data_I4F
# 
_chem_comp.id                                    I4F 
_chem_comp.name                                  "(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)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                               "C41 H51 N7 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-10 
_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                        769.886 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I4F 
_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        7TGT 
_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 
I4F C10  C1  C 0 1 N N N -10.402 -2.346 32.908 2.858  -3.789 -1.135 C10  I4F 1   
I4F C13  C2  C 0 1 N N S -7.114  -3.816 33.962 3.609  -0.217 -0.800 C13  I4F 2   
I4F C15  C3  C 0 1 N N N -6.822  -2.055 32.191 5.282  -1.354 -2.339 C15  I4F 3   
I4F C17  C4  C 0 1 N N N -6.548  -5.156 34.447 4.128  -0.498 0.611  C17  I4F 4   
I4F C20  C5  C 0 1 Y N N -2.756  -5.241 34.277 7.023  1.801  1.376  C20  I4F 5   
I4F C21  C6  C 0 1 Y N N -2.426  -4.670 35.492 6.382  2.854  2.002  C21  I4F 6   
I4F C22  C7  C 0 1 Y N N -3.416  -4.280 36.371 5.012  2.820  2.182  C22  I4F 7   
I4F C24  C8  C 0 1 N N N -7.436  -2.926 35.210 2.774  1.041  -0.780 C24  I4F 8   
I4F C26  C9  C 0 1 N N S -7.177  -0.786 36.372 0.758  2.236  -0.210 C26  I4F 9   
I4F C28  C10 C 0 1 Y N N -5.115  0.283  37.291 0.576  4.484  -1.240 C28  I4F 10  
I4F C02  C11 C 0 1 N N N -17.799 -0.504 36.281 -2.998 -1.758 -0.289 C02  I4F 11  
I4F C03  C12 C 0 1 N N S -16.458 -1.178 36.106 -3.978 -2.884 -0.084 C03  I4F 12  
I4F C04  C13 C 0 1 N N N -16.722 -2.698 36.134 -3.717 -3.979 -1.117 C04  I4F 13  
I4F C05  C14 C 0 1 N N N -15.474 -3.572 36.271 -3.118 -5.206 -0.428 C05  I4F 14  
I4F C07  C15 C 0 1 N N N -13.197 -2.976 35.425 -0.785 -4.652 -0.460 C07  I4F 15  
I4F C08  C16 C 0 1 N N N -12.431 -2.578 34.195 0.602  -4.773 -0.952 C08  I4F 16  
I4F C09  C17 C 0 1 N N N -11.233 -2.972 33.994 1.450  -3.768 -0.698 C09  I4F 17  
I4F C12  C18 C 0 1 N N N -8.498  -4.075 33.387 2.719  -1.375 -1.257 C12  I4F 18  
I4F C14  C19 C 0 1 N N N -6.260  -3.165 32.969 4.776  -0.046 -1.761 C14  I4F 19  
I4F C16  C20 C 0 1 N N N -8.204  -2.321 31.620 4.960  -2.547 -1.441 C16  I4F 20  
I4F C18  C21 C 0 1 Y N N -5.081  -5.006 34.816 4.923  0.687  1.099  C18  I4F 21  
I4F C19  C22 C 0 1 Y N N -4.088  -5.410 33.936 6.294  0.717  0.924  C19  I4F 22  
I4F C23  C23 C 0 1 Y N N -4.742  -4.449 36.033 4.283  1.734  1.735  C23  I4F 23  
I4F C27  C24 C 0 1 N N N -6.329  0.439  36.417 1.452  3.266  -1.104 C27  I4F 24  
I4F C29  C25 C 0 1 Y N N -4.135  -0.678 37.295 0.528  5.518  -0.381 C29  I4F 25  
I4F C30  C26 C 0 1 Y N N -3.249  -0.309 38.299 -0.417 6.435  -0.896 C30  I4F 26  
I4F C31  C27 C 0 1 Y N N -3.694  0.888  38.841 -0.888 5.908  -2.039 C31  I4F 27  
I4F C33  C28 C 0 1 N N N -8.591  -0.320 36.004 -0.568 1.849  -0.812 C33  I4F 28  
I4F C39  C29 C 0 1 N N N -14.397 -0.117 36.942 -5.527 -1.042 0.039  C39  I4F 29  
I4F C40  C30 C 0 1 N N N -13.579 0.120  38.189 -4.332 -0.193 0.388  C40  I4F 30  
I4F C41  C31 C 0 1 Y N N -12.643 1.289  37.981 -4.777 1.238  0.568  C41  I4F 31  
