data_UDU
# 
_chem_comp.id                                    UDU 
_chem_comp.name                                  "N-{(4R,6R,9S,10R,13S,15aS,17R,20R,22S,24aS)-22-benzyl-6-[2-(4-{[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]methyl}-1H-1,2,3-triazol-1-yl)ethyl]-17-hydroxy-10,23-dimethyl-5,8,12,15,21,24-hexaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C73 H88 F N13 O16" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-17 
_chem_comp.pdbx_modified_date                    2023-06-23 
_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                        1422.556 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UDU 
_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        8E33 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
UDU N1  N1  N 0 1 N N N 207.935 212.779 201.815 -4.161  -2.447 -1.994 N1  UDU 1   
UDU N3  N2  N 0 1 N N N 209.386 217.469 205.027 -5.063  3.332  -0.061 N3  UDU 2   
UDU C4  C1  C 0 1 N N N 207.401 219.027 205.071 -6.734  2.811  1.614  C4  UDU 3   
UDU C5  C2  C 0 1 Y N N 206.771 217.412 200.029 -8.775  -1.785 1.076  C5  UDU 4   
UDU C6  C3  C 0 1 Y N N 207.294 216.643 198.972 -8.179  -0.936 0.162  C6  UDU 5   
UDU C7  C4  C 0 1 Y N N 208.440 217.050 198.295 -8.715  -0.797 -1.104 C7  UDU 6   
UDU C8  C5  C 0 1 N N N 210.214 211.856 201.736 -1.797  -1.833 -1.931 C8  UDU 7   
UDU C10 C6  C 0 1 Y N N 208.593 218.991 199.721 -10.442 -2.358 -0.544 C10 UDU 8   
UDU N12 N3  N 0 1 N N N 217.528 209.886 206.356 10.120  -2.737 0.491  N12 UDU 9   
UDU C13 C7  C 0 1 N N R 204.558 213.408 200.727 -5.086  -3.804 1.375  C13 UDU 10  
UDU C15 C8  C 0 1 N N N 206.982 212.633 200.887 -4.594  -2.577 -0.726 C15 UDU 11  
UDU C17 C9  C 0 1 N N N 203.082 213.188 201.114 -4.071  -3.282 2.395  C17 UDU 12  
UDU C20 C10 C 0 1 Y N N 204.924 212.736 206.862 0.961   -4.962 1.021  C20 UDU 13  
UDU C21 C11 C 0 1 N N S 210.597 216.434 203.057 -3.329  2.376  -1.534 C21 UDU 14  
UDU C22 C12 C 0 1 Y N N 204.796 211.672 207.750 1.488   -6.244 0.993  C22 UDU 15  
UDU C24 C13 C 0 1 Y N N 204.873 210.374 207.249 0.663   -7.313 0.693  C24 UDU 16  
UDU C26 C14 C 0 1 N N N 209.932 210.718 200.735 -0.783  -0.780 -2.381 C26 UDU 17  
UDU C28 C15 C 0 1 N N N 208.319 218.094 207.255 -7.356  2.824  -0.787 C28 UDU 18  
UDU C1  C16 C 0 1 N N R 209.331 213.097 201.552 -3.203  -1.399 -2.351 C1  UDU 19  
UDU O1  O1  O 0 1 N N N 209.498 213.909 203.777 -4.249  -0.136 -0.650 O1  UDU 20  
UDU C2  C17 C 0 1 N N S 205.483 217.065 200.772 -8.195  -1.931 2.459  C2  UDU 21  
UDU N2  N4  N 0 1 N N N 210.343 215.286 202.163 -3.110  1.059  -2.138 N2  UDU 22  
UDU O2  O2  O 0 1 N N N 211.856 207.903 207.004 4.711   2.989  -2.558 O2  UDU 23  
UDU C3  C18 C 0 1 N N N 204.793 215.773 200.310 -7.009  -2.859 2.414  C3  UDU 24  
UDU O3  O3  O 0 1 N N N 216.125 207.591 203.838 7.071   -2.344 -1.022 O3  UDU 25  
UDU N4  N5  N 0 1 N N N 206.148 218.925 204.544 -7.992  2.586  2.047  N4  UDU 26  
UDU O4  O4  O 0 1 N N N 216.024 207.394 206.114 8.966   -2.216 -2.146 O4  UDU 27  
UDU N5  N6  N 0 1 N N N 205.713 217.140 202.231 -7.746  -0.611 2.950  N5  UDU 28  
UDU O5  O5  O 0 1 N N N 219.288 208.456 206.140 8.790   -1.093 1.057  O5  UDU 29  
UDU N6  N7  N 0 1 N N N 205.364 212.281 202.815 -2.998  -4.173 0.161  N6  UDU 30  
UDU O6  O6  O 0 1 N N N 214.900 213.026 213.631 9.000   4.953  3.194  O6  UDU 31  
