data_FRN
# 
_chem_comp.id                                    FRN 
_chem_comp.name                                  
;24-(2-AMINO-3-HYDROXYBUTANOYLAMINO)-32-(INDOL-2-YLMETHYL)-25-METHYL-21-(2-METHYLPROPYL)-3,8,14,17,20,23,27,30,33,35,39, 45-DODECAOXO-15-BENZYL-4,26-DIOXA-7,13,16,19,22,31,34,36,40,46-DECAAZATETRACYCLO[16.16.10.2<6,29>.0<9,13>]HEXATETRACONTANE-37-CARBOXYLIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C60 H80 N13 O18" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2005-06-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        1271.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FRN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2CV3 
_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 
FRN N    N    N 1 1 N N N 41.169 -19.007 38.112 -2.171 -7.067 2.741  N    FRN 1   
FRN CA   CA   C 0 1 N N S 40.229 -19.171 36.981 -2.104 -7.034 1.273  CA   FRN 2   
FRN C    C    C 0 1 N N N 39.040 -19.946 37.437 -2.303 -5.620 0.792  C    FRN 3   
FRN O    O    O 0 1 N N N 39.242 -21.053 37.953 -2.833 -4.803 1.515  O    FRN 4   
FRN CB   CB   C 0 1 N N R 40.934 -19.915 35.833 -3.199 -7.930 0.693  CB   FRN 5   
FRN OG1  OG1  O 0 1 N N N 42.149 -19.228 35.539 -4.481 -7.391 1.024  OG1  FRN 6   
FRN CG2  CG2  C 0 1 N N N 40.018 -19.973 34.565 -3.071 -9.338 1.278  CG2  FRN 7   
FRN N1   N1   N 0 1 N N N 37.817 -19.346 37.237 -1.894 -5.264 -0.441 N1   FRN 8   
FRN C1   C1   C 0 1 N N S 36.723 -20.121 37.791 -1.986 -3.877 -0.865 C1   FRN 9   
FRN C11  C11  C 0 1 N N N 36.230 -21.146 36.804 -3.295 -3.595 -1.440 C11  FRN 10  
FRN O3   O3   O 0 1 N N N 36.722 -21.192 35.667 -3.787 -4.523 -2.184 O3   FRN 11  
FRN C21  C21  C 0 1 N N R 35.622 -19.142 38.149 -0.822 -3.614 -1.892 C21  FRN 12  
FRN O12  O12  O 0 1 N N N 35.452 -18.084 37.115 0.389  -3.246 -1.187 O12  FRN 13  
FRN C31  C31  C 0 1 N N N 35.937 -18.502 39.509 -1.170 -2.421 -2.717 C31  FRN 14  
FRN N2   N2   N 0 1 N N N 35.371 -22.057 37.315 -3.948 -2.444 -1.214 N2   FRN 15  
FRN C2   C2   C 0 1 N N S 35.132 -23.242 36.435 -4.794 -2.222 -0.133 C2   FRN 16  
FRN C12  C12  C 0 1 N N N 33.759 -23.335 35.809 -5.631 -0.961 -0.337 C12  FRN 17  
FRN O4   O4   O 0 1 N N N 33.116 -24.394 35.799 -6.867 -0.972 -0.096 O4   FRN 18  
FRN C22  C22  C 0 1 N N N 35.424 -24.568 37.188 -3.919 -1.933 1.113  C22  FRN 19  
FRN CG   CG   C 0 1 N N N 36.885 -24.834 37.610 -4.788 -1.989 2.371  CG   FRN 20  
FRN CD1  CD1  C 0 1 N N N 36.966 -26.211 38.286 -3.894 -1.926 3.611  CD1  FRN 21  
FRN CD2  CD2  C 0 1 N N N 37.853 -24.748 36.401 -5.754 -0.803 2.376  CD2  FRN 22  
FRN N3   N3   N 0 1 N N N 33.337 -22.170 35.315 -5.075 0.120  -0.935 N3   FRN 23  
FRN C3   C3   C 0 1 N N S 32.050 -22.127 34.641 -5.929 1.352  -1.139 C3   FRN 24  
FRN C13  C13  C 0 1 N N N 32.348 -22.396 33.168 -5.224 2.222  -2.152 C13  FRN 25  
