data_PRDCC_001193
# 
_chem_comp.id                                    PRD_001193 
_chem_comp.name                                  "iCAL36(FLB-K-1) peptide" 
_chem_comp.formula                               "C58 H86 F N16 O16" 
_chem_comp.formula_weight                        1282.399 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_001193 N1  N1  N 0 1 N N N ?      ?      ?      -15.596 6.527  0.897  ALA 1  N    polymer 1 1 1   ? ? ? 
PRD_001193 C1  C1  C 0 1 N N S ?      ?      ?      -15.473 5.383  -0.016 ALA 1  CA   polymer 1 1 2   ? ? ? 
PRD_001193 C2  C2  C 0 1 N N N ?      ?      ?      -14.015 5.069  -0.233 ALA 1  C    polymer 1 1 3   ? ? ? 
PRD_001193 O1  O1  O 0 1 N N N ?      ?      ?      -13.163 5.732  0.319  ALA 1  O    polymer 1 1 4   ? ? ? 
PRD_001193 C3  C3  C 0 1 N N N ?      ?      ?      -16.172 4.166  0.593  ALA 1  CB   polymer 1 1 5   ? ? ? 
PRD_001193 N2  N2  N 0 1 N N N ?      ?      ?      -13.658 4.050  -1.040 ASN 2  N    polymer 1 1 6   ? ? ? 
PRD_001193 C4  C4  C 0 1 N N S ?      ?      ?      -12.244 3.813  -1.339 ASN 2  CA   polymer 1 1 7   ? ? ? 
PRD_001193 C5  C5  C 0 1 N N N ?      ?      ?      -11.657 2.898  -0.294 ASN 2  C    polymer 1 1 8   ? ? ? 
PRD_001193 O2  O2  O 0 1 N N N ?      ?      ?      -12.352 2.486  0.610  ASN 2  O    polymer 1 1 9   ? ? ? 
PRD_001193 C6  C6  C 0 1 N N N ?      ?      ?      -12.116 3.162  -2.717 ASN 2  CB   polymer 1 1 10  ? ? ? 
PRD_001193 C7  C7  C 0 1 N N N ?      ?      ?      -12.640 4.104  -3.769 ASN 2  CG   polymer 1 1 11  ? ? ? 
PRD_001193 O3  O3  O 0 1 N N N ?      ?      ?      -13.152 5.154  -3.441 ASN 2  OD1  polymer 1 1 12  ? ? ? 
PRD_001193 N3  N3  N 0 1 N N N ?      ?      ?      -12.540 3.782  -5.074 ASN 2  ND2  polymer 1 1 13  ? ? ? 
PRD_001193 N4  N4  N 0 1 N N N ?      ?      ?      -10.360 2.539  -0.365 SER 3  N    polymer 1 1 14  ? ? ? 
PRD_001193 C8  C8  C 0 1 N N S ?      ?      ?      -9.789  1.650  0.650  SER 3  CA   polymer 1 1 15  ? ? ? 
PRD_001193 C9  C9  C 0 1 N N N ?      ?      ?      -8.602  0.924  0.072  SER 3  C    polymer 1 1 16  ? ? ? 
PRD_001193 O4  O4  O 0 1 N N N ?      ?      ?      -8.266  1.128  -1.076 SER 3  O    polymer 1 1 17  ? ? ? 
PRD_001193 C10 C10 C 0 1 N N N ?      ?      ?      -9.343  2.476  1.858  SER 3  CB   polymer 1 1 18  ? ? ? 
PRD_001193 O5  O5  O 0 1 N N N ?      ?      ?      -8.275  3.345  1.473  SER 3  OG   polymer 1 1 19  ? ? ? 
PRD_001193 N5  N5  N 0 1 N N N ?      ?      ?      -7.915  0.047  0.829  ARG 4  N    polymer 1 1 20  ? ? ? 
PRD_001193 C11 C11 C 0 1 N N S ?      ?      ?      -6.761  -0.660 0.267  ARG 4  CA   polymer 1 1 21  ? ? ? 
PRD_001193 C12 C12 C 0 1 N N N ?      ?      ?      -5.831  -1.068 1.380  ARG 4  C    polymer 1 1 22  ? ? ? 
PRD_001193 O6  O6  O 0 1 N N N ?      ?      ?      -6.201  -1.007 2.533  ARG 4  O    polymer 1 1 23  ? ? ? 
PRD_001193 C13 C13 C 0 1 N N N ?      ?      ?      -7.240  -1.906 -0.481 ARG 4  CB   polymer 1 1 24  ? ? ? 
PRD_001193 C14 C14 C 0 1 N N N ?      ?      ?      -8.143  -1.487 -1.642 ARG 4  CG   polymer 1 1 25  ? ? ? 
PRD_001193 C15 C15 C 0 1 N N N ?      ?      ?      -8.623  -2.733 -2.390 ARG 4  CD   polymer 1 1 26  ? ? ? 
PRD_001193 N6  N6  N 0 1 N N N ?      ?      ?      -9.488  -2.333 -3.502 ARG 4  NE   polymer 1 1 27  ? ? ? 
PRD_001193 C16 C16 C 0 1 N N N ?      ?      ?      -10.038 -3.284 -4.318 ARG 4  CZ   polymer 1 1 28  ? ? ? 