I4F C42  C32 C 0 1 Y N N -11.421 1.169  37.329 -4.119 2.261  -0.088 C42  I4F 32  
I4F C43  C33 C 0 1 N N N -10.953 -0.156 36.748 -2.954 1.958  -0.991 C43  I4F 33  
I4F C45  C34 C 0 1 Y N N -10.622 2.292  37.167 -4.528 3.569  0.084  C45  I4F 34  
I4F C46  C35 C 0 1 Y N N -11.038 3.524  37.642 -5.597 3.856  0.911  C46  I4F 35  
I4F C47  C36 C 0 1 Y N N -12.254 3.628  38.292 -6.257 2.833  1.565  C47  I4F 36  
I4F C48  C37 C 0 1 Y N N -13.057 2.514  38.455 -5.848 1.523  1.395  C48  I4F 37  
I4F C51  C38 C 0 1 N N N -19.862 0.330  35.238 -1.356 -0.170 0.561  C51  I4F 38  
I4F C52  C39 C 0 1 N N N -20.082 1.730  34.714 -0.720 0.201  1.902  C52  I4F 39  
I4F C54  C40 C 0 1 N N N -21.754 3.326  35.180 0.510  -0.728 3.738  C54  I4F 40  
I4F C55  C41 C 0 1 N N N -23.268 3.497  35.063 1.101  -2.040 4.256  C55  I4F 41  
I4F N06  N1  N 0 1 N N N -14.587 -3.218 35.194 -1.761 -5.445 -0.984 N06  I4F 42  
I4F N11  N2  N 0 1 N N R -9.098  -2.872 32.686 3.508  -2.617 -1.268 N11  I4F 43  
I4F N25  N3  N 0 1 N N N -6.783  -1.661 35.296 1.589  1.016  -0.114 N25  I4F 44  
I4F N38  N4  N 0 1 N N N -15.589 -0.834 37.195 -5.358 -2.369 -0.238 N38  I4F 45  
I4F N44  N5  N 0 1 N N N -9.573  -0.492 37.015 -1.711 2.394  -0.309 N44  I4F 46  
I4F N50  N6  N 0 1 N N N -18.536 -0.232 35.086 -2.287 -1.285 0.754  N50  I4F 47  
I4F N56  N7  N 0 1 N N N -23.945 2.253  35.384 2.221  -2.446 3.396  N56  I4F 48  
I4F O01  O1  O 0 1 N N N -18.241 -0.228 37.349 -2.848 -1.277 -1.392 O01  I4F 49  
I4F O32  O2  O 0 1 Y N N -4.836  1.215  38.211 -0.284 4.726  -2.243 O32  I4F 50  
I4F O34  O3  O 0 1 N N N -8.853  0.169  34.942 -0.617 1.063  -1.734 O34  I4F 51  
I4F O35  O4  O 0 1 N N N -8.209  -3.272 36.039 3.151  2.048  -1.342 O35  I4F 52  
I4F O36  O5  O 0 1 N N N -10.778 -1.410 32.276 3.421  -4.841 -1.365 O36  I4F 53  
I4F O37  O6  O 0 1 N N N -12.691 -3.054 36.491 -1.056 -3.848 0.410  O37  I4F 54  
I4F O49  O7  O 0 1 N N N -14.095 0.243  35.847 -6.635 -0.549 0.005  O49  I4F 55  
I4F O53  O8  O 0 1 N N N -21.440 1.979  34.969 -0.016 -0.928 2.424  O53  I4F 56  
I4F H151 H1  H 0 0 N N N -6.140  -1.842 31.355 4.821  -1.511 -3.314 H151 I4F 57  
I4F H152 H2  H 0 0 N N N -6.885  -1.174 32.846 6.363  -1.290 -2.466 H152 I4F 58  
I4F H172 H3  H 0 0 N N N -7.112  -5.490 35.330 3.285  -0.669 1.281  H172 I4F 59  
I4F H171 H4  H 0 0 N N N -6.646  -5.903 33.645 4.765  -1.382 0.596  H171 I4F 60  
I4F H201 H5  H 0 0 N N N -1.978  -5.554 33.596 8.094  1.828  1.235  H201 I4F 61  
I4F H211 H6  H 0 0 N N N -1.388  -4.528 35.755 6.952  3.703  2.351  H211 I4F 62  
I4F H221 H7  H 0 0 N N N -3.152  -3.843 37.323 4.511  3.642  2.672  H221 I4F 63  
I4F H261 H8  H 0 0 N N N -7.181  -1.303 37.343 0.604  2.656  0.784  H261 I4F 64  
I4F H031 H9  H 0 0 N N N -16.016 -0.896 35.139 -3.855 -3.294 0.918  H031 I4F 65  
I4F H041 H10 H 0 0 N N N -17.384 -2.913 36.986 -4.656 -4.255 -1.598 H041 I4F 66  
I4F H042 H11 H 0 0 N N N -17.229 -2.973 35.197 -3.021 -3.609 -1.870 H042 I4F 67  
I4F H052 H12 H 0 0 N N N -15.748 -4.635 36.200 -3.047 -5.025 0.645  H052 I4F 68  
I4F H051 H13 H 0 0 N N N -14.986 -3.383 37.239 -3.748 -6.075 -0.615 H051 I4F 69  