FRN O5   O5   O 0 1 N N N 33.397 -21.996 32.694 -5.841 3.219  -2.574 O5   FRN 26  
FRN C23  C23  C 0 1 N N N 31.433 -20.759 34.826 -6.062 2.050  0.185  C23  FRN 27  
FRN C32  C32  C 0 1 N N N 30.057 -20.584 34.141 -4.652 2.292  0.805  C32  FRN 28  
FRN CD   CD   C 0 1 N N N 29.522 -19.162 34.435 -4.763 2.730  2.303  CD   FRN 29  
FRN CE   CE   C 0 1 N N N 28.109 -18.880 33.825 -3.509 3.395  2.728  CE   FRN 30  
FRN NZ   NZ   N 0 1 N N N 27.957 -19.163 32.380 -3.446 3.589  4.184  NZ   FRN 31  
FRN N4   N4   N 0 1 N N N 31.368 -23.064 32.475 -4.036 1.931  -2.612 N4   FRN 32  
FRN C4   C4   C 0 1 N N S 31.596 -23.338 31.046 -3.214 2.868  -3.340 C4   FRN 33  
FRN C14  C14  C 0 1 N N N 30.766 -22.375 30.160 -2.032 2.183  -3.927 C14  FRN 34  
FRN O6   O6   O 0 1 N N N 29.546 -22.223 30.448 -1.944 0.983  -3.823 O6   FRN 35  
FRN C24  C24  C 0 1 N N N 31.161 -24.802 30.730 -2.760 3.892  -2.390 C24  FRN 36  
FRN C33  C33  C 0 1 Y N N 31.432 -25.124 29.255 -1.789 3.277  -1.415 C33  FRN 37  
FRN C38  C38  C 0 1 Y N N 32.753 -25.565 28.874 -2.219 2.302  -0.534 C38  FRN 38  
FRN C40  C40  C 0 1 Y N N 30.404 -24.969 28.282 -0.471 3.693  -1.397 C40  FRN 39  
FRN CE1  CE1  C 0 1 Y N N 33.022 -25.852 27.503 -1.327 1.735  0.358  CE1  FRN 40  
FRN CE2  CE2  C 0 1 Y N N 30.692 -25.255 26.901 0.419  3.130  -0.502 CE2  FRN 41  
FRN CZ   CZ   C 0 1 Y N N 31.995 -25.694 26.531 -0.009 2.150  0.375  CZ   FRN 42  
FRN N5   N5   N 0 1 N N N 31.318 -21.911 28.970 -1.014 2.818  -4.661 N5   FRN 43  
FRN C5   C5   C 0 1 N N S 32.737 -21.979 28.540 0.151  2.170  -5.051 C5   FRN 44  
FRN C15  C15  C 0 1 N N N 33.788 -21.323 29.422 1.276  2.135  -3.972 C15  FRN 45  
FRN O7   O7   O 0 1 N N N 34.925 -21.794 29.442 0.993  2.721  -2.967 O7   FRN 46  
FRN C25  C25  C 0 1 N N N 32.738 -21.428 27.108 0.705  3.027  -6.295 C25  FRN 47  
FRN C34  C34  C 0 1 N N N 31.303 -20.939 26.791 0.456  4.514  -5.654 C34  FRN 48  
FRN C42  C42  C 0 1 N N N 30.449 -21.318 27.970 -0.982 4.212  -5.039 C42  FRN 49  
FRN N6   N6   N 0 1 N N N 33.364 -20.270 30.134 2.354  1.443  -4.143 N6   FRN 50  
FRN C6   C6   C 0 1 N N S 34.296 -19.620 31.058 3.274  1.282  -3.090 C6   FRN 51  
FRN C16  C16  C 0 1 N N N 33.480 -18.791 32.031 2.661  0.358  -2.029 C16  FRN 52  
FRN O8   O8   O 0 1 N N N 32.254 -18.664 31.923 1.646  0.699  -1.452 O8   FRN 53  
FRN C26  C26  C 0 1 N N N 35.252 -18.675 30.248 3.639  2.649  -2.381 C26  FRN 54  
FRN OG   OG   O 0 1 N N N 34.473 -17.561 29.652 2.825  2.761  -1.164 OG   FRN 55  
FRN N7   N7   N 0 1 N N N 34.208 -18.243 33.023 3.285  -0.801 -1.705 N7   FRN 56  
FRN C7   C7   C 0 1 N N S 33.511 -17.427 34.020 2.744  -1.639 -0.698 C7   FRN 57  
FRN C17  C17  C 0 1 N N N 32.835 -16.142 33.528 3.517  -1.325 0.660  C17  FRN 58  
