data_UCR
# 
_chem_comp.id                                    UCR 
_chem_comp.name                                  "N-{(4R,6R,9S,10R,13S,15aS,17R,20R,22S,24aS)-22-benzyl-6-[3-(4-{[(3R,4R,5E,10E,12E,14S,16R,23R,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)propyl]-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                               "C74 H90 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                        1436.582 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UCR 
_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        8E35 
_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 
UCR N1  N1  N 0 1 N N N 171.326 178.126 168.211 2.687   -2.604 2.155  N1  UCR 1   
UCR N3  N2  N 0 1 Y N N 168.429 177.498 171.988 -0.747  -5.331 -0.402 N3  UCR 2   
UCR C4  C1  C 0 1 N N N 172.993 179.585 169.154 1.998   -0.292 1.873  C4  UCR 3   
UCR C5  C2  C 0 1 N N N 167.944 182.556 170.020 7.569   0.392  -1.646 C5  UCR 4   
UCR C6  C3  C 0 1 N N N 168.569 185.417 171.078 7.626   3.923  -0.636 C6  UCR 5   
UCR C7  C4  C 0 1 N N N 167.508 185.679 172.164 8.175   4.641  -1.865 C7  UCR 6   
UCR C8  C5  C 0 1 N N R 166.502 184.523 172.309 9.099   3.739  -2.710 C8  UCR 7   
UCR C10 C6  C 0 1 N N S 168.658 182.451 167.601 7.184   -1.962 -2.004 C10 UCR 8   
UCR N12 N3  N 0 1 N N N 169.271 184.165 171.449 6.947   2.693  -1.070 N12 UCR 9   
UCR C13 C7  C 0 1 Y N N 169.948 182.831 166.874 7.621   -1.964 -0.562 C13 UCR 10  
UCR C15 C8  C 0 1 Y N N 171.594 182.563 165.102 7.124   -1.628 1.756  C15 UCR 11  
UCR C17 C9  C 0 1 Y N N 171.788 184.407 166.647 9.318   -2.316 1.090  C17 UCR 12  
UCR C20 C10 C 0 1 N N S 168.899 177.728 167.823 3.253   -3.909 0.131  C20 UCR 13  
UCR C21 C11 C 0 1 N N N 170.319 178.094 167.328 3.265   -2.636 0.937  C21 UCR 14  
UCR C22 C12 C 0 1 N N N 173.788 182.911 172.667 2.799   3.073  -0.549 C22 UCR 15  
UCR C24 C13 C 0 1 N N N 168.813 176.288 169.872 1.281   -5.104 0.916  C24 UCR 16  
UCR C26 C14 C 0 1 Y N N 168.166 177.554 173.315 -1.953  -5.797 -0.636 C26 UCR 17  
UCR C28 C15 C 0 1 Y N N 167.990 176.413 174.092 -2.576  -6.652 0.262  C28 UCR 18  
UCR C1  C16 C 0 1 N N R 172.648 178.689 167.951 1.624   -1.639 2.438  C1  UCR 19  
UCR O1  O1  O 0 1 N N N 172.707 179.175 170.283 2.739   -0.217 0.915  O1  UCR 20  
UCR C2  C17 C 0 1 Y N N 169.433 182.442 175.475 8.193   2.254  1.597  C2  UCR 21  
UCR N2  N4  N 0 1 N N N 168.788 177.488 169.272 1.872   -4.364 -0.043 N2  UCR 22  
UCR O2  O2  O 0 1 N N N 171.152 185.327 171.999 5.194   1.343  -0.936 O2  UCR 23  
UCR C3  C18 C 0 1 N N S 168.430 182.928 171.453 7.594   1.826  -2.105 C3  UCR 24  
UCR O3  O3  O 0 1 N N N 166.748 182.399 169.767 7.875   0.107  -0.507 O3  UCR 25  
UCR N4  N5  N 0 1 Y N N 173.814 174.477 167.855 -3.250  -0.894 2.132  N4  UCR 26  
UCR O4  O4  O 0 1 N N N 165.666 184.496 171.171 10.443  4.205  -2.578 O4  UCR 27  
UCR N5  N6  N 0 1 Y N N 174.457 172.904 169.216 -4.594  0.020  3.478  N5  UCR 28  
UCR O5  O5  O 0 1 N N N 167.327 181.165 166.039 5.148   -2.351 -3.125 O5  UCR 29  
UCR N6  N7  N 0 1 Y N N 173.351 173.514 168.654 -3.575  -0.757 3.371  N6  UCR 30  
UCR O6  O6  O 0 1 N N N 168.232 180.064 167.823 5.235   -3.155 -1.068 O6  UCR 31  