UDU N7  N8  N 0 1 Y N N 205.125 212.557 205.535 -0.312  -4.746 0.772  N7  UDU 32  
UDU O7  O7  O 0 1 Y N N 220.448 209.801 209.937 12.879  0.170  2.241  O7  UDU 33  
UDU N8  N9  N 0 1 Y N N 210.787 209.589 201.056 0.563   -1.192 -1.974 N8  UDU 34  
UDU O8  O8  O 0 1 N N N 208.259 216.811 203.164 -5.653  1.950  -1.723 O8  UDU 35  
UDU C9  C19 C 0 1 Y N N 209.086 218.222 198.673 -9.847  -1.508 -1.458 C9  UDU 36  
UDU N9  N10 N 0 1 Y N N 211.349 207.642 201.840 2.179   -1.798 -0.760 N9  UDU 37  
UDU O9  O9  O 0 1 N N N 208.052 220.073 205.042 -5.792  2.469  2.298  O9  UDU 38  
UDU N10 N11 N 0 1 Y N N 210.273 208.437 201.491 0.935   -1.472 -0.774 N10 UDU 39  
UDU O10 O10 O 0 1 N N N 203.586 217.140 202.945 -9.814  0.191  2.596  O10 UDU 40  
UDU C11 C20 C 0 1 Y N N 207.444 218.588 200.390 -9.907  -2.496 0.723  C11 UDU 41  
UDU N11 N12 N 0 1 Y N N 218.376 210.008 209.147 10.855  0.693  1.726  N11 UDU 42  
UDU O11 O11 O 0 1 N N N 202.555 219.317 204.268 -11.043 1.645  2.825  O11 UDU 43  
UDU C12 C21 C 0 1 Y N N 206.342 217.156 208.537 -6.936  4.884  -2.146 C12 UDU 44  
UDU O12 O12 O 0 1 N N N 204.215 215.703 199.222 -6.763  -3.566 3.362  O12 UDU 45  
UDU N13 N13 N 0 1 N N N 212.087 210.080 206.463 3.616   3.444  -0.666 N13 UDU 46  
UDU O13 O13 O 0 1 N N N 204.959 214.717 201.138 -6.224  -2.906 1.326  O13 UDU 47  
UDU C14 C22 C 0 1 N N S 205.528 212.377 201.354 -4.425  -3.886 -0.000 C14 UDU 48  
UDU O14 O14 O 0 1 N N N 207.220 212.698 199.682 -5.121  -1.638 -0.167 O14 UDU 49  
UDU O15 O15 O 0 1 N N N 205.746 210.088 202.990 -3.351  -6.362 0.033  O15 UDU 50  
UDU C16 C23 C 0 1 N N N 210.675 217.708 205.703 -4.010  4.013  0.697  C16 UDU 51  
UDU O16 O16 O 0 1 N N N 205.125 208.858 205.451 -1.528  -8.075 0.124  O16 UDU 52  
UDU C18 C24 C 0 1 N N N 205.468 211.155 203.536 -2.568  -5.450 0.212  C18 UDU 53  
UDU C19 C25 C 0 1 Y N N 205.216 211.283 205.034 -1.145  -5.740 0.485  C19 UDU 54  
UDU C23 C26 C 0 1 N N S 205.285 217.704 204.600 -8.199  1.786  3.285  C23 UDU 55  
UDU C25 C27 C 0 1 Y N N 205.081 210.160 205.885 -0.681  -7.059 0.428  C25 UDU 56  
UDU C27 C28 C 0 1 Y N N 212.151 209.564 201.125 1.626   -1.349 -2.795 C27 UDU 57  
UDU C29 C29 C 0 1 Y N N 212.463 208.335 201.669 2.657   -1.735 -2.007 C29 UDU 58  
UDU C30 C30 C 0 1 N N N 216.104 205.638 202.418 7.311   -0.238 -2.214 C30 UDU 59  
UDU C31 C31 C 0 1 N N N 212.700 208.482 204.877 4.206   1.136  -1.244 C31 UDU 60  
UDU C32 C32 C 0 1 N N N 213.189 207.264 204.553 4.817   0.302  -2.078 C32 UDU 61  
UDU C33 C33 C 0 1 N N N 212.169 208.771 206.190 4.198   2.574  -1.536 C33 UDU 62  
UDU C34 C34 C 0 1 N N N 209.746 214.149 202.592 -3.561  -0.115 -1.649 C34 UDU 63  
UDU C35 C35 C 0 1 N N N 209.322 216.939 203.775 -4.772  2.529  -1.123 C35 UDU 64  
UDU C36 C36 C 0 1 N N N 218.787 210.764 211.513 12.234  2.614  2.494  C36 UDU 65  
UDU C37 C37 C 0 1 N N R 213.893 206.834 203.260 5.043   -1.140 -1.690 C37 UDU 66  
UDU C38 C38 C 0 1 N N R 215.370 206.410 203.553 6.482   -1.514 -2.057 C38 UDU 67  
UDU C39 C39 C 0 1 N N R 217.622 211.769 211.382 10.903  3.327  2.737  C39 UDU 68  
UDU C40 C40 C 0 1 Y N N 207.055 218.281 208.074 -7.129  3.515  -2.107 C40 UDU 69  
UDU C41 C41 C 0 1 N N N 216.307 208.029 205.095 8.370   -2.648 -1.189 C41 UDU 70  
UDU C42 C42 C 0 1 N N R 216.841 209.454 205.115 9.090   -3.523 -0.194 C42 UDU 71  