FRN O9   O9   O 0 1 N N N 31.747 -15.769 34.011 3.357  -1.924 1.658  O9   FRN 59  
FRN C27  C27  C 0 1 N N N 34.513 -17.070 35.133 2.850  -3.147 -0.967 C27  FRN 60  
FRN C35  C35  C 0 1 N N N 34.609 -18.253 36.083 1.610  -3.514 -1.755 C35  FRN 61  
FRN OD1  OD1  O 0 1 N N N 33.963 -19.286 35.937 1.737  -4.075 -2.766 OD1  FRN 62  
FRN N8   N8   N 0 1 N N N 33.420 -15.517 32.570 4.462  -0.315 0.568  N8   FRN 63  
FRN C8   C8   C 0 1 N N S 33.456 -14.274 31.811 5.141  0.176  1.788  C8   FRN 64  
FRN C18  C18  C 0 1 N N N 32.918 -14.504 30.417 4.756  1.592  1.984  C18  FRN 65  
FRN O10  O10  O 0 1 N N N 33.039 -13.593 29.581 5.615  2.477  1.788  O10  FRN 66  
FRN C28  C28  C 0 1 N N N 34.960 -13.716 31.759 6.695  0.010  1.457  C28  FRN 67  
FRN C36  C36  C 0 1 Y N N 36.031 -14.559 30.964 7.041  -1.455 1.392  C36  FRN 68  
FRN C39  C39  C 0 1 Y N N 36.086 -14.788 29.555 7.537  -2.204 2.390  C39  FRN 69  
FRN C41  C41  C 0 1 Y N N 37.208 -15.308 31.469 6.893  -2.335 0.230  C41  FRN 70  
FRN NE1  NE1  N 0 1 Y N N 37.136 -15.582 29.178 7.724  -3.489 1.961  NE1  FRN 71  
FRN C43  C43  C 0 1 Y N N 37.868 -15.936 30.324 7.343  -3.603 0.642  C43  FRN 72  
FRN CE3  CE3  C 0 1 Y N N 37.757 -15.511 32.769 6.445  -2.147 -1.078 CE3  FRN 73  
FRN CZ2  CZ2  C 0 1 Y N N 39.054 -16.745 30.508 7.325  -4.660 -0.262 CZ2  FRN 74  
FRN CZ3  CZ3  C 0 1 Y N N 38.947 -16.320 32.953 6.435  -3.199 -1.950 CZ3  FRN 75  
FRN CH2  CH2  C 0 1 Y N N 39.594 -16.937 31.833 6.873  -4.453 -1.547 CH2  FRN 76  
FRN N9   N9   N 0 1 N N N 32.400 -15.778 30.142 3.479  1.927  2.226  N9   FRN 77  
FRN C9   C9   C 0 1 N N S 32.004 -16.032 28.742 3.210  3.345  2.378  C9   FRN 78  
FRN C19  C19  C 0 1 N N N 30.961 -17.138 28.523 2.240  3.644  3.499  C19  FRN 79  
FRN O11  O11  O 0 1 N N N 31.044 -17.834 27.510 2.755  3.752  4.665  O11  FRN 80  
FRN C29  C29  C 0 1 N N N 33.282 -16.333 27.909 2.432  3.741  1.038  C29  FRN 81  
FRN C37  C37  C 0 1 N N N 34.107 -17.549 28.383 3.325  3.616  -0.136 C37  FRN 82  
FRN OD2  OD2  O 0 1 N N N 34.390 -18.434 27.645 4.316  4.216  -0.265 OD2  FRN 83  
FRN N10  N10  N 0 1 N N N 29.999 -17.245 29.401 0.934  3.635  3.294  N10  FRN 84  
FRN C10  C10  C 0 1 N N S 28.722 -17.814 28.949 -0.035 3.821  4.468  C10  FRN 85  
FRN C20  C20  C 0 1 N N N 28.101 -18.201 31.477 -2.427 4.137  4.748  C20  FRN 86  
FRN O13  1OCT O 0 1 N N N 28.205 -16.995 31.740 -2.555 4.345  6.014  O13  FRN 87  
FRN C30  C30  C 0 1 N N N 27.670 -16.714 28.563 -0.394 2.456  4.870  C30  FRN 88  
FRN O1   O1   O 0 1 N N N 26.603 -17.066 28.025 -0.896 2.227  6.094  O1   FRN 89  
FRN O2   O2   O 0 1 N N N 27.950 -15.518 28.783 -0.239 1.539  4.099  O2   FRN 90  
FRN C44  C44  C 0 1 N N N 28.129 -18.766 30.037 -1.233 4.643  4.014  C44  FRN 91  
FRN HN1A 1HN  H 0 0 N N N 41.076 -19.782 38.737 -3.074 -6.733 3.043  HN1A FRN 92  
