data_I5J
# 
_chem_comp.id                                    I5J 
_chem_comp.name                                  "(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-methylphenyl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H55 N7 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-11 
_chem_comp.pdbx_modified_date                    2022-08-19 
_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                        793.950 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I5J 
_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        7TH1 
_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 
I5J C10  C1  C 0 1 N N N 12.524 55.070 53.429 -3.923 -2.961 1.792  C10  I5J 1   
I5J C13  C2  C 0 1 N N S 9.082  56.126 51.969 -3.589 0.364  0.605  C13  I5J 2   
I5J C15  C3  C 0 1 N N N 8.925  54.436 53.823 -5.749 0.235  1.919  C15  I5J 3   
I5J C17  C4  C 0 1 N N N 8.648  56.536 50.527 -3.450 -0.353 -0.741 C17  I5J 4   
I5J C20  C5  C 0 1 Y N N 4.911  56.094 50.295 -5.524 1.455  -3.327 C20  I5J 5   
I5J C21  C6  C 0 1 Y N N 4.461  57.321 50.756 -4.584 2.292  -3.899 C21  I5J 6   
I5J C22  C7  C 0 1 Y N N 5.335  58.321 51.134 -3.276 2.269  -3.452 C22  I5J 7   
I5J C24  C8  C 0 1 N N N 9.422  57.419 52.818 -2.598 1.505  0.652  C24  I5J 8   
I5J C26  C9  C 0 1 N N S 9.136  58.703 55.002 -0.445 2.447  0.126  C26  I5J 9   
I5J C28  C10 C 0 1 Y N N 7.096  59.674 56.023 0.059  4.532  1.370  C28  I5J 10  
I5J C02  C11 C 0 1 N N N 19.930 58.611 54.907 2.305  -2.640 0.568  C02  I5J 11  
I5J C03  C12 C 0 1 N N S 18.630 58.384 54.167 2.952  -3.950 0.199  C03  I5J 12  
I5J C04  C13 C 0 1 N N N 18.844 58.385 52.644 2.694  -4.978 1.302  C04  I5J 13  
I5J C05  C14 C 0 1 N N N 17.577 58.313 51.719 1.488  -5.841 0.928  C05  I5J 14  
I5J C07  C15 C 0 1 N N N 15.317 57.569 52.599 -0.648 -4.752 1.074  C07  I5J 15  
I5J C08  C16 C 0 1 N N N 14.534 56.375 53.100 -1.894 -4.359 1.760  C08  I5J 16  
I5J C09  C17 C 0 1 N N N 13.270 56.217 52.742 -2.653 -3.405 1.207  C09  I5J 17  
I5J C12  C18 C 0 1 N N N 10.510 55.689 51.880 -3.263 -0.619 1.729  C12  I5J 18  
I5J C14  C19 C 0 1 N N N 8.319  55.097 52.649 -5.000 0.902  0.767  C14  I5J 19  
I5J C16  C20 C 0 1 N N N 10.291 53.799 53.564 -5.709 -1.289 1.746  C16  I5J 20  
I5J C18  C21 C 0 1 Y N N 7.133  56.842 50.591 -3.851 0.583  -1.853 C18  I5J 21  
I5J C19  C22 C 0 1 Y N N 6.271  55.839 50.221 -5.158 0.600  -2.304 C19  I5J 22  
I5J C23  C23 C 0 1 Y N N 6.703  58.074 51.059 -2.908 1.411  -2.432 C23  I5J 23  
I5J C27  C24 C 0 1 N N N 8.319  58.744 56.239 -1.004 3.504  1.080  C27  I5J 24  
I5J C29  C25 C 0 1 Y N N 6.987  60.788 56.835 0.246  5.596  0.507  C29  I5J 25  
I5J C30  C26 C 0 1 Y N N 5.908  61.658 56.694 1.222  6.538  0.773  C30  I5J 26  