UCR N7  N8  N 0 1 Y N N 181.850 175.350 176.299 -5.286  2.237  -3.342 N7  UCR 32  
UCR O7  O7  O 0 1 N N N 170.475 178.365 166.137 3.795   -1.640 0.491  O7  UCR 33  
UCR N8  N9  N 0 1 N N N 181.104 175.010 173.471 -7.172  4.579  -1.140 N8  UCR 34  
UCR O8  O8  O 0 1 N N N 169.026 175.267 169.219 1.862   -5.320 1.962  O8  UCR 35  
UCR C9  C19 C 0 1 N N N 167.264 183.184 172.461 9.048   2.276  -2.293 C9  UCR 36  
UCR N9  N10 N 0 1 N N N 175.426 174.865 173.709 -6.558  -3.975 1.441  N9  UCR 37  
UCR O9  O9  O 0 1 N N N 168.427 173.823 171.560 0.047   -6.844 2.769  O9  UCR 38  
UCR N10 N11 N 0 1 N N N 173.571 180.784 168.908 1.505   0.829  2.439  N10 UCR 39  
UCR O10 O10 O 0 1 N N N 174.783 172.953 174.715 -8.080  -2.839 0.282  O10 UCR 40  
UCR C11 C20 C 0 1 N N N 167.972 181.174 167.090 5.781   -2.503 -2.108 C11 UCR 41  
UCR N11 N12 N 0 1 N N N 172.509 182.718 171.956 3.687   2.888  0.602  N11 UCR 42  
UCR O11 O11 O 0 1 N N N 179.437 172.853 170.973 -8.430  2.414  0.997  O11 UCR 43  
UCR C12 C21 C 0 1 N N N 170.514 184.272 171.998 5.759   2.342  -0.545 C12 UCR 44  
UCR O12 O12 O 0 1 N N N 179.478 172.689 173.255 -7.518  4.170  1.975  O12 UCR 45  
UCR N13 N13 N 0 1 N N N 168.879 182.465 169.065 7.201   -0.580 -2.525 N13 UCR 46  
UCR O13 O13 O 0 1 N N N 182.927 173.651 173.399 -6.348  2.574  -0.721 O13 UCR 47  
UCR C14 C22 C 0 1 Y N N 170.451 182.125 165.765 6.724   -1.621 0.432  C14 UCR 48  
UCR O14 O14 O 0 1 N N N 178.097 178.007 180.818 -4.207  -2.973 -5.558 O14 UCR 49  
UCR O15 O15 O 0 1 Y N N 183.835 174.986 177.244 -5.174  3.753  -4.867 O15 UCR 50  
UCR C16 C23 C 0 1 Y N N 172.257 183.703 165.544 8.420   -1.979 2.085  C16 UCR 51  
UCR O16 O16 O 0 1 N N N 171.408 182.088 170.066 3.995   2.207  2.710  O16 UCR 52  
UCR C18 C24 C 0 1 Y N N 170.640 183.974 167.303 8.917   -2.315 -0.233 C18 UCR 53  
UCR C19 C25 C 0 1 N N R 167.859 178.772 167.333 3.881   -3.650 -1.240 C19 UCR 54  
UCR C23 C26 C 0 1 N N N 166.412 178.464 167.772 3.049   -2.609 -1.993 C23 UCR 55  
UCR C25 C27 C 0 1 Y N N 168.533 176.276 171.372 -0.074  -5.654 0.696  C25 UCR 56  
UCR C27 C28 C 0 1 N N S 173.765 181.813 169.949 1.747   2.194  1.973  C27 UCR 57  
UCR C29 C29 C 0 1 Y N N 168.088 175.166 173.477 -1.916  -7.019 1.421  C29 UCR 58  
UCR C30 C30 C 0 1 Y N N 168.360 175.080 172.109 -0.639  -6.512 1.647  C30 UCR 59  
UCR C31 C31 C 0 1 Y N N 175.185 174.483 167.870 -4.109  -0.163 1.385  C31 UCR 60  
UCR C32 C32 C 0 1 N N N 171.428 183.336 174.184 5.786   2.880  1.876  C32 UCR 61  
UCR C33 C33 C 0 1 Y N N 175.553 173.486 168.755 -4.966  0.419  2.257  C33 UCR 62  
UCR C34 C34 C 0 1 N N N 179.156 170.743 169.776 -8.467  2.800  3.397  C34 UCR 63  
UCR C35 C35 C 0 1 N N N 175.676 172.784 172.577 -7.114  -1.659 2.033  C35 UCR 64  
UCR C36 C36 C 0 1 N N N 176.587 173.180 171.661 -7.739  -0.526 1.713  C36 UCR 65  
UCR C37 C37 C 0 1 N N N 175.264 173.532 173.743 -7.282  -2.853 1.200  C37 UCR 66  
UCR C38 C38 C 0 1 N N N 172.465 182.222 170.686 3.226   2.427  1.798  C38 UCR 67  
UCR C39 C39 C 0 1 N N N 182.129 176.018 178.718 -4.204  1.483  -5.455 C39 UCR 68  
UCR C40 C40 C 0 1 N N R 177.086 172.315 170.501 -7.416  0.743  2.461  C40 UCR 69  