FRN HN2A 2HN  H 0 0 N N N 40.960 -18.159 38.598 -2.037 -8.013 3.063  HN2A FRN 93  
FRN HN3A 3HN  H 0 0 N N N 42.106 -18.970 37.765 -1.448 -6.476 3.124  HN3A FRN 94  
FRN HA   HA   H 0 1 N N N 39.902 -18.184 36.622 -1.128 -7.395 0.947  HA   FRN 95  
FRN HB   HB   H 0 1 N N N 41.148 -20.951 36.135 -3.094 -7.977 -0.391 HB   FRN 96  
FRN HG1  HG1  H 0 1 N N N 42.209 -19.075 34.603 -5.141 -7.984 0.640  HG1  FRN 97  
FRN HG21 1HG2 H 0 0 N N N 40.243 -20.884 33.992 -3.852 -9.976 0.865  HG21 FRN 98  
FRN HG22 2HG2 H 0 0 N N N 40.204 -19.089 33.937 -2.094 -9.749 1.026  HG22 FRN 99  
FRN HG23 3HG2 H 0 0 N N N 38.963 -19.987 34.875 -3.176 -9.291 2.362  HG23 FRN 100 
FRN HN1  HN1  H 0 1 N N N 37.696 -18.474 36.763 -1.538 -5.933 -1.046 HN1  FRN 101 
FRN H1   H1   H 0 1 N N N 37.056 -20.676 38.681 -1.836 -3.206 0.024  H1   FRN 102 
FRN H21  H21  H 0 1 N N N 34.675 -19.700 38.201 -0.663 -4.525 -2.463 H21  FRN 103 
FRN H311 1H31 H 0 0 N N N 35.133 -17.802 39.779 -1.294 -1.553 -2.069 H311 FRN 104 
FRN H312 2H31 H 0 0 N N N 36.891 -17.958 39.446 -0.371 -2.228 -3.433 H312 FRN 105 
FRN H313 3H31 H 0 0 N N N 36.012 -19.287 40.276 -2.101 -2.609 -3.254 H313 FRN 106 
FRN HN2  HN2  H 0 1 N N N 34.932 -21.947 38.207 -3.802 -1.777 -1.948 HN2  FRN 107 
FRN H4   H4   H 0 1 N N N 35.837 -23.087 35.605 -5.414 -3.048 0.174  H4   FRN 108 
FRN H221 1H22 H 0 0 N N N 35.182 -25.366 36.470 -3.473 -0.942 1.023  H221 FRN 109 
FRN H222 2H22 H 0 0 N N N 34.822 -24.554 38.108 -3.129 -2.681 1.183  H222 FRN 110 
FRN HG   HG   H 0 1 N N N 37.198 -24.057 38.322 -5.355 -2.920 2.379  HG   FRN 111 
FRN HD11 1HD1 H 0 0 N N N 36.088 -26.353 38.933 -4.514 -1.966 4.507  HD11 FRN 112 
FRN HD12 2HD1 H 0 0 N N N 37.882 -26.268 38.892 -3.206 -2.771 3.607  HD12 FRN 113 
FRN HD13 3HD1 H 0 0 N N N 36.985 -26.997 37.517 -3.327 -0.995 3.603  HD13 FRN 114 
FRN HD21 1HD2 H 0 0 N N N 38.517 -25.625 36.401 -5.253 0.075  1.968  HD21 FRN 115 
FRN HD22 2HD2 H 0 0 N N N 38.455 -23.831 36.478 -6.625 -1.041 1.766  HD22 FRN 116 
FRN HD23 3HD2 H 0 0 N N N 37.273 -24.728 35.467 -6.071 -0.597 3.399  HD23 FRN 117 
FRN HN3  HN3  H 0 1 N N N 33.894 -21.344 35.406 -4.166 0.109  -1.110 HN3  FRN 118 
FRN H3   H3   H 0 1 N N N 31.339 -22.865 35.041 -6.887 1.074  -1.471 H3   FRN 119 
FRN H231 1H23 H 0 0 N N N 32.116 -20.036 34.357 -6.686 1.544  0.896  H231 FRN 120 
FRN H232 2H23 H 0 0 N N N 31.297 -20.592 35.905 -6.543 3.049  -0.038 H232 FRN 121 
FRN H321 1H32 H 0 0 N N N 29.352 -21.333 34.530 -4.139 3.158  0.209  H321 FRN 122 
FRN H322 2H32 H 0 0 N N N 30.166 -20.720 33.055 -4.033 1.378  0.763  H322 FRN 123 
FRN HD1  1HD  H 0 1 N N N 30.222 -18.452 33.971 -4.978 1.887  2.832  HD1  FRN 124 
FRN HD2  2HD  H 0 1 N N N 29.452 -19.043 35.526 -5.580 3.448  2.379  HD2  FRN 125 