PRD_001193 N7  N7  N 0 1 N N N ?      ?      ?      -9.787  -4.574 -4.100 ARG 4  NH1  polymer 1 1 29  ? ? ? 
PRD_001193 N8  N8  N 1 1 N N N ?      ?      ?      -10.824 -2.920 -5.329 ARG 4  NH2  polymer 1 1 30  ? ? ? 
PRD_001193 N9  N9  N 0 1 N N N 19.648 26.582 15.323 -4.587  -1.502 1.094  TRP 5  N    polymer 1 1 31  ? ? ? 
PRD_001193 C17 C17 C 0 1 N N S 18.318 26.911 15.820 -3.720  -1.998 2.166  TRP 5  CA   polymer 1 1 32  ? ? ? 
PRD_001193 C18 C18 C 0 1 N N N 17.976 26.087 17.058 -2.363  -1.351 2.054  TRP 5  C    polymer 1 1 33  ? ? ? 
PRD_001193 O7  O7  O 0 1 N N N 18.462 24.967 17.217 -1.958  -0.974 0.975  TRP 5  O    polymer 1 1 34  ? ? ? 
PRD_001193 C19 C19 C 0 1 N N N 17.257 26.632 14.758 -3.573  -3.516 2.041  TRP 5  CB   polymer 1 1 35  ? ? ? 
PRD_001193 C20 C20 C 0 1 Y N N 17.601 27.077 13.368 -4.916  -4.169 2.249  TRP 5  CG   polymer 1 1 36  ? ? ? 
PRD_001193 C21 C21 C 0 1 Y N N 18.197 28.252 12.994 -5.568  -4.302 3.414  TRP 5  CD1  polymer 1 1 37  ? ? ? 
PRD_001193 C22 C22 C 0 1 Y N N 17.357 26.347 12.162 -5.759  -4.773 1.215  TRP 5  CD2  polymer 1 1 38  ? ? ? 
PRD_001193 N10 N10 N 0 1 Y N N 18.338 28.292 11.624 -6.757  -4.947 3.213  TRP 5  NE1  polymer 1 1 39  ? ? ? 
PRD_001193 C23 C23 C 0 1 Y N N 17.835 27.133 11.092 -6.905  -5.250 1.878  TRP 5  CE2  polymer 1 1 40  ? ? ? 
PRD_001193 C24 C24 C 0 1 Y N N 16.787 25.102 11.883 -5.633  -4.940 -0.166 TRP 5  CE3  polymer 1 1 41  ? ? ? 
PRD_001193 C25 C25 C 0 1 Y N N 17.755 26.712 9.764  -7.903  -5.883 1.144  TRP 5  CZ2  polymer 1 1 42  ? ? ? 
PRD_001193 C26 C26 C 0 1 Y N N 16.711 24.685 10.564 -6.625  -5.566 -0.867 TRP 5  CZ3  polymer 1 1 43  ? ? ? 
PRD_001193 C27 C27 C 0 1 Y N N 17.194 25.489 9.522  -7.758  -6.037 -0.217 TRP 5  CH2  polymer 1 1 44  ? ? ? 
PRD_001193 N11 N11 N 0 1 N N N 17.104 26.628 17.922 -1.600  -1.192 3.153  PRO 6  N    polymer 1 1 45  ? ? ? 
PRD_001193 C28 C28 C 0 1 N N S 16.646 25.899 19.107 -0.320  -0.471 3.210  PRO 6  CA   polymer 1 1 46  ? ? ? 
PRD_001193 C29 C29 C 0 1 N N N 15.782 24.695 18.736 0.669   -1.107 2.267  PRO 6  C    polymer 1 1 47  ? ? ? 
PRD_001193 O8  O8  O 0 1 N N N 15.145 24.666 17.674 0.343   -2.070 1.606  PRO 6  O    polymer 1 1 48  ? ? ? 
PRD_001193 C30 C30 C 0 1 N N N 15.792 26.936 19.842 0.199   -0.573 4.660  PRO 6  CB   polymer 1 1 49  ? ? ? 
PRD_001193 C31 C31 C 0 1 N N N 15.275 27.811 18.753 -0.538  -1.825 5.206  PRO 6  CG   polymer 1 1 50  ? ? ? 
PRD_001193 C32 C32 C 0 1 N N N 16.425 27.927 17.785 -1.913  -1.707 4.499  PRO 6  CD   polymer 1 1 51  ? ? ? 
PRD_001193 N12 N12 N 0 1 N N N 15.756 23.715 19.628 1.915   -0.604 2.157  THR 7  N    polymer 1 1 52  ? ? ? 
PRD_001193 C33 C33 C 0 1 N N S 14.947 22.518 19.427 2.876   -1.222 1.240  THR 7  CA   polymer 1 1 53  ? ? ? 
PRD_001193 C34 C34 C 0 1 N N N 14.147 22.265 20.683 4.277   -0.930 1.710  THR 7  C    polymer 1 1 54  ? ? ? 
PRD_001193 O9  O9  O 0 1 N N N 14.673 22.388 21.786 4.457   -0.241 2.693  THR 7  O    polymer 1 1 55  ? ? ? 
PRD_001193 C35 C35 C 0 1 N N R 15.823 21.293 19.147 2.680   -0.649 -0.165 THR 7  CB   polymer 1 1 56  ? ? ? 