I5J C31  C27 C 0 1 Y N N 4.928  61.378 55.737 2.010  6.417  1.901  C31  I5J 27  
I5J C32  C28 C 0 1 Y N N 5.034  60.259 54.933 1.824  5.353  2.764  C32  I5J 28  
I5J C33  C29 C 0 1 N N N 3.963  59.954 53.882 2.680  5.225  3.998  C33  I5J 29  
I5J C34  C30 C 0 1 Y N N 6.119  59.395 55.067 0.844  4.414  2.502  C34  I5J 30  
I5J C35  C31 C 0 1 N N N 10.591 58.286 55.379 0.796  1.827  0.722  C35  I5J 31  
I5J C41  C32 C 0 1 N N N 16.530 59.206 55.244 4.840  -2.541 -0.354 C41  I5J 32  
I5J C42  C33 C 0 1 N N N 15.636 60.474 55.419 3.836  -1.450 -0.622 C42  I5J 33  
I5J C43  C34 C 0 1 Y N N 14.826 60.328 56.707 4.571  -0.174 -0.972 C43  I5J 34  
I5J C44  C35 C 0 1 Y N N 13.574 59.686 56.707 4.213  1.029  -0.396 C44  I5J 35  
I5J C45  C36 C 0 1 N N N 13.011 59.094 55.432 3.085  1.086  0.601  C45  I5J 36  
I5J C47  C37 C 0 1 Y N N 12.884 59.541 57.869 4.890  2.187  -0.735 C47  I5J 37  
I5J C48  C38 C 0 1 Y N N 13.394 60.044 59.061 5.926  2.139  -1.649 C48  I5J 38  
I5J C49  C39 C 0 1 Y N N 14.624 60.688 59.065 6.283  0.934  -2.228 C49  I5J 39  
I5J C50  C40 C 0 1 Y N N 15.333 60.827 57.879 5.607  -0.219 -1.888 C50  I5J 40  
I5J C53  C41 C 0 1 N N N 21.825 57.308 56.130 0.830  -0.769 0.059  C53  I5J 41  
I5J C54  C42 C 0 1 N N N 22.165 55.829 56.395 0.799  0.081  -1.213 C54  I5J 42  
I5J C56  C43 C 0 1 N N N 23.264 54.451 57.966 0.216  -0.047 -3.535 C56  I5J 43  
I5J C57  C44 C 0 1 N N N 24.489 54.389 58.903 -0.589 -0.873 -4.540 C57  I5J 44  
I5J N06  N1  N 0 1 N N N 16.675 57.269 52.182 0.328  -5.421 1.743  N06  I5J 45  
I5J N11  N2  N 0 1 N N R 11.140 54.875 52.996 -4.288 -1.672 1.765  N11  I5J 46  
I5J N25  N3  N 0 1 N N N 8.769  57.600 54.118 -1.445 1.370  -0.071 N25  I5J 47  
I5J N40  N4  N 0 1 N N N 17.724 59.461 54.457 4.414  -3.761 0.063  N40  I5J 48  
I5J N46  N5  N 0 1 N N N 11.568 59.353 55.188 1.933  1.771  -0.018 N46  I5J 49  
I5J N52  N6  N 0 1 N N N 20.563 57.359 55.380 1.386  -2.089 -0.249 N52  I5J 50  
I5J N58  N7  N 0 1 N N N 24.769 53.023 59.303 -2.022 -0.746 -4.242 N58  I5J 51  
I5J O01  O1  O 0 1 N N N 20.332 59.716 55.085 2.611  -2.081 1.600  O01  I5J 52  
I5J O36  O2  O 0 1 N N N 10.891 57.190 55.812 0.777  1.382  1.850  O36  I5J 53  
I5J O37  O3  O 0 1 N N N 10.233 58.215 52.440 -2.817 2.503  1.307  O37  I5J 54  
I5J O38  O4  O 0 1 N N N 13.003 54.390 54.266 -4.660 -3.779 2.306  O38  I5J 55  
I5J O39  O5  O 0 1 N N N 14.842 58.646 52.560 -0.493 -4.475 -0.099 O39  I5J 56  
I5J O51  O6  O 0 1 N N N 16.294 58.123 55.700 6.025  -2.325 -0.494 O51  I5J 57  
I5J O55  O7  O 0 1 N N N 23.257 55.678 57.273 0.067  -0.608 -2.229 O55  I5J 58  
I5J H151 H1  H 0 0 N N N 9.043  55.188 54.617 -5.277 0.505  2.864  H151 I5J 59  