FRN HE1A 1HE  H 0 0 N N N 27.944 -17.798 33.938 -3.309 4.352  2.245  HE1A FRN 126 
FRN HE2A 2HE  H 0 0 N N N 27.388 -19.515 34.361 -2.606 2.779  2.430  HE2A FRN 127 
FRN HNZ  HNZ  H 0 1 N N N 27.743 -20.093 32.080 -4.209 3.240  4.637  HNZ  FRN 128 
FRN HN4  HN4  H 0 1 N N N 30.525 -23.356 32.927 -3.690 0.970  -2.498 HN4  FRN 129 
FRN H5   H5   H 0 1 N N N 32.665 -23.193 30.830 -3.837 3.349  -4.154 H5   FRN 130 
FRN H241 1H24 H 0 0 N N N 30.085 -24.910 30.931 -2.267 4.698  -2.934 H241 FRN 131 
FRN H242 2H24 H 0 0 N N N 31.732 -25.496 31.364 -3.617 4.290  -1.848 H242 FRN 132 
FRN H38  H38  H 0 1 N N N 33.528 -25.676 29.618 -3.249 1.978  -0.548 H38  FRN 133 
FRN H40  H40  H 0 1 N N N 29.418 -24.640 28.577 -0.137 4.458  -2.082 H40  FRN 134 
FRN H11  H11  H 0 1 N N N 34.003 -26.189 27.203 -1.662 0.970  1.043  H11  FRN 135 
FRN HE2  HE2  H 0 1 N N N 29.925 -25.137 26.150 1.449  3.454  -0.488 HE2  FRN 136 
FRN HZ   HZ   H 0 1 N N N 32.207 -25.911 25.495 0.687  1.710  1.074  HZ   FRN 137 
FRN H12  H12  H 0 1 N N N 33.068 -23.025 28.620 -0.022 1.151  -5.390 H12  FRN 138 
FRN H251 1H25 H 0 0 N N N 33.044 -22.208 26.396 0.069  2.916  -7.158 H251 FRN 139 
FRN H252 2H25 H 0 0 N N N 33.448 -20.592 27.026 1.731  2.931  -6.459 H252 FRN 140 
FRN H341 1H34 H 0 0 N N N 30.925 -21.397 25.865 0.409  5.230  -6.379 H341 FRN 141 
FRN H342 2H34 H 0 0 N N N 31.292 -19.849 26.644 1.118  4.673  -4.894 H342 FRN 142 
FRN H421 1H42 H 0 0 N N N 29.941 -20.432 28.378 -1.755 4.458  -5.717 H421 FRN 143 
FRN H422 2H42 H 0 0 N N N 29.679 -22.041 27.662 -1.071 4.878  -4.150 H422 FRN 144 
FRN HN6  HN6  H 0 1 N N N 32.427 -19.934 30.036 2.610  1.103  -5.061 HN6  FRN 145 
FRN H6   H6   H 0 1 N N N 34.897 -20.369 31.595 4.269  0.866  -3.433 H6   FRN 146 
FRN H261 1H26 H 0 0 N N N 35.736 -19.250 29.445 4.655  2.736  -2.212 H261 FRN 147 
FRN H262 2H26 H 0 0 N N N 36.017 -18.264 30.924 3.314  3.446  -3.117 H262 FRN 148 
FRN HN7  HN7  H 0 1 N N N 35.196 -18.389 33.077 4.014  -1.057 -2.259 HN7  FRN 149 
FRN H7   H7   H 0 1 N N N 32.673 -18.054 34.360 1.665  -1.401 -0.493 H7   FRN 150 
FRN H271 1H27 H 0 0 N N N 34.175 -16.175 35.675 2.929  -3.658 -0.118 H271 FRN 151 
FRN H272 2H27 H 0 0 N N N 35.500 -16.861 34.695 3.699  -3.221 -1.602 H272 FRN 152 
FRN HN8  HN8  H 0 1 N N N 34.128 -16.120 32.201 4.536  0.163  -0.265 HN8  FRN 153 
FRN H8   H8   H 0 1 N N N 32.821 -13.524 32.305 4.843  -0.412 2.574  H8   FRN 154 
FRN H281 1H28 H 0 0 N N N 35.304 -13.736 32.804 6.914  0.478  0.497  H281 FRN 155 
FRN H282 2H28 H 0 0 N N N 34.915 -12.727 31.280 7.286  0.488  2.238  H282 FRN 156 
FRN H39  H39  H 0 1 N N N 35.372 -14.376 28.857 7.757  -1.844 3.384  H39  FRN 157 
FRN HE1  HE1  H 0 1 N N N 37.347 -15.863 28.242 8.074  -4.213 2.504  HE1  FRN 158 
FRN HE3  HE3  H 0 1 N N N 37.282 -15.057 33.626 6.103  -1.174 -1.400 HE3  FRN 159 