PRD_001193 O10 O10 O 0 1 N N N 16.598 21.527 17.963 2.886   0.765  -0.137 THR 7  OG1  polymer 1 1 57  ? ? ? 
PRD_001193 C36 C36 C 0 1 N N N 14.956 20.052 18.937 1.257   -0.947 -0.643 THR 7  CG2  polymer 1 1 58  ? ? ? 
PRD_001193 N13 N13 N 0 1 N N N 12.867 21.938 20.524 5.332   -1.434 1.039  SER 8  N    polymer 1 1 59  ? ? ? 
PRD_001193 C37 C37 C 0 1 N N S 12.027 21.604 21.667 6.694   -1.063 1.429  SER 8  CA   polymer 1 1 60  ? ? ? 
PRD_001193 C38 C38 C 0 1 N N N 11.387 20.246 21.417 7.615   -1.215 0.246  SER 8  C    polymer 1 1 61  ? ? ? 
PRD_001193 O11 O11 O 0 1 N N N 10.949 19.961 20.298 7.176   -1.596 -0.819 SER 8  O    polymer 1 1 62  ? ? ? 
PRD_001193 C39 C39 C 0 1 N N N 10.924 22.657 21.865 7.167   -1.974 2.563  SER 8  CB   polymer 1 1 63  ? ? ? 
PRD_001193 O12 O12 O 0 1 N N N 11.481 23.935 22.148 7.263   -3.318 2.086  SER 8  OG   polymer 1 1 64  ? ? ? 
PRD_001193 N14 N14 N 0 1 N N N 11.335 19.405 22.447 8.925   -0.927 0.370  2KK 9  N    polymer 1 1 65  ? ? ? 
PRD_001193 C40 C40 C 0 1 N N S 10.556 18.171 22.369 9.820   -1.075 -0.780 2KK 9  CA   polymer 1 1 66  ? ? ? 
PRD_001193 C41 C41 C 0 1 N N N 9.163  18.486 22.855 10.290  -2.504 -0.870 2KK 9  C    polymer 1 1 67  ? ? ? 
PRD_001193 O13 O13 O 0 1 N N N 9.002  19.145 23.892 9.915   -3.318 -0.054 2KK 9  O    polymer 1 1 68  ? ? ? 
PRD_001193 C42 C42 C 0 1 N N N 11.151 17.069 23.254 11.028  -0.151 -0.609 2KK 9  CB   polymer 1 1 69  ? ? ? 
PRD_001193 C43 C43 C 0 1 N N N 12.562 16.676 22.884 10.563  1.307  -0.643 2KK 9  CG   polymer 1 1 70  ? ? ? 
PRD_001193 C44 C44 C 0 1 N N N 12.868 15.290 23.398 11.770  2.231  -0.472 2KK 9  CD   polymer 1 1 71  ? ? ? 
PRD_001193 C45 C45 C 0 1 N N N 12.907 15.253 24.922 11.305  3.688  -0.506 2KK 9  CE   polymer 1 1 72  ? ? ? 
PRD_001193 N15 N15 N 0 1 N N N 14.080 16.018 25.434 12.461  4.574  -0.342 2KK 9  NZ   polymer 1 1 73  ? ? ? 
PRD_001193 O14 O14 O 0 1 N N N 12.781 17.850 26.163 11.179  6.382  -0.474 2KK 9  O01  polymer 1 1 74  ? ? ? 
PRD_001193 C46 C46 C 0 1 N N N 13.917 17.320 26.074 12.291  5.911  -0.340 2KK 9  C02  polymer 1 1 75  ? ? ? 
PRD_001193 C47 C47 C 0 1 Y N N 15.112 18.108 26.460 13.457  6.803  -0.176 2KK 9  C04  polymer 1 1 76  ? ? ? 
PRD_001193 C48 C48 C 0 1 Y N N 16.365 17.707 26.029 14.736  6.264  -0.027 2KK 9  C05  polymer 1 1 77  ? ? ? 
PRD_001193 C49 C49 C 0 1 Y N N 17.482 18.444 26.385 15.821  7.102  0.126  2KK 9  C06  polymer 1 1 78  ? ? ? 
PRD_001193 C50 C50 C 0 1 Y N N 17.343 19.576 27.174 15.642  8.476  0.134  2KK 9  C07  polymer 1 1 79  ? ? ? 
PRD_001193 F1  F1  F 0 1 N N N 18.417 20.279 27.513 16.708  9.293  0.285  2KK 9  F08  polymer 1 1 80  ? ? ? 
PRD_001193 C51 C51 C 0 1 Y N N 16.088 19.974 27.606 14.374  9.017  -0.013 2KK 9  C09  polymer 1 1 81  ? ? ? 
PRD_001193 C52 C52 C 0 1 Y N N 14.968 19.238 27.251 13.283  8.189  -0.173 2KK 9  C10  polymer 1 1 82  ? ? ? 
PRD_001193 N16 N16 N 0 1 N N N 8.166  18.025 22.103 11.128  -2.876 -1.858 ILE 10 N    polymer 1 1 83  ? ? ? 
PRD_001193 C53 C53 C 0 1 N N S 6.772  18.292 22.428 11.585  -4.266 -1.946 ILE 10 CA   polymer 1 1 84  ? ? ? 