UCR C41 C41 C 0 1 N N R 178.527 171.769 170.776 -8.544  1.755  2.283  C41 UCR 70  
UCR C42 C42 C 0 1 N N R 180.924 176.975 178.577 -3.758  0.258  -4.660 C42 UCR 71  
UCR C43 C43 C 0 1 Y N N 170.167 183.550 175.003 7.249   3.239  1.817  C43 UCR 72  
UCR C44 C44 C 0 1 N N N 179.791 173.260 172.207 -8.057  3.706  0.998  C44 UCR 73  
UCR C45 C45 C 0 1 N N R 180.585 174.558 172.161 -8.302  4.577  -0.198 C45 UCR 74  
UCR C46 C46 C 0 1 N N N 176.486 176.515 176.694 -5.439  -4.859 -1.931 C46 UCR 75  
UCR C47 C47 C 0 1 N N N 179.731 175.762 171.711 -8.559  6.022  0.221  C47 UCR 76  
UCR C48 C48 C 0 1 N N N 179.125 176.295 172.996 -7.837  6.895  -0.817 C48 UCR 77  
UCR C49 C49 C 0 1 N N N 180.230 176.065 174.021 -6.996  5.930  -1.661 C49 UCR 78  
UCR C50 C50 C 0 1 N N N 174.351 183.007 169.173 1.194   3.162  3.024  C50 UCR 79  
UCR C51 C51 C 0 1 N N N 180.046 177.073 179.833 -4.849  -0.817 -4.674 C51 UCR 80  
UCR C52 C52 C 0 1 N N N 182.232 174.463 174.020 -6.476  3.489  -1.512 C52 UCR 81  
UCR C53 C53 C 0 1 N N N 178.176 169.652 169.305 -9.591  3.823  3.217  C53 UCR 82  
UCR C54 C54 C 0 1 Y N N 169.644 184.849 175.185 7.645   4.553  1.984  C54 UCR 83  
UCR C55 C55 C 0 1 N N N 175.001 175.788 174.764 -6.451  -4.931 0.312  C55 UCR 84  
UCR C56 C56 C 0 1 N N N 176.140 176.572 175.391 -5.694  -4.232 -0.788 C56 UCR 85  
UCR C57 C57 C 0 1 N N N 179.934 171.341 168.581 -8.618  2.111  4.755  C57 UCR 86  
UCR C58 C58 C 0 1 N N N 177.504 177.340 177.345 -4.699  -4.152 -2.989 C58 UCR 87  
UCR C59 C59 C 0 1 N N N 177.753 177.117 178.659 -4.980  -2.892 -3.297 C59 UCR 88  
UCR C60 C60 C 0 1 N N S 178.737 177.842 179.575 -4.210  -2.177 -4.370 C60 UCR 89  
UCR C61 C61 C 0 1 Y N N 182.629 174.831 175.369 -5.865  3.368  -2.846 C61 UCR 90  
UCR C62 C62 C 0 1 N N N 175.017 182.396 167.955 0.681   2.292  4.182  C62 UCR 91  
UCR C63 C63 C 0 1 N N N 178.249 178.405 176.545 -3.589  -4.880 -3.708 C63 UCR 92  
UCR C64 C64 C 0 1 Y N N 183.868 174.570 175.953 -5.788  4.316  -3.815 C64 UCR 93  
UCR C65 C65 C 0 1 Y N N 168.450 185.025 175.868 8.987   4.882  1.930  C65 UCR 94  
UCR C66 C66 C 0 1 N N N 176.951 173.041 169.139 -6.113  1.335  1.918  C66 UCR 95  
UCR C67 C67 C 0 1 Y N N 182.577 175.467 177.379 -4.885  2.483  -4.551 C67 UCR 96  
UCR C68 C68 C 0 1 N N N 174.101 181.231 167.620 0.639   0.866  3.618  C68 UCR 97  
UCR C69 C69 C 0 1 N N S 171.231 183.060 172.662 5.130   3.191  0.529  C69 UCR 98  
UCR C70 C70 C 0 1 Y N N 167.754 183.927 176.357 9.932   3.897  1.710  C70 UCR 99  
UCR C71 C71 C 0 1 Y N N 168.242 182.641 176.160 9.535   2.583  1.544  C71 UCR 100 
UCR C72 C72 C 0 1 N N N 173.725 177.598 167.779 0.319   -2.115 1.796  C72 UCR 101 
UCR C73 C73 C 0 1 N N N 173.456 176.623 166.609 -0.824  -1.188 2.214  C73 UCR 102 
UCR C74 C74 C 0 1 N N N 172.885 175.250 167.033 -2.138  -1.699 1.621  C74 UCR 103 
UCR F1  F1  F 0 1 N N N 181.331 178.184 178.191 -2.591  -0.262 -5.229 F1  UCR 104 
UCR H2  H1  H 0 1 N N N 171.160 177.735 169.116 2.974   -3.225 2.843  H2  UCR 105 
UCR H8  H2  H 0 1 N N N 169.283 186.253 171.038 8.446   3.670  0.036  H8  UCR 106 
UCR H7  H3  H 0 1 N N N 168.085 185.302 170.097 6.916   4.571  -0.121 H7  UCR 107 
UCR H9  H4  H 0 1 N N N 168.019 185.822 173.127 7.340   4.967  -2.486 H9  UCR 108 