I5J H152 H2  H 0 0 N N N 8.238  53.647 54.164 -6.785 0.573  1.922  H152 I5J 60  
I5J H172 H3  H 0 0 N N N 8.839  55.712 49.824 -2.415 -0.663 -0.883 H172 I5J 61  
I5J H171 H4  H 0 0 N N N 9.202  57.429 50.204 -4.097 -1.230 -0.754 H171 I5J 62  
I5J H201 H5  H 0 0 N N N 4.202  55.337 49.994 -6.546 1.472  -3.676 H201 I5J 63  
I5J H211 H6  H 0 0 N N N 3.398  57.500 50.821 -4.871 2.963  -4.695 H211 I5J 64  
I5J H221 H7  H 0 0 N N N 4.965  59.275 51.481 -2.541 2.923  -3.899 H221 I5J 65  
I5J H261 H8  H 0 0 N N N 9.133  59.671 54.479 -0.204 2.906  -0.833 H261 I5J 66  
I5J H031 H9  H 0 0 N N N 18.196 57.420 54.471 2.540  -4.312 -0.743 H031 I5J 67  
I5J H041 H10 H 0 0 N N N 19.475 57.517 52.402 3.572  -5.614 1.418  H041 I5J 68  
I5J H042 H11 H 0 0 N N N 19.381 59.311 52.390 2.494  -4.462 2.241  H042 I5J 69  
I5J H051 H12 H 0 0 N N N 17.892 58.091 50.689 1.259  -5.708 -0.129 H051 I5J 70  
I5J H052 H13 H 0 0 N N N 17.055 59.281 51.742 1.713  -6.889 1.126  H052 I5J 71  
I5J H081 H14 H 0 0 N N N 15.006 55.653 53.749 -2.165 -4.799 2.704  H081 I5J 72  
I5J H091 H15 H 0 0 N N N 12.795 56.856 52.012 -2.318 -2.957 0.272  H091 I5J 73  
I5J H121 H16 H 0 0 N N N 10.598 55.088 50.963 -2.286 -1.068 1.548  H121 I5J 74  
I5J H122 H17 H 0 0 N N N 11.113 56.603 51.778 -3.250 -0.091 2.682  H122 I5J 75  
I5J H142 H18 H 0 0 N N N 7.378  55.557 52.984 -4.950 1.975  0.953  H142 I5J 76  
I5J H141 H19 H 0 0 N N N 8.100  54.312 51.910 -5.551 0.731  -0.157 H141 I5J 77  
I5J H161 H20 H 0 0 N N N 10.197 52.968 52.849 -6.238 -1.773 2.566  H161 I5J 78  
I5J H162 H21 H 0 0 N N N 10.724 53.426 54.504 -6.159 -1.569 0.793  H162 I5J 79  
I5J H191 H22 H 0 0 N N N 6.641  54.882 49.883 -5.892 -0.053 -1.857 H191 I5J 80  
I5J H231 H23 H 0 0 N N N 7.416  58.828 51.360 -1.888 1.397  -2.080 H231 I5J 81  
I5J H271 H24 H 0 0 N N N 7.969  57.729 56.481 -1.864 3.991  0.620  H271 I5J 82  
I5J H272 H25 H 0 0 N N N 8.930  59.129 57.069 -1.312 3.027  2.011  H272 I5J 83  
I5J H291 H26 H 0 0 N N N 7.742  60.985 57.582 -0.371 5.690  -0.375 H291 I5J 84  
I5J H301 H27 H 0 0 N N N 5.830  62.537 57.316 1.367  7.369  0.098  H301 I5J 85  
I5J H311 H28 H 0 0 N N N 4.082  62.041 55.625 2.773  7.154  2.109  H311 I5J 86  
I5J H332 H29 H 0 0 N N N 3.178  59.327 54.329 3.565  4.633  3.766  H332 I5J 87  
I5J H331 H30 H 0 0 N N N 3.521  60.896 53.525 2.983  6.216  4.335  H331 I5J 88  
I5J H333 H31 H 0 0 N N N 4.421  59.420 53.036 2.110  4.733  4.786  H333 I5J 89  
I5J H341 H32 H 0 0 N N N 6.203  58.520 54.439 0.698  3.583  3.176  H341 I5J 90  
I5J H421 H33 H 0 0 N N N 16.272 61.370 55.481 3.196  -1.741 -1.454 H421 I5J 91  
I5J H422 H34 H 0 0 N N N 14.954 60.567 54.561 3.228  -1.287 0.268  H422 I5J 92  
I5J H451 H35 H 0 0 N N N 13.158 58.005 55.471 2.797  0.074  0.885  H451 I5J 93  