PRD_001193 C54 C54 C 0 1 N N N 5.918  17.051 22.214 12.784  -4.457 -1.053 ILE 10 C    polymer 1 1 85  ? ? ? 
PRD_001193 O15 O15 O 0 1 N N N 6.366  16.006 21.710 13.213  -3.529 -0.410 ILE 10 O    polymer 1 1 86  ? ? ? 
PRD_001193 C55 C55 C 0 1 N N S 6.190  19.439 21.565 11.970  -4.586 -3.392 ILE 10 CB   polymer 1 1 87  ? ? ? 
PRD_001193 C56 C56 C 0 1 N N N 6.315  19.087 20.077 12.328  -6.069 -3.508 ILE 10 CG1  polymer 1 1 88  ? ? ? 
PRD_001193 C57 C57 C 0 1 N N N 6.903  20.755 21.872 13.175  -3.736 -3.799 ILE 10 CG2  polymer 1 1 89  ? ? ? 
PRD_001193 C58 C58 C 0 1 N N N 5.716  20.132 19.140 12.591  -6.417 -4.974 ILE 10 CD1  polymer 1 1 90  ? ? ? 
PRD_001193 O16 O16 O 0 1 N Y N 4.743  17.073 22.567 13.376  -5.659 -0.973 ILE 10 OXT  polymer 1 1 91  ? ? ? 
PRD_001193 H1  H1  H 0 1 N N N ?      ?      ?      -15.088 7.326  0.548  ALA 1  H    polymer 1 1 92  ? ? ? 
PRD_001193 H2  H2  H 0 1 N Y N ?      ?      ?      -16.565 6.758  1.059  ALA 1  H2   polymer 1 1 93  ? ? ? 
PRD_001193 H3  H3  H 0 1 N N N ?      ?      ?      -15.938 5.629  -0.971 ALA 1  HA   polymer 1 1 94  ? ? ? 
PRD_001193 H4  H4  H 0 1 N N N ?      ?      ?      -15.707 3.921  1.548  ALA 1  HB1  polymer 1 1 95  ? ? ? 
PRD_001193 H5  H5  H 0 1 N N N ?      ?      ?      -17.226 4.394  0.750  ALA 1  HB2  polymer 1 1 96  ? ? ? 
PRD_001193 H6  H6  H 0 1 N N N ?      ?      ?      -16.080 3.318  -0.084 ALA 1  HB3  polymer 1 1 97  ? ? ? 
PRD_001193 H7  H7  H 0 1 N N N ?      ?      ?      -14.338 3.474  -1.424 ASN 2  H    polymer 1 1 98  ? ? ? 
PRD_001193 H8  H8  H 0 1 N N N ?      ?      ?      -11.707 4.762  -1.334 ASN 2  HA   polymer 1 1 99  ? ? ? 
PRD_001193 H9  H9  H 0 1 N N N ?      ?      ?      -11.067 2.940  -2.918 ASN 2  HB2  polymer 1 1 100 ? ? ? 
PRD_001193 H10 H10 H 0 1 N N N ?      ?      ?      -12.693 2.237  -2.737 ASN 2  HB3  polymer 1 1 101 ? ? ? 
PRD_001193 H11 H11 H 0 0 N N N ?      ?      ?      -12.131 2.942  -5.335 ASN 2  HD21 polymer 1 1 102 ? ? ? 
PRD_001193 H12 H12 H 0 0 N N N ?      ?      ?      -12.878 4.389  -5.751 ASN 2  HD22 polymer 1 1 103 ? ? ? 
PRD_001193 H13 H13 H 0 1 N N N ?      ?      ?      -9.804  2.869  -1.089 SER 3  H    polymer 1 1 104 ? ? ? 
PRD_001193 H14 H14 H 0 1 N N N ?      ?      ?      -10.542 0.926  0.963  SER 3  HA   polymer 1 1 105 ? ? ? 
PRD_001193 H15 H15 H 0 1 N N N ?      ?      ?      -10.181 3.070  2.222  SER 3  HB2  polymer 1 1 106 ? ? ? 
PRD_001193 H16 H16 H 0 1 N N N ?      ?      ?      -9.000  1.808  2.648  SER 3  HB3  polymer 1 1 107 ? ? ? 
PRD_001193 H17 H17 H 0 1 N N N ?      ?      ?      -7.941  3.900  2.191  SER 3  HG   polymer 1 1 108 ? ? ? 
PRD_001193 H18 H18 H 0 1 N N N ?      ?      ?      -8.184  -0.117 1.747  ARG 4  H    polymer 1 1 109 ? ? ? 
PRD_001193 H19 H19 H 0 1 N N N ?      ?      ?      -6.233  -0.002 -0.424 ARG 4  HA   polymer 1 1 110 ? ? ? 
PRD_001193 H20 H20 H 0 1 N N N ?      ?      ?      -6.379  -2.451 -0.868 ARG 4  HB2  polymer 1 1 111 ? ? ? 
PRD_001193 H21 H21 H 0 1 N N N ?      ?      ?      -7.799  -2.546 0.202  ARG 4  HB3  polymer 1 1 112 ? ? ? 
PRD_001193 H22 H22 H 0 1 N N N ?      ?      ?      -9.004  -0.942 -1.255 ARG 4  HG2  polymer 1 1 113 ? ? ? 
