31 
_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                        1323.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LYO 
_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        8WU5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LYO O1  O1  O 0 1 N N N N N N -22.601 -49.748 23.778 6.690   6.547   -0.241 O1  A1LYO 1   
A1LYO C1  C1  C 0 1 Y N N N N N -21.049 -48.075 22.129 6.449   9.161   0.396  C1  A1LYO 2   
A1LYO C2  C2  C 0 1 Y N N N N N -20.215 -47.305 21.296 5.217   8.713   -0.078 C2  A1LYO 3   
A1LYO C3  C3  C 0 1 Y N N N N N -22.212 -47.366 22.310 6.302   10.466  0.761  C3  A1LYO 4   
A1LYO C4  C4  C 0 1 N N N N N N -23.224 -45.198 21.638 4.493   12.192  0.763  C4  A1LYO 5   
A1LYO C5  C5  C 0 1 Y N N N N N -20.889 -46.129 20.998 4.323   9.771   0.016  C5  A1LYO 6   
A1LYO C6  C6  C 0 1 N N N N N N -21.422 -50.026 23.559 7.707   7.148   0.056  C6  A1LYO 7   
A1LYO O2  O2  O 0 1 N N N N N N -15.203 -57.531 29.143 8.782   -1.931  -0.710 O2  A1LYO 8   
A1LYO O3  O3  O 0 1 N N N N N N -8.742  -57.569 31.246 7.065   -6.189  -0.347 O3  A1LYO 9   
A1LYO O4  O4  O 0 1 N N N N N N -4.558  -53.159 34.716 2.937   -8.649  -0.020 O4  A1LYO 10  
A1LYO O5  O5  O 0 1 N N N N N N -6.610  -55.387 36.995 -2.611  -8.953  1.413  O5  A1LYO 11  
A1LYO O6  O6  O 0 1 N N N N N N -11.902 -57.897 33.010 -6.755  -6.583  0.732  O6  A1LYO 12  
A1LYO N   N1  N 0 1 N N N N N N -19.075 -44.989 19.925 1.964   10.546  0.083  N   A1LYO 13  
A1LYO C   C7  C 0 1 N N N N N N -20.371 -44.954 20.277 2.922   9.715   -0.392 C   A1LYO 14  
A1LYO O   O7  O 0 1 N N N N N N -21.078 -43.962 20.038 2.587   8.839   -1.175 O   A1LYO 15  
A1LYO C10 C8  C 0 1 Y N N N N N -20.772 -51.185 24.195 9.012   6.456   -0.018 C10 A1LYO 16  
A1LYO C12 C9  C 0 1 N N N N N N -14.455 -56.576 28.884 9.896   -2.252  -0.316 C12 A1LYO 17  
A1LYO C13 C10 C 0 1 Y N N N N N -11.053 -56.281 30.328 9.663   -5.852  0.234  C13 A1LYO 18  
A1LYO C14 C11 C 0 1 Y N N N N N -11.029 -57.491 29.657 11.002  -5.670  0.388  C14 A1LYO 19  
A1LYO C15 C12 C 0 1 N N N N N N -12.519 -58.897 28.242 12.651  -3.802  0.226  C15 A1LYO 20  
A1LYO C16 C13 C 0 1 Y N N N N N -13.043 -56.607 29.298 10.128  -3.673  -0.063 C16 A1LYO 21  
A1LYO C17 C14 C 0 1 N N N N N N -8.909  -56.363 31.504 7.695   -7.188  -0.040 C17 A1LYO 22  
A1LYO C18 C15 C 0 1 Y N N N N N -7.903  -55.612 32.276 7.009   -8.496  -0.073 C18 A1LYO 23  
A1LYO C19 C16 C 0 1 Y N N N N N -6.941  -54.173 33.546 5.385   -9.929  -0.007 C19 A1LYO 24  
A1LYO C20 C17 C 0 1 Y N N N N N -6.000  -55.100 33.220 6.547   -10.640 -0.135 C20 A1LYO 25  
A1LYO C21 C18 C 0 1 N N N N N N -5.879  -57.163 31.823 8.969   -10.083 -0.411 C21 A1LYO 26  
A1LYO C22 C19 C 0 1 N N N N N N -5.623  -52.504 34.760 2.961   -9.861  0.023  C22 A1LYO 27  
A1LYO C23 C20 C 0 1 N N R N N N -17.417 -42.304 20.977 -1.755  10.733  -0.364 C23 A1LYO 28  
A1LYO C24 C21 C 0 1 N N N N N N -17.131 -43.484 20.069 -0.466  10.070  0.118  C24 A1LYO 29  