UCR H10 H5  H 0 1 N N N 166.956 186.594 171.902 8.735   5.519  -1.541 H10 UCR 109 
UCR H11 H6  H 0 1 N N N 165.905 184.690 173.218 8.804   3.817  -3.757 H11 UCR 110 
UCR H16 H7  H 0 1 N N N 167.951 183.267 167.392 7.859   -2.583 -2.593 H16 UCR 111 
UCR H20 H8  H 0 1 N N N 171.965 182.019 164.246 6.422   -1.364 2.533  H20 UCR 112 
UCR H22 H9  H 0 1 N N N 172.312 185.286 166.993 10.330  -2.591 1.347  H22 UCR 113 
UCR H25 H10 H 0 1 N N N 168.638 176.784 167.323 3.826   -4.675 0.653  H25 UCR 114 
UCR H27 H11 H 0 1 N N N 173.593 183.318 173.670 3.388   3.366  -1.418 H27 UCR 115 
UCR H26 H12 H 0 1 N N N 174.306 181.945 172.758 2.279   2.139  -0.760 H26 UCR 116 
UCR H28 H13 H 0 1 N N N 174.419 183.614 172.103 2.070   3.852  -0.324 H28 UCR 117 
UCR H32 H14 H 0 1 N N N 168.090 178.522 173.789 -2.467  -5.510 -1.541 H32 UCR 118 
UCR H34 H15 H 0 1 N N N 167.782 176.492 175.149 -3.568  -7.027 0.058  H34 UCR 119 
UCR H1  H16 H 0 1 N N N 172.621 179.308 167.042 1.487   -1.555 3.516  H1  UCR 120 
UCR H3  H17 H 0 1 N N N 169.797 181.440 175.304 7.884   1.227  1.472  H3  UCR 121 
UCR H4  H18 H 0 1 N N N 168.685 178.290 169.860 1.382   -4.133 -0.847 H4  UCR 122 
UCR H5  H19 H 0 1 N N N 169.032 182.091 171.836 7.059   1.923  -3.047 H5  UCR 123 
UCR H6  H20 H 0 1 N N N 165.942 183.796 170.591 10.575  5.115  -2.874 H6  UCR 124 
UCR H12 H21 H 0 1 N N N 166.535 182.369 172.343 9.518   1.665  -3.063 H12 UCR 125 
UCR H13 H22 H 0 1 N N N 167.687 183.153 173.476 9.589   2.149  -1.355 H13 UCR 126 
UCR H14 H23 H 0 1 N N N 175.870 175.257 172.903 -6.135  -4.141 2.298  H14 UCR 127 
UCR H15 H24 H 0 1 N N N 168.640 173.891 170.637 -0.162  -6.292 3.535  H15 UCR 128 
UCR H17 H25 H 0 1 N N N 169.828 182.400 169.374 6.963   -0.376 -3.443 H17 UCR 129 
UCR H18 H26 H 0 1 N N N 169.945 181.234 165.425 5.712   -1.346 0.175  H18 UCR 130 
UCR H19 H27 H 0 1 N N N 178.681 178.457 181.418 -3.662  -2.612 -6.271 H19 UCR 131 
UCR H21 H28 H 0 1 N N N 173.142 184.043 165.027 8.732   -1.985 3.118  H21 UCR 132 
UCR H23 H29 H 0 1 N N N 170.275 184.527 168.156 9.616   -2.588 -1.010 H23 UCR 133 
UCR H24 H30 H 0 1 N N N 167.884 178.779 166.233 3.903   -4.578 -1.811 H24 UCR 134 
UCR H30 H31 H 0 1 N N N 165.738 179.244 167.389 3.330   -1.610 -1.661 H30 UCR 135 
UCR H29 H32 H 0 1 N N N 166.107 177.486 167.370 3.234   -2.701 -3.063 H29 UCR 136 
UCR H31 H33 H 0 1 N N N 166.359 178.442 168.870 1.991   -2.774 -1.792 H31 UCR 137 
UCR H33 H34 H 0 1 N N N 174.502 181.466 170.688 1.237   2.354  1.020  H33 UCR 138 
UCR H35 H35 H 0 1 N N N 167.954 174.266 174.058 -2.381  -7.683 2.135  H35 UCR 139 
UCR H36 H36 H 0 1 N N N 175.841 175.131 167.308 -4.110  -0.063 0.310  H36 UCR 140 
UCR H38 H37 H 0 1 N N N 171.963 182.476 174.613 5.681   1.818  2.095  H38 UCR 141 
UCR H37 H38 H 0 1 N N N 172.048 184.240 174.282 5.300   3.462  2.660  H37 UCR 142 
UCR H39 H39 H 0 1 N N N 179.914 170.207 170.366 -7.503  3.308  3.353  H39 UCR 143 
UCR H40 H40 H 0 1 N N N 175.213 171.820 172.424 -6.470  -1.682 2.899  H40 UCR 144 
UCR H41 H41 H 0 1 N N N 176.992 174.177 171.754 -8.430  -0.495 0.884  H41 UCR 145 
UCR H43 H42 H 0 1 N N N 181.842 175.179 179.369 -3.333  1.949  -5.915 H43 UCR 146 