PRD_001193 H23 H23 H 0 1 N N N ?      ?      ?      -7.585  -0.847 -2.325 ARG 4  HG3  polymer 1 1 114 ? ? ? 
PRD_001193 H24 H24 H 0 1 N N N ?      ?      ?      -7.762  -3.278 -2.777 ARG 4  HD2  polymer 1 1 115 ? ? ? 
PRD_001193 H25 H25 H 0 1 N N N ?      ?      ?      -9.182  -3.374 -1.707 ARG 4  HD3  polymer 1 1 116 ? ? ? 
PRD_001193 H26 H26 H 0 1 N N N ?      ?      ?      -9.670  -1.393 -3.661 ARG 4  HE   polymer 1 1 117 ? ? ? 
PRD_001193 H27 H27 H 0 0 N N N ?      ?      ?      -9.214  -4.839 -3.363 ARG 4  HH11 polymer 1 1 118 ? ? ? 
PRD_001193 H28 H28 H 0 0 N N N ?      ?      ?      -10.177 -5.248 -4.678 ARG 4  HH12 polymer 1 1 119 ? ? ? 
PRD_001193 H29 H29 H 0 0 N N N ?      ?      ?      -11.214 -3.594 -5.907 ARG 4  HH21 polymer 1 1 120 ? ? ? 
PRD_001193 H30 H30 H 0 0 N N N ?      ?      ?      -11.007 -1.980 -5.488 ARG 4  HH22 polymer 1 1 121 ? ? ? 
PRD_001193 H31 H31 H 0 1 N N N 20.591 26.909 15.375 -4.266  -1.486 0.179  TRP 5  H    polymer 1 1 122 ? ? ? 
PRD_001193 H32 H32 H 0 1 N N N 18.278 27.978 16.085 -4.160  -1.753 3.132  TRP 5  HA   polymer 1 1 123 ? ? ? 
PRD_001193 H33 H33 H 0 1 N N N 17.081 25.547 14.732 -3.197  -3.765 1.049  TRP 5  HB2  polymer 1 1 124 ? ? ? 
PRD_001193 H34 H34 H 0 1 N N N 16.333 27.147 15.059 -2.874  -3.876 2.796  TRP 5  HB3  polymer 1 1 125 ? ? ? 
PRD_001193 H35 H35 H 0 1 N N N 18.510 29.032 13.672 -5.206  -3.951 4.370  TRP 5  HD1  polymer 1 1 126 ? ? ? 
PRD_001193 H36 H36 H 0 1 N N N 18.742 29.044 11.103 -7.401  -5.158 3.907  TRP 5  HE1  polymer 1 1 127 ? ? ? 
PRD_001193 H37 H37 H 0 1 N N N 16.413 24.477 12.680 -4.755  -4.576 -0.678 TRP 5  HE3  polymer 1 1 128 ? ? ? 
PRD_001193 H38 H38 H 0 1 N N N 18.123 27.329 8.958  -8.787  -6.254 1.640  TRP 5  HZ2  polymer 1 1 129 ? ? ? 
PRD_001193 H39 H39 H 0 1 N N N 16.273 23.725 10.335 -6.527  -5.694 -1.934 TRP 5  HZ3  polymer 1 1 130 ? ? ? 
PRD_001193 H40 H40 H 0 1 N N N 17.121 25.134 8.505  -8.534  -6.529 -0.785 TRP 5  HH2  polymer 1 1 131 ? ? ? 
PRD_001193 H41 H41 H 0 1 N N N 17.492 25.585 19.736 -0.471  0.574  2.940  PRO 6  HA   polymer 1 1 132 ? ? ? 
PRD_001193 H42 H42 H 0 1 N N N 14.964 26.451 20.380 1.278   -0.724 4.674  PRO 6  HB2  polymer 1 1 133 ? ? ? 
PRD_001193 H43 H43 H 0 1 N N N 16.402 27.514 20.552 -0.075  0.315  5.231  PRO 6  HB3  polymer 1 1 134 ? ? ? 
PRD_001193 H44 H44 H 0 1 N N N 14.402 27.352 18.266 -0.022  -2.740 4.914  PRO 6  HG2  polymer 1 1 135 ? ? ? 
PRD_001193 H45 H45 H 0 1 N N N 14.997 28.800 19.147 -0.651  -1.770 6.288  PRO 6  HG3  polymer 1 1 136 ? ? ? 
PRD_001193 H46 H46 H 0 1 N N N 17.094 28.754 18.063 -2.558  -1.007 5.031  PRO 6  HD2  polymer 1 1 137 ? ? ? 
PRD_001193 H47 H47 H 0 1 N N N 16.063 28.078 16.757 -2.389  -2.685 4.429  PRO 6  HD3  polymer 1 1 138 ? ? ? 
PRD_001193 H48 H48 H 0 1 N N N 16.305 23.798 20.460 2.175   0.167  2.686  THR 7  H    polymer 1 1 139 ? ? ? 
PRD_001193 H49 H49 H 0 1 N N N 14.259 22.667 18.582 2.716   -2.300 1.219  THR 7  HA   polymer 1 1 140 ? ? ? 
PRD_001193 H50 H50 H 0 1 N N N 16.486 21.124 20.009 3.396   -1.107 -0.847 THR 7  HB   polymer 1 1 141 ? ? ? 