A1LYO C25 C22 C 0 1 N N N N N N -18.323 -43.954 19.254 0.711   10.612  -0.691 C25 A1LYO 30  
A1LYO C26 C23 C 0 1 N N N N N N -7.667  -54.834 36.626 -2.921  -9.773  0.564  C26 A1LYO 31  
A1LYO C27 C24 C 0 1 Y N N N N N -10.579 -56.094 34.737 -6.425  -9.108  -0.239 C27 A1LYO 32  
A1LYO C28 C25 C 0 1 Y N N N N N -9.916  -55.061 35.406 -5.207  -8.712  0.305  C28 A1LYO 33  
A1LYO C29 C26 C 0 1 Y N N N N N -9.805  -57.228 34.861 -6.279  -10.392 -0.682 C29 A1LYO 34  
A1LYO C30 C27 C 0 1 N N N N N N -7.650  -57.943 35.886 -4.500  -12.143 -0.721 C30 A1LYO 35  
A1LYO C31 C28 C 0 1 Y N N N N N -8.741  -55.575 35.931 -4.315  -9.755  0.160  C31 A1LYO 36  
A1LYO C32 C29 C 0 1 N N N N N N -12.490 -56.875 33.428 -7.723  -7.123  0.224  C32 A1LYO 37  
A1LYO C34 C30 C 0 1 Y N N N N N -15.369 -55.322 31.980 -10.476 -4.837  -0.114 C34 A1LYO 38  
A1LYO C35 C31 C 0 1 Y N N N N N -15.787 -56.611 31.981 -11.178 -5.992  0.073  C35 A1LYO 39  
A1LYO C36 C32 C 0 1 N N N N N N -14.868 -58.818 32.779 -10.599 -8.384  0.549  C36 A1LYO 40  
A1LYO C37 C33 C 0 1 Y N N N N N -13.807 -56.469 32.888 -9.024  -6.427  0.139  C37 A1LYO 41  
A1LYO C38 C34 C 0 1 N N N N N N -20.510 -51.654 28.460 -9.879  2.250   0.257  C38 A1LYO 42  
A1LYO C39 C35 C 0 1 Y N N N N N -21.020 -48.508 26.563 -9.660  5.863   -0.191 C39 A1LYO 43  
A1LYO C40 C36 C 0 1 Y N N N N N -22.296 -48.837 27.008 -10.990 5.675   -0.406 C40 A1LYO 44  
A1LYO C41 C37 C 0 1 N N N N N N -23.436 -50.586 28.355 -12.624 3.786   -0.380 C41 A1LYO 45  
A1LYO C42 C38 C 0 1 Y N N N N N -20.919 -50.399 27.813 -10.117 3.674   0.029  C42 A1LYO 46  
A1LYO C43 C39 C 0 1 N N N N N N -21.508 -46.420 25.422 -7.711  7.194   0.206  C43 A1LYO 47  
A1LYO C44 C40 C 0 1 Y N N N N N -20.977 -45.266 24.677 -7.016  8.496   0.228  C44 A1LYO 48  
A1LYO C45 C41 C 0 1 Y N N N N N -19.796 -44.028 23.369 -5.405  9.938   0.123  C45 A1LYO 49  
A1LYO C46 C42 C 0 1 Y N N N N N -20.897 -43.306 23.716 -6.563  10.643  0.300  C46 A1LYO 50  
A1LYO C47 C43 C 0 1 N N N N N N -22.929 -43.630 25.160 -8.975  10.071  0.637  C47 A1LYO 51  
A1LYO C48 C44 C 0 1 N N N N N N -18.584 -42.483 21.909 -2.974  9.905   -0.029 C48 A1LYO 52  
A1LYO C49 C45 C 0 1 N N R N N N -5.694  -51.267 35.609 1.692   -10.677 0.041  C49 A1LYO 53  
A1LYO C50 C46 C 0 1 N N N N N N -6.823  -51.256 36.630 0.441   -9.797  0.025  C50 A1LYO 54  
A1LYO C51 C47 C 0 1 N N N N N N -6.960  -52.557 37.413 -0.646  -10.501 0.839  C51 A1LYO 55  
A1LYO C7  C48 C 0 1 Y N N N N N -19.360 -52.419 25.231 10.461  4.845   0.055  C7  A1LYO 56  
A1LYO C8  C49 C 0 1 Y N N N N N -20.522 -53.124 25.169 11.150  5.995   -0.202 C8  A1LYO 57  
A1LYO C82 C50 C 0 1 N N N N N N -18.934 -52.993 29.585 -10.271 -0.117  0.325  C82 A1LYO 58  
A1LYO C83 C51 C 0 1 N N N N N N -17.678 -52.769 30.415 -10.919 -1.118  -0.624 C83 A1LYO 59  
A1LYO C84 C52 C 0 1 N N N N N N -17.234 -54.089 30.994 -10.295 -2.479  -0.441 C84 A1LYO 60  
A1LYO C87 C53 C 0 1 N N N N N N -16.283 -55.396 27.758 10.304  0.112   -0.394 C87 A1LYO 61  