I5J H452 H36 H 0 0 N N N 13.578 59.510 54.586 3.406  1.638  1.485  H452 I5J 94  
I5J H471 H37 H 0 0 N N N 11.932 59.031 57.867 4.610  3.128  -0.286 H471 I5J 95  
I5J H481 H38 H 0 0 N N N 12.836 59.934 59.979 6.457  3.042  -1.912 H481 I5J 96  
I5J H491 H39 H 0 0 N N N 15.028 61.079 59.987 7.090  0.896  -2.944 H491 I5J 97  
I5J H501 H40 H 0 0 N N N 16.288 61.331 57.880 5.886  -1.160 -2.339 H501 I5J 98  
I5J H531 H41 H 0 0 N N N 22.628 57.775 55.541 1.451  -0.278 0.808  H531 I5J 99  
I5J H532 H42 H 0 0 N N N 21.713 57.842 57.085 -0.184 -0.882 0.444  H532 I5J 100 
I5J H542 H43 H 0 0 N N N 21.286 55.338 56.837 0.316  1.035  -1.002 H542 I5J 101 
I5J H541 H44 H 0 0 N N N 22.412 55.346 55.438 1.818  0.258  -1.557 H541 I5J 102 
I5J H562 H45 H 0 0 N N N 22.343 54.362 58.562 1.269  -0.058 -3.817 H562 I5J 103 
I5J H561 H46 H 0 0 N N N 23.314 53.623 57.243 -0.149 0.980  -3.533 H561 I5J 104 
I5J H571 H47 H 0 0 N N N 25.365 54.797 58.377 -0.393 -0.509 -5.549 H571 I5J 105 
I5J H572 H48 H 0 0 N N N 24.286 54.992 59.800 -0.295 -1.920 -4.468 H572 I5J 106 
I5J H061 H49 H 0 0 N N N 16.998 56.323 52.214 0.268  -5.610 2.693  H061 I5J 107 
I5J H251 H50 H 0 0 N N N 8.059  56.956 54.405 -1.292 0.623  -0.670 H251 I5J 108 
I5J H401 H51 H 0 0 N N N 17.915 60.382 54.118 5.038  -4.476 0.262  H401 I5J 109 
I5J H461 H52 H 0 0 N N N 11.266 60.259 54.893 1.986  2.161  -0.905 H461 I5J 110 
I5J H521 H53 H 0 0 N N N 20.103 56.495 55.176 1.092  -2.566 -1.041 H521 I5J 111 
I5J H582 H54 H 0 0 N N N 25.565 53.009 59.908 -2.273 0.219  -4.083 H582 I5J 112 
I5J H581 H55 H 0 0 N N N 23.977 52.648 59.785 -2.581 -1.148 -4.979 H581 I5J 113 
# 
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 
I5J C19 C20  DOUB Y N 1   
I5J C19 C18  SING Y N 2   
I5J C20 C21  SING Y N 3   
I5J C17 C18  SING N N 4   
I5J C17 C13  SING N N 5   
I5J C18 C23  DOUB Y N 6   
I5J C21 C22  DOUB Y N 7   
I5J C23 C22  SING Y N 8   
I5J C05 N06  SING N N 9   
I5J C05 C04  SING N N 10  
I5J C12 C13  SING N N 11  
I5J C12 N11  SING N N 12  
I5J C13 C14  SING N N 13  
I5J C13 C24  SING N N 14  
I5J N06 C07  SING N N 15  
I5J O37 C24  DOUB N N 16  
I5J O39 C07  DOUB N N 17  
I5J C07 C08  SING N N 18  
I5J C04 C03  SING N N 19  
I5J C14 C15  SING N N 20  
I5J C09 C08  DOUB N E 21  
I5J C09 C10  SING N N 22  
I5J C24 N25  SING N N 23  
I5J N11 C10  SING N N 24  
I5J N11 C16  SING N N 25  
I5J C10 O38  DOUB N N 26  
I5J C16 C15  SING N N 27  
I5J C33 C32  SING N N 28  
I5J N25 C26  SING N N 29  
I5J C03 N40  SING N N 30  
I5J C03 C02  SING N N 31  
I5J N40 C41  SING N N 32  
I5J C02 O01  DOUB N N 33  
I5J C02 N52  SING N N 34  
I5J C32 C34  DOUB Y N 35  
I5J C32 C31  SING Y N 36  
I5J C26 C35  SING N N 37  
I5J C26 C27  SING N N 38  
I5J C34 C28  SING Y N 39  