PRD_001193 H51 H51 H 0 1 N N N 17.143 20.769 17.786 3.769   1.027  0.158  THR 7  HG1  polymer 1 1 142 ? ? ? 
PRD_001193 H52 H52 H 0 0 N N N 15.601 19.183 18.737 0.541   -0.516 0.055  THR 7  HG21 polymer 1 1 143 ? ? ? 
PRD_001193 H53 H53 H 0 0 N N N 14.358 19.865 19.841 1.108   -0.513 -1.632 THR 7  HG22 polymer 1 1 144 ? ? ? 
PRD_001193 H54 H54 H 0 0 N N N 14.285 20.215 18.081 1.110   -2.026 -0.695 THR 7  HG23 polymer 1 1 145 ? ? ? 
PRD_001193 H55 H55 H 0 1 N N N 12.475 21.921 19.604 5.189   -2.043 0.298  SER 8  H    polymer 1 1 146 ? ? ? 
PRD_001193 H56 H56 H 0 1 N N N 12.638 21.552 22.580 6.705   -0.026 1.767  SER 8  HA   polymer 1 1 147 ? ? ? 
PRD_001193 H57 H57 H 0 1 N N N 10.321 22.723 20.947 8.144   -1.642 2.914  SER 8  HB2  polymer 1 1 148 ? ? ? 
PRD_001193 H58 H58 H 0 1 N N N 10.282 22.351 22.704 6.452   -1.931 3.386  SER 8  HB3  polymer 1 1 149 ? ? ? 
PRD_001193 H59 H59 H 0 1 N N N 10.781 24.567 22.266 7.558   -3.952 2.753  SER 8  HG   polymer 1 1 150 ? ? ? 
PRD_001193 H60 H60 H 0 1 N N N 11.836 19.620 23.285 9.276   -0.622 1.222  2KK 9  H1   polymer 1 1 151 ? ? ? 
PRD_001193 H61 H61 H 0 1 N N N 10.511 17.815 21.329 9.286   -0.810 -1.693 2KK 9  H4   polymer 1 1 152 ? ? ? 
PRD_001193 H62 H62 H 0 1 N N N 11.153 17.425 24.295 11.510  -0.356 0.346  2KK 9  H6   polymer 1 1 153 ? ? ? 
PRD_001193 H63 H63 H 0 1 N N N 10.512 16.178 23.173 11.736  -0.325 -1.419 2KK 9  H7   polymer 1 1 154 ? ? ? 
PRD_001193 H64 H64 H 0 1 N N N 12.668 16.689 21.789 10.080  1.512  -1.598 2KK 9  H8   polymer 1 1 155 ? ? ? 
PRD_001193 H65 H65 H 0 1 N N N 13.268 17.393 23.329 9.854   1.481  0.167  2KK 9  H9   polymer 1 1 156 ? ? ? 
PRD_001193 H66 H66 H 0 1 N N N 12.090 14.598 23.044 12.253  2.026  0.483  2KK 9  H10  polymer 1 1 157 ? ? ? 
PRD_001193 H67 H67 H 0 1 N N N 13.846 14.972 23.008 12.478  2.057  -1.282 2KK 9  H11  polymer 1 1 158 ? ? ? 
PRD_001193 H68 H68 H 0 1 N N N 11.983 15.699 25.319 10.822  3.894  -1.461 2KK 9  H12  polymer 1 1 159 ? ? ? 
PRD_001193 H69 H69 H 0 1 N N N 12.983 14.208 25.257 10.597  3.863  0.304  2KK 9  H13  polymer 1 1 160 ? ? ? 
PRD_001193 H70 H70 H 0 1 N N N 14.997 15.631 25.337 13.349  4.197  -0.236 2KK 9  H14  polymer 1 1 161 ? ? ? 
PRD_001193 H71 H71 H 0 1 N N N 16.471 16.823 25.418 14.876  5.193  -0.033 2KK 9  H15  polymer 1 1 162 ? ? ? 
PRD_001193 H72 H72 H 0 1 N N N 18.461 18.137 26.048 16.811  6.686  0.241  2KK 9  H16  polymer 1 1 163 ? ? ? 
PRD_001193 H73 H73 H 0 1 N N N 15.982 20.857 28.219 14.240  10.089 -0.006 2KK 9  H17  polymer 1 1 164 ? ? ? 
PRD_001193 H74 H74 H 0 1 N N N 13.989 19.543 27.589 12.296  8.611  -0.292 2KK 9  H18  polymer 1 1 165 ? ? ? 
PRD_001193 H75 H75 H 0 1 N N N 8.380  17.480 21.292 11.429  -2.225 -2.511 ILE 10 H    polymer 1 1 166 ? ? ? 
PRD_001193 H76 H76 H 0 1 N N N 6.696  18.588 23.485 10.785  -4.932 -1.627 ILE 10 HA   polymer 1 1 167 ? ? ? 
PRD_001193 H77 H77 H 0 1 N N N 5.124  19.551 21.810 11.129  -4.363 -4.049 ILE 10 HB   polymer 1 1 168 ? ? ? 
PRD_001193 H78 H78 H 0 0 N N N 7.383  18.978 19.836 13.222  -6.273 -2.920 ILE 10 HG12 polymer 1 1 169 ? ? ? 