A1LYO C88 C54 C 0 1 N N N N N N -16.413 -54.127 26.921 10.993  1.117   0.524  C88 A1LYO 62  
A1LYO C89 C55 C 0 1 N N N N N N -17.811 -53.957 26.373 10.335  2.467   0.396  C89 A1LYO 63  
A1LYO C9  C56 C 0 1 N N N N N N -22.815 -52.755 24.198 10.553  8.403   -0.563 C9  A1LYO 64  
A1LYO C90 C57 C 0 1 Y N N N N N -12.321 -55.714 30.096 9.099   -4.611  -0.058 C90 A1LYO 65  
A1LYO C95 C58 C 0 1 Y N N N N N -20.147 -49.492 27.078 -9.098  4.620   0.090  C95 A1LYO 66  
A1LYO N1  N2  N 0 1 Y N N N N N -22.121 -46.191 21.638 5.016   10.845  0.521  N1  A1LYO 67  
A1LYO N10 N3  N 0 1 N N N N N N -6.767  -52.897 34.137 4.126   -10.545 0.051  N10 A1LYO 68  
A1LYO N11 N4  N 0 1 N N N N N N -17.663 -41.117 20.110 -1.698  10.909  -1.823 N11 A1LYO 69  
A1LYO N12 N5  N 0 1 N N N N N N -7.870  -53.512 36.804 -1.927  -10.555 0.108  N12 A1LYO 70  
A1LYO N13 N6  N 0 1 Y N N N N N -8.690  -56.923 35.573 -5.008  -10.802 -0.421 N13 A1LYO 71  
A1LYO N14 N7  N 0 1 N N N N N N -11.897 -55.981 34.256 -7.633  -8.374  -0.339 N14 A1LYO 72  
A1LYO N15 N8  N 0 1 Y N N N N N -14.798 -57.333 32.559 -10.260 -6.987  0.257  N15 A1LYO 73  
A1LYO N16 N9  N 0 1 N N N N N N -15.957 -54.172 31.422 -11.085 -3.574  -0.310 N16 A1LYO 74  
A1LYO N17 N10 N 0 1 Y N N N N N -22.234 -49.977 27.744 -11.275 4.347   -0.254 N17 A1LYO 75  
A1LYO N19 N11 N 0 1 N N N N N N -20.598 -47.332 25.878 -8.991  7.112   -0.246 N19 A1LYO 76  
A1LYO N2  N12 N 0 1 N N N N N N -20.636 -49.263 22.768 7.659   8.432   0.492  N2  A1LYO 77  
A1LYO N20 N13 N 0 1 Y N N N N N -21.637 -44.086 24.537 -7.569  9.729   0.389  N20 A1LYO 78  
A1LYO N21 N14 N 0 1 Y N N N N N -19.828 -45.266 23.952 -5.706  8.651   0.093  N21 A1LYO 79  
A1LYO N22 N15 N 0 1 N N N N N N -18.643 -43.632 22.633 -4.152  10.557  0.006  N22 A1LYO 80  
A1LYO N23 N16 N 0 1 N N N N N N -4.401  -51.113 36.339 1.671   -11.554 -1.139 N23 A1LYO 81  
A1LYO N3  N17 N 0 1 Y N N N N N -21.409 -52.339 24.511 10.231  7.004   -0.263 N3  A1LYO 82  
A1LYO N4  N18 N 0 1 N N N N N N -18.096 -52.772 25.770 11.058  3.576   0.179  N4  A1LYO 83  
A1LYO N5  N19 N 0 1 Y N N N N N -12.224 -57.687 29.045 11.292  -4.351  0.184  N5  A1LYO 84  
A1LYO N7  N20 N 0 1 N N N N N N -10.008 -55.681 31.081 8.990   -7.092  0.351  N7  A1LYO 85  
A1LYO N8  N21 N 0 1 Y N N N N N -6.607  -56.002 32.425 7.561   -9.731  -0.206 N8  A1LYO 86  
A1LYO N81 N22 N 0 1 N N N N N N -19.294 -51.690 29.054 -10.769 1.251   0.058  N81 A1LYO 87  
A1LYO N86 N23 N 0 1 N N N N N N -14.906 -55.492 28.213 10.798  -1.259  -0.126 N86 A1LYO 88  
A1LYO N9  N24 N 0 1 Y N N N N N -8.146  -54.481 32.976 5.695   -8.643  0.026  N9  A1LYO 89  
A1LYO N90 N25 N 0 1 Y N N N N N -14.136 -55.212 32.535 -9.182  -5.129  -0.067 N90 A1LYO 90  
A1LYO N91 N26 N 0 1 Y N N N N N -19.498 -51.203 24.632 9.172   5.153   0.156  N91 A1LYO 91  
A1LYO O7  O8  O 0 1 N N N N N N -21.233 -52.662 28.397 -8.762  1.932   0.649  O7  A1LYO 92  
A1LYO O8  O9  O 0 1 N N N N N N -22.742 -46.558 25.568 -7.109  6.197   0.565  O8  A1LYO 93  