I4F H081 H14 H 0 0 N N N -12.906 -1.942 33.462 0.913  -5.627 -1.527 H081 I4F 70  
I4F H091 H15 H 0 0 N N N -10.815 -3.758 34.606 1.078  -2.908 -0.144 H091 I4F 71  
I4F H121 H16 H 0 0 N N N -9.167  -4.368 34.209 1.880  -1.483 -0.570 H121 I4F 72  
I4F H122 H17 H 0 0 N N N -8.425  -4.899 32.662 2.345  -1.173 -2.261 H122 I4F 73  
I4F H141 H18 H 0 0 N N N -5.945  -3.938 32.253 4.462  0.600  -2.581 H141 I4F 74  
I4F H142 H19 H 0 0 N N N -5.379  -2.777 33.501 5.595  0.442  -1.231 H142 I4F 75  
I4F H161 H20 H 0 0 N N N -8.628  -1.381 31.238 5.319  -3.465 -1.908 H161 I4F 76  
I4F H162 H21 H 0 0 N N N -8.125  -3.048 30.798 5.440  -2.417 -0.472 H162 I4F 77  
I4F H191 H22 H 0 0 N N N -4.352  -5.855 32.988 6.794  -0.105 0.435  H191 I4F 78  
I4F H231 H23 H 0 0 N N N -5.517  -4.145 36.721 3.212  1.709  1.872  H231 I4F 79  
I4F H272 H24 H 0 0 N N N -5.997  0.673  35.395 2.405  3.550  -0.659 H272 I4F 80  
I4F H271 H25 H 0 0 N N N -6.935  1.271  36.805 1.626  2.832  -2.089 H271 I4F 81  
I4F H291 H26 H 0 0 N N N -4.067  -1.542 36.651 1.100  5.626  0.529  H291 I4F 82  
I4F H301 H27 H 0 0 N N N -2.370  -0.857 38.604 -0.704 7.379  -0.455 H301 I4F 83  
I4F H311 H28 H 0 0 N N N -3.212  1.453  39.625 -1.629 6.358  -2.684 H311 I4F 84  
I4F H401 H29 H 0 0 N N N -14.253 0.339  39.030 -3.886 -0.556 1.314  H401 I4F 85  
I4F H402 H30 H 0 0 N N N -12.991 -0.782 38.415 -3.598 -0.249 -0.417 H402 I4F 86  
I4F H432 H31 H 0 0 N N N -11.089 -0.116 35.657 -2.909 0.886  -1.186 H432 I4F 87  
I4F H431 H32 H 0 0 N N N -11.585 -0.953 37.167 -3.066 2.499  -1.930 H431 I4F 88  
I4F H451 H33 H 0 0 N N N -9.669  2.204  36.667 -4.011 4.367  -0.427 H451 I4F 89  
I4F H461 H34 H 0 0 N N N -10.417 4.397  37.506 -5.917 4.879  1.047  H461 I4F 90  
I4F H471 H35 H 0 0 N N N -12.578 4.584  38.674 -7.094 3.057  2.211  H471 I4F 91  
I4F H481 H36 H 0 0 N N N -14.010 2.605  38.955 -6.365 0.724  1.906  H481 I4F 92  
I4F H511 H37 H 0 0 N N N -20.097 0.338  36.313 -1.896 0.689  0.164  H511 I4F 93  
I4F H512 H38 H 0 0 N N N -20.565 -0.334 34.714 -0.577 -0.466 -0.141 H512 I4F 94  
I4F H522 H39 H 0 0 N N N -19.871 1.781  33.636 -0.025 1.028  1.758  H522 I4F 95  
I4F H521 H40 H 0 0 N N N -19.445 2.451  35.247 -1.500 0.499  2.603  H521 I4F 96  
I4F H541 H41 H 0 0 N N N -21.423 3.631  36.184 -0.289 -0.401 4.404  H541 I4F 97  
I4F H542 H42 H 0 0 N N N -21.251 3.947  34.424 1.289  0.034  3.704  H542 I4F 98  
I4F H552 H43 H 0 0 N N N -23.599 4.280  35.761 1.459  -1.900 5.276  H552 I4F 99  
I4F H551 H44 H 0 0 N N N -23.521 3.792  34.034 0.334  -2.815 4.243  H551 I4F 100 
I4F H061 H45 H 0 0 N N N -14.950 -3.140 34.266 -1.585 -6.111 -1.666 H061 I4F 101 
I4F H251 H46 H 0 0 N N N -6.081  -1.392 34.637 1.303  0.241  0.395  H251 I4F 102 
I4F H381 H47 H 0 0 N N N -15.826 -1.100 38.129 -6.094 -2.937 -0.518 H381 I4F 103 
I4F H441 H48 H 0 0 N N N -9.310  -0.846 37.912 -1.712 3.016  0.435  H441 I4F 104 
I4F H501 H49 H 0 0 N N N -18.152 -0.422 34.183 -2.393 -1.682 1.633  H501 I4F 105 
I4F H1   H50 H 0 1 N N N -24.934 2.380  35.303 2.684  -3.263 3.766  H1   I4F 106 
I4F H561 H51 H 0 0 N N N -23.648 1.539  34.750 1.911  -2.605 2.449  H561 I4F 107 
# 
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 