UCR H42 H43 H 0 1 N N N 182.966 176.566 179.174 -4.899  1.171  -6.234 H42 UCR 147 
UCR H44 H44 H 0 1 N N N 176.426 171.437 170.454 -7.295  0.518  3.520  H44 UCR 148 
UCR H45 H45 H 0 1 N N N 178.457 171.234 171.735 -9.502  1.237  2.340  H45 UCR 149 
UCR H46 H46 H 0 1 N N N 180.286 176.548 177.789 -3.556  0.552  -3.630 H46 UCR 150 
UCR H47 H47 H 0 1 N N N 181.422 174.439 171.457 -9.180  4.187  -0.730 H47 UCR 151 
UCR H48 H48 H 0 1 N N N 175.966 175.797 177.311 -5.714  -5.890 -2.051 H48 UCR 152 
UCR H49 H49 H 0 1 N N N 180.359 176.527 171.230 -9.629  6.232  0.211  H49 UCR 153 
UCR H50 H50 H 0 1 N N N 178.944 175.442 171.013 -8.150  6.204  1.215  H50 UCR 154 
UCR H51 H51 H 0 1 N N N 178.886 177.365 172.906 -8.563  7.410  -1.446 H51 UCR 155 
UCR H52 H52 H 0 1 N N N 178.215 175.738 173.264 -7.191  7.617  -0.318 H52 UCR 156 
UCR H54 H53 H 0 1 N N N 180.804 176.991 174.175 -5.945  6.211  -1.603 H54 UCR 157 
UCR H53 H54 H 0 1 N N N 179.798 175.738 174.978 -7.326  5.968  -2.700 H53 UCR 158 
UCR H56 H55 H 0 1 N N N 175.088 183.543 169.788 1.984   3.825  3.375  H56 UCR 159 
UCR H55 H56 H 0 1 N N N 173.553 183.700 168.870 0.375   3.745  2.602  H55 UCR 160 
UCR H57 H57 H 0 1 N N N 179.798 176.056 180.171 -5.598  -0.587 -3.916 H57 UCR 161 
UCR H58 H58 H 0 1 N N N 180.612 177.593 180.620 -5.321  -0.845 -5.656 H58 UCR 162 
UCR H61 H59 H 0 1 N N N 177.636 169.244 170.172 -10.550 3.306  3.184  H61 UCR 163 
UCR H60 H60 H 0 1 N N N 177.456 170.087 168.597 -9.583  4.523  4.052  H60 UCR 164 
UCR H59 H61 H 0 1 N N N 178.736 168.846 168.809 -9.440  4.368  2.285  H59 UCR 165 
UCR H62 H62 H 0 1 N N N 170.173 185.705 174.793 6.907   5.322  2.156  H62 UCR 166 
UCR H63 H63 H 0 1 N N N 174.286 176.503 174.331 -5.910  -5.822 0.629  H63 UCR 167 
UCR H64 H64 H 0 1 N N N 174.505 175.206 175.555 -7.447  -5.205 -0.038 H64 UCR 168 
UCR H65 H65 H 0 1 N N N 176.715 177.222 174.748 -5.342  -3.216 -0.655 H65 UCR 169 
UCR H67 H66 H 0 1 N N N 180.625 172.116 168.944 -7.817  1.383  4.884  H67 UCR 170 
UCR H66 H67 H 0 1 N N N 180.505 170.545 168.080 -8.562  2.856  5.549  H66 UCR 171 
UCR H68 H68 H 0 1 N N N 179.225 171.787 167.868 -9.581  1.604  4.800  H68 UCR 172 
UCR H69 H69 H 0 1 N N N 177.181 176.324 179.118 -5.775  -2.381 -2.772 H69 UCR 173 
UCR H70 H70 H 0 1 N N N 178.982 178.819 179.133 -3.184  -2.026 -4.036 H70 UCR 174 
UCR H72 H71 H 0 1 N N N 176.033 182.046 168.192 1.365   2.345  5.028  H72 UCR 175 
UCR H71 H72 H 0 1 N N N 175.062 183.116 167.125 -0.318  2.611  4.482  H71 UCR 176 
UCR H74 H73 H 0 1 N N N 178.969 178.919 177.199 -3.526  -5.903 -3.337 H74 UCR 177 
UCR H73 H74 H 0 1 N N N 178.786 177.929 175.711 -3.796  -4.894 -4.778 H73 UCR 178 
UCR H75 H75 H 0 1 N N N 177.529 179.135 176.148 -2.643  -4.370 -3.527 H75 UCR 179 
UCR H76 H76 H 0 1 N N N 184.713 174.113 175.460 -6.152  5.331  -3.751 H76 UCR 180 
UCR H77 H77 H 0 1 N N N 168.060 186.020 176.020 9.296   5.909  2.059  H77 UCR 181 
UCR H78 H78 H 0 1 N N N 177.313 172.358 168.357 -5.943  2.313  2.368  H78 UCR 182 
UCR H79 H79 H 0 1 N N N 177.591 173.935 169.170 -6.186  1.441  0.836  H79 UCR 183 
UCR H81 H80 H 0 1 N N N 173.285 181.558 166.959 -0.382  0.610  3.335  H81 UCR 184 
UCR H80 H81 H 0 1 N N N 174.666 180.423 167.133 1.003   0.162  4.366  H80 UCR 185 