UDU C43 C43 C 0 1 N N N 213.168 211.406 209.617 6.141   5.977  0.116  C43 UDU 72  
UDU C44 C44 C 0 1 N N N 215.680 210.469 204.973 9.785   -4.672 -0.932 C44 UDU 73  
UDU C45 C45 C 0 1 N N N 204.785 217.285 203.186 -8.663  0.400  2.915  C45 UDU 74  
UDU C46 C46 C 0 1 N N N 216.077 211.675 205.793 11.279  -4.570 -0.584 C46 UDU 75  
UDU C47 C47 C 0 1 N N N 216.830 211.039 206.944 11.372  -3.490 0.501  C47 UDU 76  
UDU C48 C48 C 0 1 N N N 211.169 217.509 202.116 -2.973  3.440  -2.576 C48 UDU 77  
UDU C49 C49 C 0 1 N N N 216.798 211.968 212.661 10.478  4.097  1.487  C49 UDU 78  
UDU C50 C50 C 0 1 N N N 218.665 209.281 206.814 9.930   -1.513 1.005  C50 UDU 79  
UDU C51 C51 C 0 1 N N N 217.523 205.213 202.850 7.991   0.096  -0.885 C51 UDU 80  
UDU C52 C52 C 0 1 Y N N 206.505 219.568 208.257 -7.113  2.782  -3.278 C52 UDU 81  
UDU C53 C53 C 0 1 N N N 211.633 210.656 207.728 4.110   4.841  -0.740 C53 UDU 82  
UDU C54 C54 C 0 1 N N N 212.692 211.539 208.362 5.323   4.927  0.155  C54 UDU 83  
UDU C55 C55 C 0 1 N N N 215.326 204.404 201.917 8.376   -0.452 -3.292 C55 UDU 84  
UDU C56 C56 C 0 1 N N N 205.467 220.176 204.137 -9.134  3.105  1.300  C56 UDU 85  
UDU C57 C57 C 0 1 N N N 214.163 212.278 210.239 7.305   6.004  1.009  C57 UDU 86  
UDU C58 C58 C 0 1 N N N 214.494 212.043 211.531 8.280   5.113  0.915  C58 UDU 87  
UDU C59 C59 C 0 1 N N S 215.517 212.776 212.394 9.454   5.171  1.857  C59 UDU 88  
UDU C60 C60 C 0 1 Y N N 219.136 209.606 208.146 10.998  -0.645 1.510  C60 UDU 89  
UDU C61 C61 C 0 1 N N N 211.764 216.737 200.952 -2.423  2.685  -3.795 C61 UDU 90  
UDU C62 C62 C 0 1 N N N 214.841 213.371 209.417 7.382   7.068  2.081  C62 UDU 91  
UDU C63 C63 C 0 1 Y N N 220.422 209.403 208.640 12.281  -0.958 1.817  C63 UDU 92  
UDU C64 C64 C 0 1 Y N N 205.305 219.717 208.938 -6.905  3.416  -4.489 C64 UDU 93  
UDU C65 C65 C 0 1 N N N 213.828 207.823 202.058 4.065   -2.038 -2.450 C65 UDU 94  
UDU C66 C66 C 0 1 Y N N 219.172 210.191 210.165 11.985  1.168  2.157  C66 UDU 95  
UDU C67 C67 C 0 1 N N N 204.422 220.495 205.222 -10.112 3.802  2.248  C67 UDU 96  
UDU C68 C68 C 0 1 N N N 210.818 215.555 200.807 -2.320  1.218  -3.360 C68 UDU 97  
UDU C69 C69 C 0 1 N N S 208.115 217.816 205.738 -6.491  3.483  0.289  C69 UDU 98  
UDU C70 C70 C 0 1 Y N N 204.632 218.603 209.422 -6.714  4.784  -4.528 C70 UDU 99  
UDU C71 C71 C 0 1 Y N N 205.145 217.329 209.220 -6.730  5.518  -3.357 C71 UDU 100 
UDU C72 C72 C 0 1 N N R 203.393 219.365 205.404 -10.477 2.835  3.378  C72 UDU 101 
UDU C73 C73 C 0 1 N N N 204.126 218.017 205.599 -9.215  2.472  4.187  C73 UDU 102 
UDU F1  F1  F 0 1 N N N 218.066 212.938 210.920 9.923   2.380  3.054  F1  UDU 103 
UDU H81 H1  H 0 1 N N N 207.665 212.660 202.770 -4.484  -3.055 -2.677 H81 UDU 104 
UDU H6  H2  H 0 1 N N N 206.800 215.727 198.683 -7.295  -0.380 0.438  H6  UDU 105 
UDU H7  H3  H 0 1 N N N 208.826 216.458 197.479 -8.250  -0.133 -1.818 H7  UDU 106 
UDU H9  H4  H 0 1 N N N 210.053 211.467 202.752 -1.558  -2.789 -2.395 H9  UDU 107 
UDU H8  H5  H 0 1 N N N 211.265 212.162 201.622 -1.757  -1.936 -0.846 H8  UDU 108 
UDU H11 H6  H 0 1 N N N 209.101 219.898 200.014 -11.326 -2.914 -0.820 H11 UDU 109 
UDU H13 H7  H 0 1 N N N 204.638 213.327 199.633 -5.422  -4.796 1.675  H13 UDU 110 
UDU H20 H8  H 0 1 N N N 202.766 212.182 200.801 -4.512  -3.308 3.391  H20 UDU 111 