PRD_001193 H79 H79 H 0 0 N N N 5.800  18.131 19.903 11.501  -6.673 -3.134 ILE 10 HG13 polymer 1 1 170 ? ? ? 
PRD_001193 H80 H80 H 0 0 N N N 6.477  21.557 21.251 13.449  -3.964 -4.829 ILE 10 HG21 polymer 1 1 171 ? ? ? 
PRD_001193 H81 H81 H 0 0 N N N 6.770  21.005 22.935 12.920  -2.680 -3.716 ILE 10 HG22 polymer 1 1 172 ? ? ? 
PRD_001193 H82 H82 H 0 0 N N N 7.976  20.651 21.651 14.016  -3.960 -3.142 ILE 10 HG23 polymer 1 1 173 ? ? ? 
PRD_001193 H83 H83 H 0 0 N N N 5.845  19.807 18.097 12.847  -7.473 -5.057 ILE 10 HD11 polymer 1 1 174 ? ? ? 
PRD_001193 H84 H84 H 0 0 N N N 4.644  20.248 19.358 11.697  -6.212 -5.563 ILE 10 HD12 polymer 1 1 175 ? ? ? 
PRD_001193 H85 H85 H 0 0 N N N 6.227  21.095 19.290 13.418  -5.813 -5.348 ILE 10 HD13 polymer 1 1 176 ? ? ? 
PRD_001193 H86 H86 H 0 1 N Y N 4.341  16.231 22.385 14.142  -5.733 -0.387 ILE 10 HXT  polymer 1 1 177 ? ? ? 
# 
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 
PRD_001193 N1  C1  SING N N 1   
PRD_001193 N1  H1  SING N N 2   
PRD_001193 N1  H2  SING N N 3   
PRD_001193 C1  C2  SING N N 4   
PRD_001193 C1  C3  SING N N 5   
PRD_001193 C1  H3  SING N N 6   
PRD_001193 C2  O1  DOUB N N 7   
PRD_001193 C3  H4  SING N N 8   
PRD_001193 C3  H5  SING N N 9   
PRD_001193 C3  H6  SING N N 10  
PRD_001193 N2  C4  SING N N 11  
PRD_001193 N2  H7  SING N N 12  
PRD_001193 C4  C5  SING N N 13  
PRD_001193 C4  C6  SING N N 14  
PRD_001193 C4  H8  SING N N 15  
PRD_001193 C5  O2  DOUB N N 16  
PRD_001193 C6  C7  SING N N 17  
PRD_001193 C6  H9  SING N N 18  
PRD_001193 C6  H10 SING N N 19  
PRD_001193 C7  O3  DOUB N N 20  
PRD_001193 C7  N3  SING N N 21  
PRD_001193 N3  H11 SING N N 22  
PRD_001193 N3  H12 SING N N 23  
PRD_001193 N4  C8  SING N N 24  
PRD_001193 N4  H13 SING N N 25  
PRD_001193 C8  C9  SING N N 26  
PRD_001193 C8  C10 SING N N 27  
PRD_001193 C8  H14 SING N N 28  
PRD_001193 C9  O4  DOUB N N 29  
PRD_001193 C10 O5  SING N N 30  
PRD_001193 C10 H15 SING N N 31  
PRD_001193 C10 H16 SING N N 32  
PRD_001193 O5  H17 SING N N 33  
PRD_001193 N5  C11 SING N N 34  
PRD_001193 N5  H18 SING N N 35  
PRD_001193 C11 C12 SING N N 36  
PRD_001193 C11 C13 SING N N 37  
PRD_001193 C11 H19 SING N N 38  
PRD_001193 C12 O6  DOUB N N 39  
PRD_001193 C13 C14 SING N N 40  
PRD_001193 C13 H20 SING N N 41  
PRD_001193 C13 H21 SING N N 42  
PRD_001193 C14 C15 SING N N 43  
PRD_001193 C14 H22 SING N N 44  
PRD_001193 C14 H23 SING N N 45  
PRD_001193 C15 N6  SING N N 46  
PRD_001193 C15 H24 SING N N 47  
PRD_001193 C15 H25 SING N N 48  
PRD_001193 N6  C16 SING N N 49  
PRD_001193 N6  H26 SING N N 50  
PRD_001193 C16 N7  SING N N 51  
PRD_001193 C16 N8  DOUB N N 52  
PRD_001193 N7  H27 SING N N 53  
PRD_001193 N7  H28 SING N N 54  
PRD_001193 N8  H29 SING N N 55  
PRD_001193 N8  H30 SING N N 56  
PRD_001193 N9  C17 SING N N 57  
PRD_001193 N9  H31 SING N N 58  
PRD_001193 C17 C18 SING N N 59  
PRD_001193 C17 C19 SING N N 60  
PRD_001193 C17 H32 SING N N 61  
PRD_001193 C18 O7  DOUB N N 62  
PRD_001193 C19 C20 SING N N 63  
PRD_001193 C19 H33 SING N N 64  
PRD_001193 C19 H34 SING N N 65  
PRD_001193 C20 C21 DOUB Y N 66  
PRD_001193 C20 C22 SING Y N 67  
PRD_001193 C21 N10 SING Y N 68  
PRD_001193 C21 H35 SING N N 69  
PRD_001193 C22 C23 DOUB Y N 70  