UCR H82 H82 H 0 1 N N N 170.556 182.196 172.574 5.270   4.245  0.289  H82 UCR 186 
UCR H83 H83 H 0 1 N N N 166.828 184.074 176.893 10.980  4.155  1.667  H83 UCR 187 
UCR H84 H84 H 0 1 N N N 167.693 181.793 176.541 10.274  1.814  1.377  H84 UCR 188 
UCR H86 H85 H 0 1 N N N 173.777 177.014 168.710 0.421   -2.099 0.710  H86 UCR 189 
UCR H85 H86 H 0 1 N N N 174.692 178.092 167.602 0.102   -3.131 2.125  H85 UCR 190 
UCR H88 H87 H 0 1 N N N 174.405 176.451 166.080 -0.898  -1.171 3.301  H88 UCR 191 
UCR H87 H88 H 0 1 N N N 172.736 177.098 165.926 -0.627  -0.181 1.847  H87 UCR 192 
UCR H90 H89 H 0 1 N N N 171.962 175.416 167.608 -2.283  -2.742 1.904  H90 UCR 193 
UCR H89 H90 H 0 1 N N N 172.653 174.671 166.127 -2.102  -1.619 0.534  H89 UCR 194 
# 
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 
UCR C15 C16 DOUB Y N 1   
UCR C15 C14 SING Y N 2   
UCR C16 C17 SING Y N 3   
UCR C14 C13 DOUB Y N 4   
UCR O5  C11 DOUB N N 5   
UCR O7  C21 DOUB N N 6   
UCR C73 C74 SING N N 7   
UCR C73 C72 SING N N 8   
UCR C17 C18 DOUB Y N 9   
UCR C13 C18 SING Y N 10  
UCR C13 C10 SING N N 11  
UCR C74 N4  SING N N 12  
UCR C11 C10 SING N N 13  
UCR C11 O6  SING N N 14  
UCR C21 C20 SING N N 15  
UCR C21 N1  SING N N 16  
UCR C19 C23 SING N N 17  
UCR C19 C20 SING N N 18  
UCR C19 O6  SING N N 19  
UCR C10 N13 SING N N 20  
UCR C68 C62 SING N N 21  
UCR C68 N10 SING N N 22  
UCR C72 C1  SING N N 23  
UCR C20 N2  SING N N 24  
UCR N4  C31 SING Y N 25  
UCR N4  N6  SING Y N 26  
UCR C31 C33 DOUB Y N 27  
UCR C1  N1  SING N N 28  
UCR C1  C4  SING N N 29  
UCR C62 C50 SING N N 30  
UCR C57 C34 SING N N 31  
UCR N6  N5  DOUB Y N 32  
UCR C33 C66 SING N N 33  
UCR C33 N5  SING Y N 34  
UCR N10 C4  SING N N 35  
UCR N10 C27 SING N N 36  
UCR N13 C5  SING N N 37  
UCR C66 C40 SING N N 38  
UCR C4  O1  DOUB N N 39  
UCR C50 C27 SING N N 40  
UCR O8  C24 DOUB N N 41  
UCR N2  C24 SING N N 42  
UCR C53 C34 SING N N 43  
UCR O3  C5  DOUB N N 44  
UCR C34 C41 SING N N 45  
UCR C24 C25 SING N N 46  
UCR C27 C38 SING N N 47  
UCR C5  C3  SING N N 48  
UCR O16 C38 DOUB N N 49  
UCR C40 C41 SING N N 50  
UCR C40 C36 SING N N 51  
UCR C38 N11 SING N N 52  
UCR C41 O11 SING N N 53  
UCR O11 C44 SING N N 54  
UCR C6  N12 SING N N 55  
UCR C6  C7  SING N N 56  
UCR O4  C8  SING N N 57  
UCR C25 N3  DOUB Y N 58  
UCR C25 C30 SING Y N 59  
UCR N12 C3  SING N N 60  
UCR N12 C12 SING N N 61  
UCR C3  C9  SING N N 62  
UCR O9  C30 SING N N 63  
UCR C36 C35 DOUB N E 64  
UCR C47 C45 SING N N 65  
UCR C47 C48 SING N N 66  
UCR N11 C69 SING N N 67  
UCR N11 C22 SING N N 68  
UCR N3  C26 SING Y N 69  
UCR C12 O2  DOUB N N 70  
UCR C12 C69 SING N N 71  
UCR C30 C29 DOUB Y N 72  
UCR C45 C44 SING N N 73  
UCR C45 N8  SING N N 74  
UCR C7  C8  SING N N 75  
UCR C44 O12 DOUB N N 76  
UCR C8  C9  SING N N 77  
UCR C35 C37 SING N N 78  
UCR C69 C32 SING N N 79  
UCR C48 C49 SING N N 80  
UCR C26 C28 DOUB Y N 81  
UCR O13 C52 DOUB N N 82  
UCR N8  C52 SING N N 83  
UCR N8  C49 SING N N 84  
UCR C29 C28 SING Y N 85  
UCR N9  C37 SING N N 86  
UCR N9  C55 SING N N 87  
UCR C37 O10 DOUB N N 88  
UCR C52 C61 SING N N 89  
UCR C32 C43 SING N N 90  
UCR C55 C56 SING N N 91  
UCR C43 C54 DOUB Y N 92  