UDU H19 H9  H 0 1 N N N 202.971 213.284 202.204 -3.181  -3.910 2.375  H19 UDU 112 
UDU H18 H10 H 0 1 N N N 202.456 213.941 200.614 -3.799  -2.257 2.144  H18 UDU 113 
UDU H21 H11 H 0 1 N N N 204.861 213.743 207.246 1.605   -4.127 1.255  H21 UDU 114 
UDU H22 H12 H 0 1 N N N 211.355 216.168 203.809 -2.687  2.491  -0.658 H22 UDU 115 
UDU H23 H13 H 0 1 N N N 204.640 211.848 208.804 2.535   -6.407 1.204  H23 UDU 116 
UDU H24 H14 H 0 1 N N N 204.772 209.532 207.917 1.051   -8.320 0.665  H24 UDU 117 
UDU H26 H15 H 0 1 N N N 210.145 211.064 199.713 -0.820  -0.680 -3.466 H26 UDU 118 
UDU H25 H16 H 0 1 N N N 208.877 210.415 200.807 -1.025  0.178  -1.920 H25 UDU 119 
UDU H29 H17 H 0 1 N N N 208.873 217.245 207.681 -8.406  2.906  -0.510 H29 UDU 120 
UDU H28 H18 H 0 1 N N N 208.921 219.010 207.351 -7.085  1.772  -0.877 H28 UDU 121 
UDU H1  H19 H 0 1 N N N 209.460 213.502 200.537 -3.226  -1.239 -3.428 H1  UDU 122 
UDU H5  H20 H 0 1 N N N 204.778 217.875 200.533 -8.950  -2.336 3.132  H5  UDU 123 
UDU H84 H21 H 0 1 N N N 206.663 217.076 202.537 -6.845  -0.470 3.280  H84 UDU 124 
UDU H82 H22 H 0 1 N N N 205.158 213.125 203.310 -2.362  -3.444 0.232  H82 UDU 125 
UDU H87 H23 H 0 1 N N N 215.507 213.484 214.201 8.618   4.077  3.342  H87 UDU 126 
UDU H10 H24 H 0 1 N N N 209.976 218.537 198.149 -10.266 -1.399 -2.447 H10 UDU 127 
UDU H12 H25 H 0 1 N N N 207.063 219.190 201.201 -10.375 -3.156 1.438  H12 UDU 128 
UDU H85 H26 H 0 1 N N N 202.813 218.589 203.714 -11.847 1.795  2.307  H85 UDU 129 
UDU H2  H27 H 0 1 N N N 206.726 216.162 208.361 -6.953  5.458  -1.231 H2  UDU 130 
UDU H83 H28 H 0 1 N N N 212.359 210.716 205.741 2.927   3.170  -0.041 H83 UDU 131 
UDU H14 H29 H 0 1 N N N 205.243 211.400 200.937 -4.891  -4.684 -0.579 H14 UDU 132 
UDU H17 H30 H 0 1 N N N 210.493 218.138 206.699 -3.680  3.373  1.516  H17 UDU 133 
UDU H16 H31 H 0 1 N N N 211.216 216.756 205.808 -3.168  4.225  0.039  H16 UDU 134 
UDU H15 H32 H 0 1 N N N 211.278 218.408 205.106 -4.400  4.948  1.101  H15 UDU 135 
UDU H86 H33 H 0 1 N N N 205.338 208.839 204.525 -1.588  -8.267 -0.822 H86 UDU 136 
UDU H3  H34 H 0 1 N N N 205.874 216.872 205.013 -7.244  1.700  3.815  H3  UDU 137 
UDU H27 H35 H 0 1 N N N 212.838 210.340 200.819 1.648   -1.197 -3.864 H27 UDU 138 
UDU H30 H36 H 0 1 N N N 216.211 206.329 201.568 6.659   0.585  -2.506 H30 UDU 139 
UDU H31 H37 H 0 1 N N N 212.706 209.263 204.132 3.730   0.760  -0.350 H31 UDU 140 
UDU H32 H38 H 0 1 N N N 213.068 206.495 205.301 5.226   0.669  -3.008 H32 UDU 141 
UDU H35 H39 H 0 1 N N N 218.479 209.943 212.177 12.757  3.094  1.666  H35 UDU 142 
UDU H33 H40 H 0 1 N N N 219.658 211.279 211.946 12.847  2.676  3.394  H33 UDU 143 
UDU H36 H41 H 0 1 N N N 213.381 205.920 202.924 4.895   -1.258 -0.616 H36 UDU 144 
UDU H37 H42 H 0 1 N N N 215.359 205.763 204.443 6.481   -2.061 -3.000 H37 UDU 145 
UDU H38 H43 H 0 1 N N N 216.933 211.338 210.640 11.012  4.022  3.569  H38 UDU 146 
UDU H39 H44 H 0 1 N N N 217.522 209.586 204.261 8.374   -3.921 0.524  H39 UDU 147 
UDU H40 H45 H 0 1 N N N 212.783 210.590 210.210 5.906   6.796  -0.536 H40 UDU 148 
UDU H41 H46 H 0 1 N N N 215.546 210.751 203.918 9.386   -5.629 -0.595 H41 UDU 149 
UDU H42 H47 H 0 1 N N N 214.745 210.036 205.358 9.643   -4.567 -2.008 H42 UDU 150 
UDU H43 H48 H 0 1 N N N 216.724 212.354 205.218 11.643  -5.523 -0.199 H43 UDU 151 
UDU H44 H49 H 0 1 N N N 215.193 212.225 206.149 11.852  -4.273 -1.462 H44 UDU 152 