I5J N46 C35  SING N N 40  
I5J N46 C45  SING N N 41  
I5J C41 C42  SING N N 42  
I5J C41 O51  DOUB N N 43  
I5J C35 O36  DOUB N N 44  
I5J N52 C53  SING N N 45  
I5J C42 C43  SING N N 46  
I5J C45 C44  SING N N 47  
I5J C31 C30  DOUB Y N 48  
I5J C28 C27  SING N N 49  
I5J C28 C29  DOUB Y N 50  
I5J C53 C54  SING N N 51  
I5J C54 O55  SING N N 52  
I5J C30 C29  SING Y N 53  
I5J C44 C43  DOUB Y N 54  
I5J C44 C47  SING Y N 55  
I5J C43 C50  SING Y N 56  
I5J O55 C56  SING N N 57  
I5J C47 C48  DOUB Y N 58  
I5J C50 C49  DOUB Y N 59  
I5J C56 C57  SING N N 60  
I5J C57 N58  SING N N 61  
I5J C48 C49  SING Y N 62  
I5J C15 H151 SING N N 63  
I5J C15 H152 SING N N 64  
I5J C17 H172 SING N N 65  
I5J C17 H171 SING N N 66  
I5J C20 H201 SING N N 67  
I5J C21 H211 SING N N 68  
I5J C22 H221 SING N N 69  
I5J C26 H261 SING N N 70  
I5J C03 H031 SING N N 71  
I5J C04 H041 SING N N 72  
I5J C04 H042 SING N N 73  
I5J C05 H051 SING N N 74  
I5J C05 H052 SING N N 75  
I5J C08 H081 SING N N 76  
I5J C09 H091 SING N N 77  
I5J C12 H121 SING N N 78  
I5J C12 H122 SING N N 79  
I5J C14 H142 SING N N 80  
I5J C14 H141 SING N N 81  
I5J C16 H161 SING N N 82  
I5J C16 H162 SING N N 83  
I5J C19 H191 SING N N 84  
I5J C23 H231 SING N N 85  
I5J C27 H271 SING N N 86  
I5J C27 H272 SING N N 87  
I5J C29 H291 SING N N 88  
I5J C30 H301 SING N N 89  
I5J C31 H311 SING N N 90  
I5J C33 H332 SING N N 91  
I5J C33 H331 SING N N 92  
I5J C33 H333 SING N N 93  
I5J C34 H341 SING N N 94  
I5J C42 H421 SING N N 95  
I5J C42 H422 SING N N 96  
I5J C45 H451 SING N N 97  
I5J C45 H452 SING N N 98  
I5J C47 H471 SING N N 99  
I5J C48 H481 SING N N 100 
I5J C49 H491 SING N N 101 
I5J C50 H501 SING N N 102 
I5J C53 H531 SING N N 103 
I5J C53 H532 SING N N 104 
I5J C54 H542 SING N N 105 
I5J C54 H541 SING N N 106 
I5J C56 H562 SING N N 107 
I5J C56 H561 SING N N 108 
I5J C57 H571 SING N N 109 
I5J C57 H572 SING N N 110 
I5J N06 H061 SING N N 111 
I5J N25 H251 SING N N 112 
I5J N40 H401 SING N N 113 
I5J N46 H461 SING N N 114 
I5J N52 H521 SING N N 115 
I5J N58 H582 SING N N 116 
I5J N58 H581 SING N N 117 
# 
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 
I5J SMILES           ACDLabs              12.01 "Cc1cccc(c1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1"                                                                                                                                                                                                                                
I5J InChI            InChI                1.03  "InChI=1S/C44H55N7O7/c1-31-9-7-12-33(25-31)26-37-42(56)48-29-35-14-6-5-13-34(35)27-39(53)49-36(41(55)47-21-24-58-23-19-45)17-20-46-38(52)15-16-40(54)51-22-8-18-44(30-51,43(57)50-37)28-32-10-3-2-4-11-32/h2-7,9-16,25,36-37H,8,17-24,26-30,45H2,1H3,(H,46,52)(H,47,55)(H,48,56)(H,49,53)(H,50,57)/b16-15+/t36-,37-,44-/m0/s1" 