I4F C16 C15  SING N N 1   
I4F C16 N11  SING N N 2   
I4F C15 C14  SING N N 3   
I4F O36 C10  DOUB N N 4   
I4F N11 C10  SING N N 5   
I4F N11 C12  SING N N 6   
I4F C10 C09  SING N N 7   
I4F C14 C13  SING N N 8   
I4F C12 C13  SING N N 9   
I4F C19 C20  DOUB Y N 10  
I4F C19 C18  SING Y N 11  
I4F C13 C17  SING N N 12  
I4F C13 C24  SING N N 13  
I4F C09 C08  DOUB N E 14  
I4F C08 C07  SING N N 15  
I4F C20 C21  SING Y N 16  
I4F C17 C18  SING N N 17  
I4F C52 O53  SING N N 18  
I4F C52 C51  SING N N 19  
I4F C18 C23  DOUB Y N 20  
I4F O34 C33  DOUB N N 21  
I4F O53 C54  SING N N 22  
I4F C55 C54  SING N N 23  
I4F C55 N56  SING N N 24  
I4F N50 C51  SING N N 25  
I4F N50 C02  SING N N 26  
I4F N06 C07  SING N N 27  
I4F N06 C05  SING N N 28  
I4F C24 N25  SING N N 29  
I4F C24 O35  DOUB N N 30  
I4F N25 C26  SING N N 31  
I4F C07 O37  DOUB N N 32  
I4F C21 C22  DOUB Y N 33  
I4F O49 C39  DOUB N N 34  
I4F C33 C26  SING N N 35  
I4F C33 N44  SING N N 36  
I4F C23 C22  SING Y N 37  
I4F C03 C04  SING N N 38  
I4F C03 C02  SING N N 39  
I4F C03 N38  SING N N 40  
I4F C04 C05  SING N N 41  
I4F C02 O01  DOUB N N 42  
I4F C26 C27  SING N N 43  
I4F C27 C28  SING N N 44  
I4F C43 N44  SING N N 45  
I4F C43 C42  SING N N 46  
I4F C39 N38  SING N N 47  
I4F C39 C40  SING N N 48  
I4F C45 C42  DOUB Y N 49  
I4F C45 C46  SING Y N 50  
I4F C28 C29  DOUB Y N 51  
I4F C28 O32  SING Y N 52  
I4F C29 C30  SING Y N 53  
I4F C42 C41  SING Y N 54  
I4F C46 C47  DOUB Y N 55  
I4F C41 C40  SING N N 56  
I4F C41 C48  DOUB Y N 57  
I4F O32 C31  SING Y N 58  
I4F C47 C48  SING Y N 59  
I4F C30 C31  DOUB Y N 60  
I4F C15 H151 SING N N 61  
I4F C15 H152 SING N N 62  
I4F C17 H172 SING N N 63  
I4F C17 H171 SING N N 64  
I4F C20 H201 SING N N 65  
I4F C21 H211 SING N N 66  
I4F C22 H221 SING N N 67  
I4F C26 H261 SING N N 68  
I4F C03 H031 SING N N 69  
I4F C04 H041 SING N N 70  
I4F C04 H042 SING N N 71  
I4F C05 H052 SING N N 72  
I4F C05 H051 SING N N 73  
I4F C08 H081 SING N N 74  
I4F C09 H091 SING N N 75  
I4F C12 H121 SING N N 76  
I4F C12 H122 SING N N 77  
I4F C14 H141 SING N N 78  
I4F C14 H142 SING N N 79  
I4F C16 H161 SING N N 80  
I4F C16 H162 SING N N 81  
I4F C19 H191 SING N N 82  
I4F C23 H231 SING N N 83  
I4F C27 H272 SING N N 84  
I4F C27 H271 SING N N 85  
I4F C29 H291 SING N N 86  
I4F C30 H301 SING N N 87  
I4F C31 H311 SING N N 88  
I4F C40 H401 SING N N 89  
I4F C40 H402 SING N N 90  
I4F C43 H432 SING N N 91  
I4F C43 H431 SING N N 92  
I4F C45 H451 SING N N 93  
I4F C46 H461 SING N N 94  
I4F C47 H471 SING N N 95  
I4F C48 H481 SING N N 96  
I4F C51 H511 SING N N 97  
I4F C51 H512 SING N N 98  
I4F C52 H522 SING N N 99  
I4F C52 H521 SING N N 100 
I4F C54 H541 SING N N 101 
I4F C54 H542 SING N N 102 
I4F C55 H552 SING N N 103 
I4F C55 H551 SING N N 104 
I4F N06 H061 SING N N 105 
I4F N25 H251 SING N N 106 
I4F N38 H381 SING N N 107 
I4F N44 H441 SING N N 108 
I4F N50 H501 SING N N 109 
I4F N56 H1   SING N N 110 
I4F N56 H561 SING N N 111 
# 
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 