UDU H46 H50 H 0 1 N N N 217.552 211.750 207.373 12.206  -2.822 0.285  H46 UDU 153 
UDU H47 H51 H 0 1 N N N 216.131 210.709 207.727 11.515  -3.956 1.475  H47 UDU 154 
UDU H49 H52 H 0 1 N N N 211.946 218.097 202.627 -3.864  4.003  -2.855 H49 UDU 155 
UDU H48 H53 H 0 1 N N N 210.371 218.181 201.767 -2.213  4.113  -2.179 H48 UDU 156 
UDU H50 H54 H 0 1 N N N 216.520 210.982 213.063 11.351  4.569  1.038  H50 UDU 157 
UDU H51 H55 H 0 1 N N N 217.411 212.506 213.400 10.032  3.406  0.771  H51 UDU 158 
UDU H54 H56 H 0 1 N N N 218.077 206.093 203.207 8.824   -0.587 -0.721 H54 UDU 159 
UDU H53 H57 H 0 1 N N N 217.453 204.471 203.659 8.361   1.120  -0.913 H53 UDU 160 
UDU H52 H58 H 0 1 N N N 218.050 204.771 201.992 7.271   -0.008 -0.073 H52 UDU 161 
UDU H55 H59 H 0 1 N N N 207.017 220.435 207.868 -7.263  1.712  -3.248 H55 UDU 162 
UDU H58 H60 H 0 1 N N N 210.733 211.260 207.541 4.386   5.085  -1.765 H58 UDU 163 
UDU H57 H61 H 0 1 N N N 211.389 209.839 208.423 3.339   5.527  -0.388 H57 UDU 164 
UDU H59 H62 H 0 1 N N N 213.097 212.339 207.760 5.529   4.121  0.846  H59 UDU 165 
UDU H61 H63 H 0 1 N N N 214.315 204.708 201.609 9.347   -0.596 -2.819 H61 UDU 166 
UDU H60 H64 H 0 1 N N N 215.853 203.962 201.059 8.125   -1.334 -3.881 H60 UDU 167 
UDU H62 H65 H 0 1 N N N 215.256 203.662 202.726 8.414   0.421  -3.943 H62 UDU 168 
UDU H45 H66 H 0 1 N N N 206.196 220.996 204.063 -8.784  3.819  0.554  H45 UDU 169 
UDU H34 H67 H 0 1 N N N 204.971 220.037 203.165 -9.642  2.282  0.798  H34 UDU 170 
UDU H63 H68 H 0 1 N N N 213.966 211.233 212.012 8.235   4.341  0.159  H63 UDU 171 
UDU H64 H69 H 0 1 N N N 215.790 213.720 211.899 9.921   6.154  1.791  H64 UDU 172 
UDU H66 H70 H 0 1 N N N 212.786 216.400 201.182 -3.108  2.781  -4.638 H66 UDU 173 
UDU H65 H71 H 0 1 N N N 211.777 217.348 200.037 -1.439  3.070  -4.064 H65 UDU 174 
UDU H69 H72 H 0 1 N N N 215.553 213.919 210.051 6.546   7.758  1.970  H69 UDU 175 
UDU H68 H73 H 0 1 N N N 215.378 212.915 208.573 7.337   6.597  3.063  H68 UDU 176 
UDU H70 H74 H 0 1 N N N 214.080 214.067 209.034 8.320   7.615  1.983  H70 UDU 177 
UDU H71 H75 H 0 1 N N N 221.256 208.998 208.086 12.738  -1.933 1.736  H71 UDU 178 
UDU H72 H76 H 0 1 N N N 204.893 220.703 209.092 -6.893  2.842  -5.404 H72 UDU 179 
UDU H73 H77 H 0 1 N N N 214.253 207.310 201.182 4.295   -3.083 -2.240 H73 UDU 180 
UDU H74 H78 H 0 1 N N N 214.450 208.694 202.310 4.158   -1.853 -3.520 H74 UDU 181 
UDU H56 H79 H 0 1 N N N 204.943 220.654 206.177 -9.644  4.693  2.666  H56 UDU 182 
UDU H67 H80 H 0 1 N N N 203.889 221.414 204.938 -11.013 4.083  1.702  H67 UDU 183 
UDU H75 H81 H 0 1 N N N 209.977 215.811 200.146 -1.278  0.964  -3.162 H75 UDU 184 
UDU H76 H82 H 0 1 N N N 211.350 214.681 200.402 -2.716  0.571  -4.143 H76 UDU 185 
UDU H77 H83 H 0 1 N N N 207.437 216.954 205.655 -6.739  4.541  0.364  H77 UDU 186 
UDU H79 H84 H 0 1 N N N 203.703 218.729 209.959 -6.551  5.280  -5.473 H79 UDU 187 
UDU H80 H85 H 0 1 N N N 204.611 216.469 209.596 -6.584  6.588  -3.388 H80 UDU 188 
UDU H78 H86 H 0 1 N N N 202.800 219.573 206.307 -11.201 3.307  4.043  H78 UDU 189 
UDU H88 H87 H 0 1 N N N 203.380 217.214 205.507 -9.477  1.802  5.006  H88 UDU 190 
UDU H4  H88 H 0 1 N N N 204.549 218.010 206.614 -8.776  3.382  4.595  H4  UDU 191 
# 
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 