FRN HZ2  HZ2  H 0 1 N N N 39.534 -17.204 29.656 7.664  -5.639 0.043  HZ2  FRN 160 
FRN HZ3  HZ3  H 0 1 N N N 39.350 -16.459 33.945 6.084  -3.054 -2.961 HZ3  FRN 161 
FRN HH2  HH2  H 0 1 N N N 40.478 -17.540 31.979 6.860  -5.275 -2.247 HH2  FRN 162 
FRN HN9  HN9  H 0 1 N N N 32.304 -16.475 30.853 2.878  1.266  2.508  HN9  FRN 163 
FRN H9   H9   H 0 1 N N N 31.496 -15.115 28.409 4.074  4.002  2.414  H9   FRN 164 
FRN H291 1H29 H 0 0 N N N 33.936 -15.455 28.020 2.024  4.809  1.127  H291 FRN 165 
FRN H292 2H29 H 0 0 N N N 32.965 -16.529 26.874 1.511  3.061  0.979  H292 FRN 166 
FRN H10  H10  H 0 1 N N N 30.128 -16.950 30.348 0.551  3.589  2.378  H10  FRN 167 
FRN H2   H2   H 0 1 N N N 28.939 -18.390 28.037 0.489  4.293  5.270  H2   FRN 168 
FRN HO1  HO1  H 0 1 N N N 26.079 -16.299 27.828 -1.132 1.327  6.359  HO1  FRN 169 
FRN H441 1H44 H 0 0 N N N 28.792 -19.644 30.067 -0.968 5.657  4.201  H441 FRN 170 
FRN H442 2H44 H 0 0 N N N 27.091 -18.990 29.750 -1.396 4.533  2.957  H442 FRN 171 
# 
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 
FRN N   CA   SING N N 1   
FRN N   HN1A SING N N 2   
FRN N   HN2A SING N N 3   
FRN N   HN3A SING N N 4   
FRN CA  C    SING N N 5   
FRN CA  CB   SING N N 6   
FRN CA  HA   SING N N 7   
FRN C   O    DOUB N N 8   
FRN C   N1   SING N N 9   
FRN CB  OG1  SING N N 10  
FRN CB  CG2  SING N N 11  
FRN CB  HB   SING N N 12  
FRN OG1 HG1  SING N N 13  
FRN CG2 HG21 SING N N 14  
FRN CG2 HG22 SING N N 15  
FRN CG2 HG23 SING N N 16  
FRN N1  C1   SING N N 17  
FRN N1  HN1  SING N N 18  
FRN C1  C11  SING N N 19  
FRN C1  C21  SING N N 20  
FRN C1  H1   SING N N 21  
FRN C11 O3   DOUB N N 22  
FRN C11 N2   SING N N 23  
FRN C21 O12  SING N N 24  
FRN C21 C31  SING N N 25  
FRN C21 H21  SING N N 26  
FRN O12 C35  SING N N 27  
FRN C31 H311 SING N N 28  
FRN C31 H312 SING N N 29  
FRN C31 H313 SING N N 30  
FRN N2  C2   SING N N 31  
FRN N2  HN2  SING N N 32  
FRN C2  C12  SING N N 33  
FRN C2  C22  SING N N 34  
FRN C2  H4   SING N N 35  
FRN C12 O4   DOUB N N 36  
FRN C12 N3   SING N N 37  
FRN C22 CG   SING N N 38  
FRN C22 H221 SING N N 39  
FRN C22 H222 SING N N 40  
FRN CG  CD1  SING N N 41  
FRN CG  CD2  SING N N 42  
FRN CG  HG   SING N N 43  
FRN CD1 HD11 SING N N 44  
FRN CD1 HD12 SING N N 45  
FRN CD1 HD13 SING N N 46  
FRN CD2 HD21 SING N N 47  
FRN CD2 HD22 SING N N 48  
FRN CD2 HD23 SING N N 49  
FRN N3  C3   SING N N 50  
FRN N3  HN3  SING N N 51  
FRN C3  C13  SING N N 52  
FRN C3  C23  SING N N 53  
FRN C3  H3   SING N N 54  
FRN C13 O5   DOUB N N 55  
FRN C13 N4   SING N N 56  
FRN C23 C32  SING N N 57  
FRN C23 H231 SING N N 58  
FRN C23 H232 SING N N 59  
FRN C32 CD   SING N N 60  
FRN C32 H321 SING N N 61  
FRN C32 H322 SING N N 62  
FRN CD  CE   SING N N 63  
FRN CD  HD1  SING N N 64  