UCR C43 C2  SING Y N 93  
UCR C54 C65 SING Y N 94  
UCR C61 C64 DOUB Y N 95  
UCR C61 N7  SING Y N 96  
UCR C56 C46 DOUB N E 97  
UCR C2  C71 DOUB Y N 98  
UCR C65 C70 DOUB Y N 99  
UCR C64 O15 SING Y N 100 
UCR C71 C70 SING Y N 101 
UCR N7  C67 DOUB Y N 102 
UCR C63 C58 SING N N 103 
UCR C46 C58 SING N N 104 
UCR O15 C67 SING Y N 105 
UCR C58 C59 DOUB N E 106 
UCR C67 C39 SING N N 107 
UCR F1  C42 SING N N 108 
UCR C42 C39 SING N N 109 
UCR C42 C51 SING N N 110 
UCR C59 C60 SING N N 111 
UCR C60 C51 SING N N 112 
UCR C60 O14 SING N N 113 
UCR N1  H2  SING N N 114 
UCR C6  H8  SING N N 115 
UCR C6  H7  SING N N 116 
UCR C7  H9  SING N N 117 
UCR C7  H10 SING N N 118 
UCR C8  H11 SING N N 119 
UCR C10 H16 SING N N 120 
UCR C15 H20 SING N N 121 
UCR C17 H22 SING N N 122 
UCR C20 H25 SING N N 123 
UCR C22 H27 SING N N 124 
UCR C22 H26 SING N N 125 
UCR C22 H28 SING N N 126 
UCR C26 H32 SING N N 127 
UCR C28 H34 SING N N 128 
UCR C1  H1  SING N N 129 
UCR C2  H3  SING N N 130 
UCR N2  H4  SING N N 131 
UCR C3  H5  SING N N 132 
UCR O4  H6  SING N N 133 
UCR C9  H12 SING N N 134 
UCR C9  H13 SING N N 135 
UCR N9  H14 SING N N 136 
UCR O9  H15 SING N N 137 
UCR N13 H17 SING N N 138 
UCR C14 H18 SING N N 139 
UCR O14 H19 SING N N 140 
UCR C16 H21 SING N N 141 
UCR C18 H23 SING N N 142 
UCR C19 H24 SING N N 143 
UCR C23 H30 SING N N 144 
UCR C23 H29 SING N N 145 
UCR C23 H31 SING N N 146 
UCR C27 H33 SING N N 147 
UCR C29 H35 SING N N 148 
UCR C31 H36 SING N N 149 
UCR C32 H38 SING N N 150 
UCR C32 H37 SING N N 151 
UCR C34 H39 SING N N 152 
UCR C35 H40 SING N N 153 
UCR C36 H41 SING N N 154 
UCR C39 H43 SING N N 155 
UCR C39 H42 SING N N 156 
UCR C40 H44 SING N N 157 
UCR C41 H45 SING N N 158 
UCR C42 H46 SING N N 159 
UCR C45 H47 SING N N 160 
UCR C46 H48 SING N N 161 
UCR C47 H49 SING N N 162 
UCR C47 H50 SING N N 163 
UCR C48 H51 SING N N 164 
UCR C48 H52 SING N N 165 
UCR C49 H54 SING N N 166 
UCR C49 H53 SING N N 167 
UCR C50 H56 SING N N 168 
UCR C50 H55 SING N N 169 
UCR C51 H57 SING N N 170 
UCR C51 H58 SING N N 171 
UCR C53 H61 SING N N 172 
UCR C53 H60 SING N N 173 
UCR C53 H59 SING N N 174 
UCR C54 H62 SING N N 175 
UCR C55 H63 SING N N 176 
UCR C55 H64 SING N N 177 
UCR C56 H65 SING N N 178 
UCR C57 H67 SING N N 179 
UCR C57 H66 SING N N 180 
UCR C57 H68 SING N N 181 
UCR C59 H69 SING N N 182 
UCR C60 H70 SING N N 183 
UCR C62 H72 SING N N 184 
UCR C62 H71 SING N N 185 
UCR C63 H74 SING N N 186 
UCR C63 H73 SING N N 187 
UCR C63 H75 SING N N 188 
UCR C64 H76 SING N N 189 
UCR C65 H77 SING N N 190 
UCR C66 H78 SING N N 191 
UCR C66 H79 SING N N 192 
UCR C68 H81 SING N N 193 
UCR C68 H80 SING N N 194 
UCR C69 H82 SING N N 195 
UCR C70 H83 SING N N 196 
UCR C71 H84 SING N N 197 
UCR C72 H86 SING N N 198 
UCR C72 H85 SING N N 199 
UCR C73 H88 SING N N 200 
UCR C73 H87 SING N N 201 
UCR C74 H90 SING N N 202 
UCR C74 H89 SING N N 203 
# 
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 