A1LYO O85 O10 O 0 1 N N N N N N -18.023 -55.033 31.078 -9.087  -2.588  -0.407 O85 A1LYO 94  
A1LYO O9  O11 O 0 1 N N N N N N -19.461 -41.590 21.969 -2.896  8.718   0.200  O9  A1LYO 95  
A1LYO O90 O12 O 0 1 N N N N N N -18.648 -54.874 26.481 9.129   2.549   0.494  O90 A1LYO 96  
A1LYO H1  H1  H 0 1 N N N N N N -19.229 -47.580 20.951 4.978   7.727   -0.450 H1  A1LYO 97  
A1LYO H2  H2  H 0 1 N N N N N N -23.061 -47.691 22.893 7.079   11.094  1.168  H2  A1LYO 98  
A1LYO H3  H3  H 0 1 N N N N N N -22.934 -44.327 21.032 4.623   12.799  -0.132 H3  A1LYO 99  
A1LYO H4  H4  H 0 1 N N N N N N -24.129 -45.655 21.212 3.433   12.132  1.011  H4  A1LYO 100 
A1LYO H5  H5  H 0 1 N N N N N N -23.427 -44.876 22.670 5.034   12.648  1.593  H5  A1LYO 101 
A1LYO H6  H6  H 0 1 N N N N N N -18.575 -45.825 20.153 2.075   11.055  0.901  H6  A1LYO 102 
A1LYO H7  H7  H 0 1 N N N N N N -10.191 -58.172 29.625 11.715  -6.442  0.632  H7  A1LYO 103 
A1LYO H8  H8  H 0 1 N N N N N N -13.544 -58.835 27.847 13.091  -3.845  -0.771 H8  A1LYO 104 
A1LYO H9  H9  H 0 1 N N N N N N -11.807 -58.965 27.406 12.614  -2.766  0.562  H9  A1LYO 105 
A1LYO H10 H10 H 0 1 N N N N N N -12.425 -59.790 28.877 13.258  -4.387  0.917  H10 A1LYO 106 
A1LYO H11 H11 H 0 1 N N N N N N -4.968  -55.111 33.537 6.647   -11.713 -0.173 H11 A1LYO 107 
A1LYO H12 H12 H 0 1 N N N N N N -6.576  -57.759 31.215 9.213   -10.004 -1.471 H12 A1LYO 108 
A1LYO H13 H13 H 0 1 N N N N N N -5.062  -56.793 31.186 9.601   -9.402  0.158  H13 A1LYO 109 
A1LYO H14 H14 H 0 1 N N N N N N -5.463  -57.791 32.625 9.141   -11.106 -0.074 H14 A1LYO 110 
A1LYO H15 H15 H 0 1 N N N N N N -16.519 -42.113 21.582 -1.849  11.712  0.106  H15 A1LYO 111 
A1LYO H16 H16 H 0 1 N N N N N N -16.789 -44.323 20.693 -0.314  10.300  1.174  H16 A1LYO 112 
A1LYO H17 H17 H 0 1 N N N N N N -16.330 -43.195 19.372 -0.532  8.991   -0.012 H17 A1LYO 113 
A1LYO H18 H18 H 0 1 N N N N N N -17.961 -44.347 18.293 0.523   11.656  -0.944 H18 A1LYO 114 
A1LYO H19 H19 H 0 1 N N N N N N -18.987 -43.096 19.072 0.821   10.036  -1.607 H19 A1LYO 115 
A1LYO H20 H20 H 0 1 N N N N N N -10.259 -54.041 35.498 -4.976  -7.762  0.763  H20 A1LYO 116 
A1LYO H21 H21 H 0 1 N N N N N N -10.046 -58.200 34.458 -7.048  -10.981 -1.158 H21 A1LYO 117 
A1LYO H22 H22 H 0 1 N N N N N N -6.842  -57.477 36.468 -4.079  -12.155 -1.726 H22 A1LYO 118 
A1LYO H23 H23 H 0 1 N N N N N N -8.100  -58.758 36.472 -3.726  -12.408 0.000  H23 A1LYO 119 
A1LYO H24 H24 H 0 1 N N N N N N -7.240  -58.348 34.949 -5.316  -12.863 -0.659 H24 A1LYO 120 
A1LYO H25 H25 H 0 1 N N N N N N -16.723 -56.988 31.597 -12.251 -6.104  0.075  H25 A1LYO 121 
A1LYO H26 H26 H 0 1 N N N N N N -13.942 -59.161 33.264 -10.704 -8.936  -0.386 H26 A1LYO 122 
A1LYO H27 H27 H 0 1 N N N N N N -15.728 -59.053 33.423 -9.806  -8.833  1.148  H27 A1LYO 123 
A1LYO H28 H28 H 0 1 N N N N N N -14.985 -59.327 31.811 -11.538 -8.423  1.101  H28 A1LYO 124 
A1LYO H29 H29 H 0 1 N N N N N N -23.195 -48.275 26.801 -11.701 6.447   -0.655 H29 A1LYO 125 