FRN CD  HD2  SING N N 65  
FRN CE  NZ   SING N N 66  
FRN CE  HE1A SING N N 67  
FRN CE  HE2A SING N N 68  
FRN NZ  C20  SING N N 69  
FRN NZ  HNZ  SING N N 70  
FRN N4  C4   SING N N 71  
FRN N4  HN4  SING N N 72  
FRN C4  C14  SING N N 73  
FRN C4  C24  SING N N 74  
FRN C4  H5   SING N N 75  
FRN C14 O6   DOUB N N 76  
FRN C14 N5   SING N N 77  
FRN C24 C33  SING N N 78  
FRN C24 H241 SING N N 79  
FRN C24 H242 SING N N 80  
FRN C33 C38  SING Y N 81  
FRN C33 C40  DOUB Y N 82  
FRN C38 CE1  DOUB Y N 83  
FRN C38 H38  SING N N 84  
FRN C40 CE2  SING Y N 85  
FRN C40 H40  SING N N 86  
FRN CE1 CZ   SING Y N 87  
FRN CE1 H11  SING N N 88  
FRN CE2 CZ   DOUB Y N 89  
FRN CE2 HE2  SING N N 90  
FRN CZ  HZ   SING N N 91  
FRN N5  C5   SING N N 92  
FRN N5  C42  SING N N 93  
FRN C5  C15  SING N N 94  
FRN C5  C25  SING N N 95  
FRN C5  H12  SING N N 96  
FRN C15 O7   DOUB N N 97  
FRN C15 N6   SING N N 98  
FRN C25 C34  SING N N 99  
FRN C25 H251 SING N N 100 
FRN C25 H252 SING N N 101 
FRN C34 C42  SING N N 102 
FRN C34 H341 SING N N 103 
FRN C34 H342 SING N N 104 
FRN C42 H421 SING N N 105 
FRN C42 H422 SING N N 106 
FRN N6  C6   SING N N 107 
FRN N6  HN6  SING N N 108 
FRN C6  C16  SING N N 109 
FRN C6  C26  SING N N 110 
FRN C6  H6   SING N N 111 
FRN C16 O8   DOUB N N 112 
FRN C16 N7   SING N N 113 
FRN C26 OG   SING N N 114 
FRN C26 H261 SING N N 115 
FRN C26 H262 SING N N 116 
FRN OG  C37  SING N N 117 
FRN N7  C7   SING N N 118 
FRN N7  HN7  SING N N 119 
FRN C7  C17  SING N N 120 
FRN C7  C27  SING N N 121 
FRN C7  H7   SING N N 122 
FRN C17 O9   DOUB N N 123 
FRN C17 N8   SING N N 124 
FRN C27 C35  SING N N 125 
FRN C27 H271 SING N N 126 
FRN C27 H272 SING N N 127 
FRN C35 OD1  DOUB N N 128 
FRN N8  C8   SING N N 129 
FRN N8  HN8  SING N N 130 
FRN C8  C18  SING N N 131 
FRN C8  C28  SING N N 132 
FRN C8  H8   SING N N 133 
FRN C18 O10  DOUB N N 134 
FRN C18 N9   SING N N 135 
FRN C28 C36  SING N N 136 
FRN C28 H281 SING N N 137 
FRN C28 H282 SING N N 138 
FRN C36 C39  DOUB Y N 139 
FRN C36 C41  SING Y N 140 
FRN C39 NE1  SING Y N 141 
FRN C39 H39  SING N N 142 
FRN C41 C43  DOUB Y N 143 
FRN C41 CE3  SING Y N 144 
FRN NE1 C43  SING Y N 145 
FRN NE1 HE1  SING N N 146 
FRN C43 CZ2  SING Y N 147 
FRN CE3 CZ3  DOUB Y N 148 
FRN CE3 HE3  SING N N 149 
FRN CZ2 CH2  DOUB Y N 150 
FRN CZ2 HZ2  SING N N 151 
FRN CZ3 CH2  SING Y N 152 
FRN CZ3 HZ3  SING N N 153 
FRN CH2 HH2  SING N N 154 
FRN N9  C9   SING N N 155 
FRN N9  HN9  SING N N 156 
FRN C9  C19  SING N N 157 
FRN C9  C29  SING N N 158 
FRN C9  H9   SING N N 159 
FRN C19 O11  DOUB N N 160 
FRN C19 N10  SING N N 161 
FRN C29 C37  SING N N 162 
FRN C29 H291 SING N N 163 
FRN C29 H292 SING N N 164 
FRN C37 OD2  DOUB N N 165 
FRN N10 C10  SING N N 166 
FRN N10 H10  SING N N 167 