I5J InChIKey         InChI                1.03  NBKOHEQKNLWGFV-UOUKTGDDSA-N                                                                                                                                                                                                                                                                                                    
I5J SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(C[C@@H]2NC(=O)[C@@]3(CCC[N@](C3)C(=O)\C=C\C(=O)NCC[C@H](NC(=O)Cc4ccccc4CNC2=O)C(=O)NCCOCCN)Cc5ccccc5)c1"                                                                                                                                                                                                              
I5J SMILES           CACTVS               3.385 "Cc1cccc(C[CH]2NC(=O)[C]3(CCC[N](C3)C(=O)C=CC(=O)NCC[CH](NC(=O)Cc4ccccc4CNC2=O)C(=O)NCCOCCN)Cc5ccccc5)c1"                                                                                                                                                                                                                      
I5J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)C[C@H]2C(=O)NCc3ccccc3CC(=O)N[C@@H](CCNC(=O)/C=C/C(=O)N4CCC[C@](C4)(C(=O)N2)Cc5ccccc5)C(=O)NCCOCCN"                                                                                                                                                                                                                
I5J SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)CC2C(=O)NCc3ccccc3CC(=O)NC(CCNC(=O)C=CC(=O)N4CCCC(C4)(C(=O)N2)Cc5ccccc5)C(=O)NCCOCCN"                                                                                                                                                                                                                              
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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 
I5J "SYSTEMATIC NAME" ACDLabs              12.01 "(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-methylphenyl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide" 
I5J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},4~{S},17~{S},22~{E})-~{N}-[2-(2-azanylethoxy)ethyl]-4-[(3-methylphenyl)methyl]-2,5,15,21,24-pentakis(oxidanylidene)-1-(phenylmethyl)-3,6,16,20,25-pentazatricyclo[23.3.1.0^{8,13}]nonacosa-8(13),9,11,22-tetraene-17-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 
I5J "Create component" 2022-01-11 RCSB 
I5J "Initial release"  2022-08-24 RCSB 
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