A1LYO H30 H30 H 0 1 N N N N N N -23.149 -51.497 28.901 -12.803 3.499   -1.416 H30 A1LYO 126 
A1LYO H31 H31 H 0 1 N N N N N N -23.895 -49.870 29.052 -12.714 2.909   0.261  H31 A1LYO 127 
A1LYO H32 H32 H 0 1 N N N N N N -24.158 -50.844 27.566 -13.358 4.534   -0.078 H32 A1LYO 128 
A1LYO H33 H33 H 0 1 N N N N N N -21.134 -42.302 23.397 -6.667  11.717  0.362  H33 A1LYO 129 
A1LYO H34 H34 H 0 1 N N N N N N -23.341 -44.437 25.783 -9.482  10.233  -0.314 H34 A1LYO 130 
A1LYO H35 H35 H 0 1 N N N N N N -22.742 -42.744 25.784 -9.458  9.254   1.172  H35 A1LYO 131 
A1LYO H36 H36 H 0 1 N N N N N N -23.648 -43.375 24.368 -9.027  10.979  1.237  H36 A1LYO 132 
A1LYO H37 H37 H 0 1 N N N N N N -5.825  -50.399 34.946 1.683   -11.294 0.940  H37 A1LYO 133 
A1LYO H38 H38 H 0 1 N N N N N N -7.768  -51.070 36.099 0.662   -8.827  0.467  H38 A1LYO 134 
A1LYO H39 H39 H 0 1 N N N N N N -6.637  -50.440 37.344 0.100   -9.665  -1.003 H39 A1LYO 135 
A1LYO H40 H40 H 0 1 N N N N N N -7.330  -52.318 38.421 -0.321  -11.523 1.049  H40 A1LYO 136 
A1LYO H41 H41 H 0 1 N N N N N N -5.967  -53.023 37.488 -0.781  -9.977  1.784  H41 A1LYO 137 
A1LYO H42 H42 H 0 1 N N N N N N -20.702 -54.112 25.565 12.217  6.095   -0.334 H42 A1LYO 138 
A1LYO H43 H43 H 0 1 N N N N N N -19.745 -53.387 30.215 -10.510 -0.390  1.352  H43 A1LYO 139 
A1LYO H44 H44 H 0 1 N N N N N N -18.731 -53.698 28.765 -9.191  -0.140  0.183  H44 A1LYO 140 
A1LYO H45 H45 H 0 1 N N N N N N -16.882 -52.359 29.777 -11.987 -1.178  -0.413 H45 A1LYO 141 
A1LYO H46 H46 H 0 1 N N N N N N -17.895 -52.062 31.230 -10.771 -0.790  -1.653 H46 A1LYO 142 
A1LYO H47 H47 H 0 1 N N N N N N -16.537 -56.275 27.147 9.230   0.148   -0.222 H47 A1LYO 143 
A1LYO H48 H48 H 0 1 N N N N N N -16.960 -55.344 28.624 10.515  0.370   -1.431 H48 A1LYO 144 
A1LYO H49 H49 H 0 1 N N N N N N -16.169 -53.259 27.551 10.921  0.775   1.556  H49 A1LYO 145 
A1LYO H50 H50 H 0 1 N N N N N N -15.705 -54.181 26.081 12.043  1.201   0.243  H50 A1LYO 146 
A1LYO H51 H51 H 0 1 N N N N N N -23.327 -51.943 23.660 10.498  8.566   -1.639 H51 A1LYO 147 
A1LYO H52 H52 H 0 1 N N N N N N -22.799 -53.658 23.570 9.840   9.055   -0.060 H52 A1LYO 148 
A1LYO H53 H53 H 0 1 N N N N N N -23.351 -52.970 25.134 11.561  8.627   -0.212 H53 A1LYO 149 
A1LYO H54 H54 H 0 1 N N N N N N -12.672 -54.762 30.467 8.059   -4.388  -0.246 H54 A1LYO 150 
A1LYO H55 H55 H 0 1 N N N N N N -19.078 -49.536 26.931 -8.064  4.399   0.313  H55 A1LYO 151 
A1LYO H56 H56 H 0 1 N N N N N N -7.527  -52.249 34.094 4.092   -11.512 0.119  H56 A1LYO 152 
A1LYO H57 H57 H 0 1 N N N N N N -17.855 -40.320 20.682 -2.523  11.380  -2.162 H57 A1LYO 153 
A1LYO H58 H58 H 0 1 N N N N N N -16.853 -40.939 19.551 -0.862  11.403  -2.095 H58 A1LYO 154 
A1LYO H60 H60 H 0 1 N N N N N N -8.744  -53.149 36.481 -2.027  -11.117 -0.677 H60 A1LYO 155 
A1LYO H61 H61 H 0 1 N N N N N N -12.432 -55.187 34.545 -8.382  -8.759  -0.829 H61 A1LYO 156 
A1LYO H62 H62 H 0 1 N N N N N N -15.386 -53.355 31.336 -12.053 -3.493  -0.351 H62 A1LYO 157 