UDU C7  C9  DOUB Y N 1   
UDU C7  C6  SING Y N 2   
UDU C9  C10 SING Y N 3   
UDU C6  C5  DOUB Y N 4   
UDU O12 C3  DOUB N N 5   
UDU O14 C15 DOUB N N 6   
UDU C10 C11 DOUB Y N 7   
UDU C5  C11 SING Y N 8   
UDU C5  C2  SING N N 9   
UDU C3  C2  SING N N 10  
UDU C3  O13 SING N N 11  
UDU C13 C17 SING N N 12  
UDU C13 O13 SING N N 13  
UDU C13 C14 SING N N 14  
UDU C26 N8  SING N N 15  
UDU C26 C8  SING N N 16  
UDU C2  N5  SING N N 17  
UDU C68 C61 SING N N 18  
UDU C68 N2  SING N N 19  
UDU C15 C14 SING N N 20  
UDU C15 N1  SING N N 21  
UDU C61 C48 SING N N 22  
UDU N8  C27 SING Y N 23  
UDU N8  N10 SING Y N 24  
UDU C27 C29 DOUB Y N 25  
UDU C14 N6  SING N N 26  
UDU N10 N9  DOUB Y N 27  
UDU C1  C8  SING N N 28  
UDU C1  N1  SING N N 29  
UDU C1  C34 SING N N 30  
UDU C29 N9  SING Y N 31  
UDU C29 C65 SING N N 32  
UDU C55 C30 SING N N 33  
UDU C65 C37 SING N N 34  
UDU C48 C21 SING N N 35  
UDU N2  C34 SING N N 36  
UDU N2  C21 SING N N 37  
UDU N5  C45 SING N N 38  
UDU C30 C51 SING N N 39  
UDU C30 C38 SING N N 40  
UDU C34 O1  DOUB N N 41  
UDU N6  C18 SING N N 42  
UDU O10 C45 DOUB N N 43  
UDU O15 C18 DOUB N N 44  
UDU C21 C35 SING N N 45  
UDU O8  C35 DOUB N N 46  
UDU C45 C23 SING N N 47  
UDU C37 C38 SING N N 48  
UDU C37 C32 SING N N 49  
UDU C18 C19 SING N N 50  
UDU C38 O3  SING N N 51  
UDU C35 N3  SING N N 52  
UDU O3  C41 SING N N 53  
UDU C56 N4  SING N N 54  
UDU C56 C67 SING N N 55  
UDU O11 C72 SING N N 56  
UDU N4  C23 SING N N 57  
UDU N4  C4  SING N N 58  
UDU C32 C31 DOUB N E 59  
UDU C23 C73 SING N N 60  
UDU C31 C33 SING N N 61  
UDU C44 C42 SING N N 62  
UDU C44 C46 SING N N 63  
UDU N3  C16 SING N N 64  
UDU N3  C69 SING N N 65  
UDU C19 N7  DOUB Y N 66  
UDU C19 C25 SING Y N 67  
UDU O9  C4  DOUB N N 68  
UDU C4  C69 SING N N 69  
UDU C41 C42 SING N N 70  
UDU C41 O4  DOUB N N 71  
UDU C42 N12 SING N N 72  
UDU C67 C72 SING N N 73  
UDU C72 C73 SING N N 74  
UDU O16 C25 SING N N 75  
UDU N7  C20 SING Y N 76  
UDU C69 C28 SING N N 77  
UDU C46 C47 SING N N 78  
UDU C25 C24 DOUB Y N 79  
UDU O5  C50 DOUB N N 80  
UDU C33 N13 SING N N 81  
UDU C33 O2  DOUB N N 82  
UDU N12 C50 SING N N 83  
UDU N12 C47 SING N N 84  
UDU N13 C53 SING N N 85  
UDU C50 C60 SING N N 86  
UDU C20 C22 DOUB Y N 87  
UDU C24 C22 SING Y N 88  
UDU C28 C40 SING N N 89  
UDU C53 C54 SING N N 90  
UDU C40 C52 DOUB Y N 91  
UDU C40 C12 SING Y N 92  
UDU C60 C63 DOUB Y N 93  
UDU C60 N11 SING Y N 94  
UDU C52 C64 SING Y N 95  
UDU C54 C43 DOUB N E 96  
UDU C12 C71 DOUB Y N 97  
UDU C63 O7  SING Y N 98  
UDU C64 C70 DOUB Y N 99  
UDU N11 C66 DOUB Y N 100 
UDU C71 C70 SING Y N 101 
UDU C62 C57 SING N N 102 
UDU C43 C57 SING N N 103 
UDU O7  C66 SING Y N 104 
UDU C66 C36 SING N N 105 
UDU C57 C58 DOUB N E 106 
UDU F1  C39 SING N N 107 
UDU C39 C36 SING N N 108 
UDU C39 C49 SING N N 109 
UDU C58 C59 SING N N 110 
UDU C59 C49 SING N N 111 
UDU C59 O6  SING N N 112 
UDU N1  H81 SING N N 113 
UDU C6  H6  SING N N 114 
UDU C7  H7  SING N N 115 
UDU C8  H9  SING N N 116 
UDU C8  H8  SING N N 117 
UDU C10 H11 SING N N 118 
UDU C13 H13 SING N N 119 
UDU C17 H20 SING N N 120 
UDU C17 H19 SING N N 121 
UDU C17 H18 SING N N 122 
UDU C20 H21 SING N N 123 
UDU C21 H22 SING N N 124 
UDU C22 H23 SING N N 125 
UDU C24 H24 SING N N 126 
UDU C26 H26 SING N N 127 
UDU C26 H25 SING N N 128 