I4F SMILES           ACDLabs              12.01 "NCCOCCNC(=O)C1CCNC(=O)C=CC(=O)N2CCCC(Cc3ccccc3)(C2)C(=O)NC(Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1"                                                                                                                                                                                                                        
I4F InChI            InChI                1.03  "InChI=1S/C41H51N7O8/c42-17-22-55-23-19-44-38(52)33-15-18-43-35(49)13-14-37(51)48-20-7-16-41(28-48,26-29-8-2-1-3-9-29)40(54)47-34(25-32-12-6-21-56-32)39(53)45-27-31-11-5-4-10-30(31)24-36(50)46-33/h1-6,8-14,21,33-34H,7,15-20,22-28,42H2,(H,43,49)(H,44,52)(H,45,53)(H,46,50)(H,47,54)/b14-13+/t33-,34-,41-/m0/s1" 
I4F InChIKey         InChI                1.03  QZFQHBLXTBTKQV-YEFDEOQJSA-N                                                                                                                                                                                                                                                                                          
I4F SMILES_CANONICAL CACTVS               3.385 "NCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C/C(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4occc4)C(=O)NCc5ccccc5CC(=O)N1"                                                                                                                                                                                                    
I4F SMILES           CACTVS               3.385 "NCCOCCNC(=O)[CH]1CCNC(=O)C=CC(=O)[N]2CCC[C](C2)(Cc3ccccc3)C(=O)N[CH](Cc4occc4)C(=O)NCc5ccccc5CC(=O)N1"                                                                                                                                                                                                              
I4F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@]23CCCN(C2)C(=O)/C=C/C(=O)NCC[C@H](NC(=O)Cc4ccccc4CNC(=O)[C@@H](NC3=O)Cc5ccco5)C(=O)NCCOCCN"                                                                                                                                                                                                         
I4F SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC23CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc4ccccc4CNC(=O)C(NC3=O)Cc5ccco5)C(=O)NCCOCCN"                                                                                                                                                                                                                        
# 
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 
I4F "SYSTEMATIC NAME" ACDLabs              12.01 "(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)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" 
I4F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},4~{S},17~{S},22~{E})-~{N}-[2-(2-azanylethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentakis(oxidanylidene)-1-(phenylmethyl)-3,6,16,20,25-pentazatricyclo[23.3.1.0^{8,13}]nonacosa-8,10,12,22-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 
I4F "Create component" 2022-01-10 RCSB 
I4F "Initial release"  2022-08-24 RCSB 
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