FRN C10 C30  SING N N 168 
FRN C10 C44  SING N N 169 
FRN C10 H2   SING N N 170 
FRN C20 O13  DOUB N N 171 
FRN C20 C44  SING N N 172 
FRN C30 O1   SING N N 173 
FRN C30 O2   DOUB N N 174 
FRN O1  HO1  SING N N 175 
FRN C44 H441 SING N N 176 
FRN C44 H442 SING N N 177 
# 
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 
FRN SMILES           ACDLabs              10.04 O=C3OCC1NC(=O)C7N(C(=O)C(NC(=O)C2NC(=O)C(NC(=O)C(NC(=O)C([NH3+])C(O)C)C(OC(=O)CC(NC1=O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)NCCCC2)C3)Cc5c4ccccc4nc5)C)CC(C)C)Cc6ccccc6)CCC7 
FRN InChI            InChI                1.02b 
;InChI=1/C60H79N13O18/c1-29(2)21-37-51(79)64-36-17-10-11-19-62-45(75)24-42(60(88)89)70-54(82)39-25-46(76)90-28-43(71-56(84)44-18-12-20-73(44)59(87)41(69-50(36)78)22-32-13-6-5-7-14-32)55(83)67-40(26-47(77)91-31(4)49(58(86)68-37)72-57(85)48(61)30(3)74)53(81)65-38(52(80)66-39)23-33-27-63-35-16-9-8-15-34(33)35/h5-9,13-16,27,29-31,36-44,48-49,63,74H,10-12,17-26,28,61H2,1-4H3,(H,62,75)(H,64,79)(H,65,81)(H,66,80)(H,67,83)(H,68,86)(H,69,78)(H,70,82)(H,71,84)(H,72,85)(H,88,89)/p+1/t30-,31-,36+,37+,38+,39+,40+,41+,42+,43+,44+,48+,49+/m1/s1/fC60H80N13O18/h61-62,64-72,88H/q+1
;
FRN InChIKey         InChI                1.02b IGCVJULNJMQDMD-JYYSAVIVDK 
FRN SMILES_CANONICAL CACTVS               3.341 
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)[C@@H](C)OC(=O)C[C@@H]2NC(=O)[C@@H]3COC(=O)C[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[C@@H](CC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](Cc6ccccc6)C(=O)N7CCC[C@H]7C(=O)N3)C(O)=O 
FRN SMILES           CACTVS               3.341 
CC(C)C[CH]1NC(=O)[CH](NC(=O)[CH]([NH3+])[CH](C)O)[CH](C)OC(=O)C[CH]2NC(=O)[CH]3COC(=O)C[CH](NC(=O)[CH](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[CH](CC(=O)NCCCC[CH](NC1=O)C(=O)N[CH](Cc6ccccc6)C(=O)N7CCC[CH]7C(=O)N3)C(O)=O 
FRN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H]3CC(=O)OC[C@@H](C(=O)N[C@@H](CC(=O)O1)C(=O)N[C@H](C(=O)N3)Cc4c[nH]c5c4cccc5)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC2=O)Cc7ccccc7)C(=O)O)CC(C)C)NC(=O)[C@H]([C@@H](C)O)[NH3+] 
FRN SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(=O)NC(C(=O)NC2CCCCNC(=O)CC(NC(=O)C3CC(=O)OCC(C(=O)NC(CC(=O)O1)C(=O)NC(C(=O)N3)Cc4c[nH]c5c4cccc5)NC(=O)C6CCCN6C(=O)C(NC2=O)Cc7ccccc7)C(=O)O)CC(C)C)NC(=O)C(C(C)O)[NH3+] 
# 
_pdbx_chem_comp_identifier.comp_id           FRN 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;(2S,3R)-1-{[(1S,6S,9S,15S,18S,21S,24S,25R,29S,32S,37S)-15-benzyl-37-carboxy-32-(1H-indol-3-ylmethyl)-25-methyl-21-(2-methylpropyl)-3,8,14,17,20,23,27,30,33,35,39,46-dodecaoxo-4,26-dioxa-7,13,16,19,22,31,34,36,40,45-decaazatetracyclo[16.16.10.2~6,29~.0~9,13~]hexatetracont-24-yl]amino}-3-hydroxy-1-oxobutan-2-aminium (non-preferred name)
;
# 