UDU C28 H29 SING N N 129 
UDU C28 H28 SING N N 130 
UDU C1  H1  SING N N 131 
UDU C2  H5  SING N N 132 
UDU N5  H84 SING N N 133 
UDU N6  H82 SING N N 134 
UDU O6  H87 SING N N 135 
UDU C9  H10 SING N N 136 
UDU C11 H12 SING N N 137 
UDU O11 H85 SING N N 138 
UDU C12 H2  SING N N 139 
UDU N13 H83 SING N N 140 
UDU C14 H14 SING N N 141 
UDU C16 H17 SING N N 142 
UDU C16 H16 SING N N 143 
UDU C16 H15 SING N N 144 
UDU O16 H86 SING N N 145 
UDU C23 H3  SING N N 146 
UDU C27 H27 SING N N 147 
UDU C30 H30 SING N N 148 
UDU C31 H31 SING N N 149 
UDU C32 H32 SING N N 150 
UDU C36 H35 SING N N 151 
UDU C36 H33 SING N N 152 
UDU C37 H36 SING N N 153 
UDU C38 H37 SING N N 154 
UDU C39 H38 SING N N 155 
UDU C42 H39 SING N N 156 
UDU C43 H40 SING N N 157 
UDU C44 H41 SING N N 158 
UDU C44 H42 SING N N 159 
UDU C46 H43 SING N N 160 
UDU C46 H44 SING N N 161 
UDU C47 H46 SING N N 162 
UDU C47 H47 SING N N 163 
UDU C48 H49 SING N N 164 
UDU C48 H48 SING N N 165 
UDU C49 H50 SING N N 166 
UDU C49 H51 SING N N 167 
UDU C51 H54 SING N N 168 
UDU C51 H53 SING N N 169 
UDU C51 H52 SING N N 170 
UDU C52 H55 SING N N 171 
UDU C53 H58 SING N N 172 
UDU C53 H57 SING N N 173 
UDU C54 H59 SING N N 174 
UDU C55 H61 SING N N 175 
UDU C55 H60 SING N N 176 
UDU C55 H62 SING N N 177 
UDU C56 H45 SING N N 178 
UDU C56 H34 SING N N 179 
UDU C58 H63 SING N N 180 
UDU C59 H64 SING N N 181 
UDU C61 H66 SING N N 182 
UDU C61 H65 SING N N 183 
UDU C62 H69 SING N N 184 
UDU C62 H68 SING N N 185 
UDU C62 H70 SING N N 186 
UDU C63 H71 SING N N 187 
UDU C64 H72 SING N N 188 
UDU C65 H73 SING N N 189 
UDU C65 H74 SING N N 190 
UDU C67 H56 SING N N 191 
UDU C67 H67 SING N N 192 
UDU C68 H75 SING N N 193 
UDU C68 H76 SING N N 194 
UDU C69 H77 SING N N 195 
UDU C70 H79 SING N N 196 
UDU C71 H80 SING N N 197 
UDU C72 H78 SING N N 198 
UDU C73 H88 SING N N 199 
UDU C73 H4  SING N N 200 
# 
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 
UDU SMILES           ACDLabs              12.01 "CC1=CC(O)CC(F)Cc2nc(co2)C(=O)N2CCCC2C(=O)OC(C(C)C)C(C=CC(=O)NCC=C1)Cc1cn(nn1)CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C2CC(O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O)c1ccccc1"                                                                                                                                                                                                                                                                                                                                                                                                                 
UDU InChI            InChI                1.06  "InChI=1S/C73H88FN13O16/c1-42(2)64-47(24-25-59(91)75-28-12-16-43(3)34-51(89)37-48(74)38-60-77-53(41-101-60)69(96)86-31-15-22-55(86)72(99)103-64)36-49-40-84(82-81-49)32-27-52-68(95)85-30-14-21-54(85)70(97)83(5)57(35-45-17-8-6-9-18-45)71(98)87-33-26-50(88)39-56(87)65(92)80-62(46-19-10-7-11-20-46)73(100)102-44(4)61(66(93)78-52)79-67(94)63-58(90)23-13-29-76-63/h6-13,16-20,23-25,29,34,40-42,44,47-48,50-52,54-57,61-62,64,88-90H,14-15,21-22,26-28,30-33,35-39H2,1-5H3,(H,75,91)(H,78,93)(H,79,94)(H,80,92)/b16-12+,25-24+,43-34+/t44-,47+,48-,50-,51-,52-,54+,55-,56+,57+,61+,62+,64-/m1/s1" 
UDU InChIKey         InChI                1.06  AKWYIICERUUSEV-ICXLGISRSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            