UCR SMILES           ACDLabs              12.01 "O=C1NCC=CC(C)=CC(O)CC(F)Cc2nc(co2)C(=O)N2CCCC2C(=O)OC(C(C)C)C(C=C1)Cc1cn(nn1)CCCC1NC(=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"                                                                                                                                                                                                                                                                                                                                                                                                                    
UCR InChI            InChI                1.06  "InChI=1S/C74H90FN13O16/c1-43(2)65-48(26-27-60(92)76-29-12-17-44(3)35-52(90)38-49(75)39-61-78-54(42-102-61)70(97)87-33-16-24-56(87)73(100)104-65)37-50-41-85(83-82-50)31-14-22-53-69(96)86-32-15-23-55(86)71(98)84(5)58(36-46-18-8-6-9-19-46)72(99)88-34-28-51(89)40-57(88)66(93)81-63(47-20-10-7-11-21-47)74(101)103-45(4)62(67(94)79-53)80-68(95)64-59(91)25-13-30-77-64/h6-13,17-21,25-27,30,35,41-43,45,48-49,51-53,55-58,62-63,65,89-91H,14-16,22-24,28-29,31-34,36-40H2,1-5H3,(H,76,92)(H,79,94)(H,80,95)(H,81,93)/b17-12+,27-26+,44-35+/t45-,48+,49-,51-,52-,53-,55+,56-,57+,58+,62+,63+,65-/m1/s1" 
UCR InChIKey         InChI                1.06  VRKSHVRYRFYAGE-KRRCSSGUSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                
UCR 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(CCC[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"                                                                                                                                                                                                                                                                                                                                                    
UCR 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(CCC[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"                                                                                                                                                                                                                                                                                                                                                                           
UCR 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)CCCn6cc(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"                                                                                                                                                                                                                                                                                                                                                  
UCR 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)CCCn6cc(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 
UCR "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(4R,6R,9S,10R,13S,15aS,17R,20R,22S,24aS)-22-benzyl-6-[3-(4-{[(3R,4R,5E,10E,12E,14S,16R,23R,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)propyl]-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"                            
UCR "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-[3-[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]propyl]-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 
UCR "Create component" 2022-08-17 RCSB 
UCR "Initial release"  2023-06-28 RCSB 
# 