A1LYO H63 H63 H 0 1 N N N N N N -19.622 -47.172 25.729 -9.448  7.879   -0.635 H63 A1LYO 158 
A1LYO H64 H64 H 0 1 N N N N N N -19.693 -49.562 22.625 8.436   8.857   0.898  H64 A1LYO 159 
A1LYO H65 H65 H 0 1 N N N N N N -17.839 -44.227 22.650 -4.132  11.526  -0.055 H65 A1LYO 160 
A1LYO H66 H66 H 0 1 N N N N N N -3.645  -51.118 35.684 2.462   -12.180 -1.138 H66 A1LYO 161 
A1LYO H67 H67 H 0 1 N N N N N N -4.402  -50.248 36.840 0.804   -12.068 -1.192 H67 A1LYO 162 
A1LYO H69 H69 H 0 1 N N N N N N -17.360 -52.099 25.701 12.023  3.502   0.106  H69 A1LYO 163 
A1LYO H70 H70 H 0 1 N N N N N N -10.084 -54.711 31.311 9.463   -7.850  0.746  H70 A1LYO 164 
A1LYO H71 H71 H 0 1 N N N N N N -18.697 -50.891 29.121 -11.677 1.392   -0.243 H71 A1LYO 165 
A1LYO H72 H72 H 0 1 N N N N N N -14.277 -54.738 28.025 11.707  -1.405  0.169  H72 A1LYO 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 
A1LYO C30 N13 SING N N 1   
A1LYO N13 C29 SING Y N 2   
A1LYO N13 C31 SING Y N 3   
A1LYO C29 C27 DOUB Y N 4   
A1LYO C27 C28 SING Y N 5   
A1LYO C27 N14 SING N N 6   
A1LYO C28 C31 DOUB Y N 7   
A1LYO C31 C26 SING N N 8   
A1LYO C26 O5  DOUB N N 9   
A1LYO C26 N12 SING N N 10  
A1LYO N12 C51 SING N N 11  
A1LYO C51 C50 SING N N 12  
A1LYO C50 C49 SING N N 13  
A1LYO C49 N23 SING N N 14  
A1LYO C49 C22 SING N N 15  
A1LYO C22 O4  DOUB N N 16  
A1LYO C22 N10 SING N N 17  
A1LYO N10 C19 SING N N 18  
A1LYO C19 N9  SING Y N 19  
A1LYO C19 C20 DOUB Y N 20  
A1LYO N9  C18 DOUB Y N 21  
A1LYO C20 N8  SING Y N 22  
A1LYO N8  C21 SING N N 23  
A1LYO N8  C18 SING Y N 24  
A1LYO C18 C17 SING N N 25  
A1LYO C17 O3  DOUB N N 26  
A1LYO C17 N7  SING N N 27  
A1LYO N7  C13 SING N N 28  
A1LYO C13 C90 SING Y N 29  
A1LYO C13 C14 DOUB Y N 30  
A1LYO C90 C16 DOUB Y N 31  
A1LYO C14 N5  SING Y N 32  
A1LYO N5  C15 SING N N 33  
A1LYO N5  C16 SING Y N 34  
A1LYO C16 C12 SING N N 35  
A1LYO C12 O2  DOUB N N 36  
A1LYO C12 N86 SING N N 37  
A1LYO N86 C87 SING N N 38  
A1LYO C87 C88 SING N N 39  
A1LYO C88 C89 SING N N 40  
A1LYO C89 O90 DOUB N N 41  
A1LYO C89 N4  SING N N 42  
A1LYO N4  C7  SING N N 43  
A1LYO C7  N91 SING Y N 44  
A1LYO C7  C8  DOUB Y N 45  
A1LYO N91 C10 DOUB Y N 46  
A1LYO C8  N3  SING Y N 47  
A1LYO N3  C9  SING N N 48  
A1LYO N3  C10 SING Y N 49  
A1LYO C10 C6  SING N N 50  
A1LYO C6  O1  DOUB N N 51  
A1LYO C6  N2  SING N N 52  
A1LYO N2  C1  SING N N 53  
A1LYO C1  C2  SING Y N 54  
A1LYO C1  C3  DOUB Y N 55  
A1LYO C2  C5  DOUB Y N 56  
A1LYO C3  N1  SING Y N 57  
A1LYO N1  C4  SING N N 58  
A1LYO N1  C5  SING Y N 59  
A1LYO C5  C   SING N N 60  
A1LYO C   O   DOUB N N 61  
A1LYO C   N   SING N N 62  
A1LYO N   C25 SING N N 63  
A1LYO C25 C24 SING N N 64  
A1LYO C24 C23 SING N N 65  
A1LYO C23 N11 SING N N 66  
A1LYO C23 C48 SING N N 67  
A1LYO C48 O9  DOUB N N 68  
A1LYO C48 N22 SING N N 69  
A1LYO N22 C45 SING N N 70  
A1LYO C45 N21 SING Y N 71  
A1LYO C45 C46 DOUB Y N 72  
A1LYO N21 C44 DOUB Y N 73  