UDU SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1Cc4cn(CC[C@H]5NC(=O)[C@@H](NC(=O)c6ncccc6O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]7C[C@H](O)CCN7C(=O)[C@H](Cc8ccccc8)N(C)C(=O)[C@@H]9CCCN9C5=O)c%10ccccc%10)nn4)n3"                                                                                                                                                                                                                                                                                                                                                 
UDU SMILES           CACTVS               3.385 "CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1Cc4cn(CC[CH]5NC(=O)[CH](NC(=O)c6ncccc6O)[CH](C)OC(=O)[CH](NC(=O)[CH]7C[CH](O)CCN7C(=O)[CH](Cc8ccccc8)N(C)C(=O)[CH]9CCCN9C5=O)c%10ccccc%10)nn4)n3"                                                                                                                                                                                                                                                                                                                                                                        
UDU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC[C@H](C[C@H]3C(=O)N[C@H](C(=O)O1)c4ccccc4)O)Cc5ccccc5)C)CCn6cc(nn6)C[C@@H]7/C=C/C(=O)NC/C=C/C(=C/[C@H](C[C@H](Cc8nc(co8)C(=O)N9CCC[C@@H]9C(=O)O[C@@H]7C(C)C)F)O)/C)NC(=O)c1c(cccn1)O"                                                                                                                                                                                                                                                                                                                                               
UDU SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(CC3C(=O)NC(C(=O)O1)c4ccccc4)O)Cc5ccccc5)C)CCn6cc(nn6)CC7C=CC(=O)NCC=CC(=CC(CC(Cc8nc(co8)C(=O)N9CCCC9C(=O)OC7C(C)C)F)O)C)NC(=O)c1c(cccn1)O"                                                                                                                                                                                                                                                                                                                                                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
UDU "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(4R,6R,9S,10R,13S,15aS,17R,20R,22S,24aS)-22-benzyl-6-[2-(4-{[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]methyl}-1H-1,2,3-triazol-1-yl)ethyl]-17-hydroxy-10,23-dimethyl-5,8,12,15,21,24-hexaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide"                            
UDU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(3~{S},6~{S},12~{R},15~{S},16~{R},19~{S},22~{S},24~{R})-12-[2-[4-[[(7~{R},10~{R},11~{R},12~{E},17~{E},19~{E},21~{S},23~{R})-23-fluoranyl-19-methyl-21-oxidanyl-2,8,14-tris(oxidanylidene)-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),12,17,19,25(28)-pentaen-11-yl]methyl]-1,2,3-triazol-1-yl]ethyl]-4,16-dimethyl-24-oxidanyl-2,5,11,14,18,21-hexakis(oxidanylidene)-19-phenyl-3-(phenylmethyl)-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-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 
UDU "Create component" 2022-08-17 RCSB 
UDU "Initial release"  2023-06-28 RCSB 
# 