A1LYO C46 N20 SING Y N 74  
A1LYO N20 C47 SING N N 75  
A1LYO N20 C44 SING Y N 76  
A1LYO C44 C43 SING N N 77  
A1LYO C43 O8  DOUB N N 78  
A1LYO C43 N19 SING N N 79  
A1LYO N19 C39 SING N N 80  
A1LYO C39 C95 SING Y N 81  
A1LYO C39 C40 DOUB Y N 82  
A1LYO C95 C42 DOUB Y N 83  
A1LYO C40 N17 SING Y N 84  
A1LYO N17 C41 SING N N 85  
A1LYO N17 C42 SING Y N 86  
A1LYO C42 C38 SING N N 87  
A1LYO C38 O7  DOUB N N 88  
A1LYO C38 N81 SING N N 89  
A1LYO N81 C82 SING N N 90  
A1LYO C82 C83 SING N N 91  
A1LYO C83 C84 SING N N 92  
A1LYO C84 O85 DOUB N N 93  
A1LYO C84 N16 SING N N 94  
A1LYO N16 C34 SING N N 95  
A1LYO C34 N90 SING Y N 96  
A1LYO C34 C35 DOUB Y N 97  
A1LYO N90 C37 DOUB Y N 98  
A1LYO C35 N15 SING Y N 99  
A1LYO N15 C36 SING N N 100 
A1LYO N15 C37 SING Y N 101 
A1LYO C37 C32 SING N N 102 
A1LYO C32 O6  DOUB N N 103 
A1LYO C32 N14 SING N N 104 
A1LYO C2  H1  SING N N 105 
A1LYO C3  H2  SING N N 106 
A1LYO C4  H3  SING N N 107 
A1LYO C4  H4  SING N N 108 
A1LYO C4  H5  SING N N 109 
A1LYO N   H6  SING N N 110 
A1LYO C14 H7  SING N N 111 
A1LYO C15 H8  SING N N 112 
A1LYO C15 H9  SING N N 113 
A1LYO C15 H10 SING N N 114 
A1LYO C20 H11 SING N N 115 
A1LYO C21 H12 SING N N 116 
A1LYO C21 H13 SING N N 117 
A1LYO C21 H14 SING N N 118 
A1LYO C23 H15 SING N N 119 
A1LYO C24 H16 SING N N 120 
A1LYO C24 H17 SING N N 121 
A1LYO C25 H18 SING N N 122 
A1LYO C25 H19 SING N N 123 
A1LYO C28 H20 SING N N 124 
A1LYO C29 H21 SING N N 125 
A1LYO C30 H22 SING N N 126 
A1LYO C30 H23 SING N N 127 
A1LYO C30 H24 SING N N 128 
A1LYO C35 H25 SING N N 129 
A1LYO C36 H26 SING N N 130 
A1LYO C36 H27 SING N N 131 
A1LYO C36 H28 SING N N 132 
A1LYO C40 H29 SING N N 133 
A1LYO C41 H30 SING N N 134 
A1LYO C41 H31 SING N N 135 
A1LYO C41 H32 SING N N 136 
A1LYO C46 H33 SING N N 137 
A1LYO C47 H34 SING N N 138 
A1LYO C47 H35 SING N N 139 
A1LYO C47 H36 SING N N 140 
A1LYO C49 H37 SING N N 141 
A1LYO C50 H38 SING N N 142 
A1LYO C50 H39 SING N N 143 
A1LYO C51 H40 SING N N 144 
A1LYO C51 H41 SING N N 145 
A1LYO C8  H42 SING N N 146 
A1LYO C82 H43 SING N N 147 
A1LYO C82 H44 SING N N 148 
A1LYO C83 H45 SING N N 149 
A1LYO C83 H46 SING N N 150 
A1LYO C87 H47 SING N N 151 
A1LYO C87 H48 SING N N 152 
A1LYO C88 H49 SING N N 153 
A1LYO C88 H50 SING N N 154 
A1LYO C9  H51 SING N N 155 
A1LYO C9  H52 SING N N 156 
A1LYO C9  H53 SING N N 157 
A1LYO C90 H54 SING N N 158 
A1LYO C95 H55 SING N N 159 
A1LYO N10 H56 SING N N 160 
A1LYO N11 H57 SING N N 161 
A1LYO N11 H58 SING N N 162 
A1LYO N12 H60 SING N N 163 
A1LYO N14 H61 SING N N 164 
A1LYO N16 H62 SING N N 165 
A1LYO N19 H63 SING N N 166 
A1LYO N2  H64 SING N N 167 
A1LYO N22 H65 SING N N 168 
A1LYO N23 H66 SING N N 169 
A1LYO N23 H67 SING N N 170 
A1LYO N4  H69 SING N N 171 
A1LYO N7  H70 SING N N 172 
A1LYO N81 H71 SING N N 173 
A1LYO N86 H72 SING N N 174 
# 
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 
A1LYO InChI            InChI                1.06  "InChI=1S/C58H70N26O12/c1-77-21-29-17-35(77)51(89)61-13-9-33(59)49(87)75-41-27-83(7)47(73-41)57(95)67-31-19-38(80(4)23-31)54(92)64-16-12-44(86)70-40-26-82(6)46(72-40)56(94)66-30-18-36(78(2)22-30)52(90)62-14-10-34(60)50(88)76-42-28-84(8)48(74-42)58(96)68-32-20-37(79(3)24-32)53(91)63-15-11-43(85)69-39-25-81(5)45(71-39)55(93)65-29/h17-28,33-34H,9-16,59-60H2,1-8H3,(H,61,89)(H,62,90)(H,63,91)(H,64,92)(H,65,93)(H,66,94)(H,67,95)(H,68,96)(H,69,85)(H,70,86)(H,75,87)(H,76,88)/t33-,34-/m1/s1" 
A1LYO InChIKey         InChI                1.06  QKAIZNHPQCMMDA-KKLWWLSJSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                             
A1LYO SMILES_CANONICAL CACTVS               3.385 "Cn1cc2NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)[C@H](N)CCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nc(NC(=O)[C@H](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C"                                                                                                                                                                                                                                                                                                                      
A1LYO SMILES           CACTVS               3.385 "Cn1cc2NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)[CH](N)CCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nc(NC(=O)[CH](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C"                                                                                                                                                                                                                                                                                                                        
A1LYO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc2cc1C(=O)NCC[C@H](C(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)NCC[C@H](C(=O)Nc7cn(c(n7)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)Nc9cn(c(n9)C(=O)N2)C)C)N)C)C)N"                                                                                                                                                                                                                                                                                                        
A1LYO SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc2cc1C(=O)NCCC(C(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)NCCC(C(=O)Nc7cn(c(n7)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)Nc9cn(c(n9)C(=O)N2)C)C)N)C)C)N"                                                                                                                                                                                                                                                                                                                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LYO "Create component" 2024-02-27 PDBJ 
A1LYO "Initial release"  2024-06-05 RCSB 
# 