PRD_001193 C22 C24 SING Y N 71  
PRD_001193 N10 C23 SING Y N 72  
PRD_001193 N10 H36 SING N N 73  
PRD_001193 C23 C25 SING Y N 74  
PRD_001193 C24 C26 DOUB Y N 75  
PRD_001193 C24 H37 SING N N 76  
PRD_001193 C25 C27 DOUB Y N 77  
PRD_001193 C25 H38 SING N N 78  
PRD_001193 C26 C27 SING Y N 79  
PRD_001193 C26 H39 SING N N 80  
PRD_001193 C27 H40 SING N N 81  
PRD_001193 N11 C28 SING N N 82  
PRD_001193 N11 C32 SING N N 83  
PRD_001193 C28 C29 SING N N 84  
PRD_001193 C28 C30 SING N N 85  
PRD_001193 C28 H41 SING N N 86  
PRD_001193 C29 O8  DOUB N N 87  
PRD_001193 C30 C31 SING N N 88  
PRD_001193 C30 H42 SING N N 89  
PRD_001193 C30 H43 SING N N 90  
PRD_001193 C31 C32 SING N N 91  
PRD_001193 C31 H44 SING N N 92  
PRD_001193 C31 H45 SING N N 93  
PRD_001193 C32 H46 SING N N 94  
PRD_001193 C32 H47 SING N N 95  
PRD_001193 N12 C33 SING N N 96  
PRD_001193 N12 H48 SING N N 97  
PRD_001193 C33 C34 SING N N 98  
PRD_001193 C33 C35 SING N N 99  
PRD_001193 C33 H49 SING N N 100 
PRD_001193 C34 O9  DOUB N N 101 
PRD_001193 C35 O10 SING N N 102 
PRD_001193 C35 C36 SING N N 103 
PRD_001193 C35 H50 SING N N 104 
PRD_001193 O10 H51 SING N N 105 
PRD_001193 C36 H52 SING N N 106 
PRD_001193 C36 H53 SING N N 107 
PRD_001193 C36 H54 SING N N 108 
PRD_001193 N13 C37 SING N N 109 
PRD_001193 N13 H55 SING N N 110 
PRD_001193 C37 C38 SING N N 111 
PRD_001193 C37 C39 SING N N 112 
PRD_001193 C37 H56 SING N N 113 
PRD_001193 C38 O11 DOUB N N 114 
PRD_001193 C39 O12 SING N N 115 
PRD_001193 C39 H57 SING N N 116 
PRD_001193 C39 H58 SING N N 117 
PRD_001193 O12 H59 SING N N 118 
PRD_001193 C40 N14 SING N N 119 
PRD_001193 C40 C41 SING N N 120 
PRD_001193 C40 C42 SING N N 121 
PRD_001193 C41 O13 DOUB N N 122 
PRD_001193 C43 C42 SING N N 123 
PRD_001193 C43 C44 SING N N 124 
PRD_001193 C44 C45 SING N N 125 
PRD_001193 C45 N15 SING N N 126 
PRD_001193 N15 C46 SING N N 127 
PRD_001193 C48 C49 DOUB Y N 128 
PRD_001193 C48 C47 SING Y N 129 
PRD_001193 C46 O14 DOUB N N 130 
PRD_001193 C46 C47 SING N N 131 
PRD_001193 C49 C50 SING Y N 132 
PRD_001193 C47 C52 DOUB Y N 133 
PRD_001193 C50 F1  SING N N 134 
PRD_001193 C50 C51 DOUB Y N 135 
PRD_001193 C52 C51 SING Y N 136 
PRD_001193 N14 H60 SING N N 137 
PRD_001193 C40 H61 SING N N 138 
PRD_001193 C42 H62 SING N N 139 
PRD_001193 C42 H63 SING N N 140 
PRD_001193 C43 H64 SING N N 141 
PRD_001193 C43 H65 SING N N 142 
PRD_001193 C44 H66 SING N N 143 
PRD_001193 C44 H67 SING N N 144 
PRD_001193 C45 H68 SING N N 145 
PRD_001193 C45 H69 SING N N 146 
PRD_001193 N15 H70 SING N N 147 
PRD_001193 C48 H71 SING N N 148 
PRD_001193 C49 H72 SING N N 149 
PRD_001193 C51 H73 SING N N 150 
PRD_001193 C52 H74 SING N N 151 
PRD_001193 N16 C53 SING N N 152 
PRD_001193 N16 H75 SING N N 153 
PRD_001193 C53 C54 SING N N 154 
PRD_001193 C53 C55 SING N N 155 
PRD_001193 C53 H76 SING N N 156 
PRD_001193 C54 O15 DOUB N N 157 
PRD_001193 C54 O16 SING N N 158 
PRD_001193 C55 C56 SING N N 159 
PRD_001193 C55 C57 SING N N 160 
PRD_001193 C55 H77 SING N N 161 
PRD_001193 C56 C58 SING N N 162 
PRD_001193 C56 H78 SING N N 163 
PRD_001193 C56 H79 SING N N 164 
PRD_001193 C57 H80 SING N N 165 
PRD_001193 C57 H81 SING N N 166 
PRD_001193 C57 H82 SING N N 167 
PRD_001193 C58 H83 SING N N 168 
PRD_001193 C58 H84 SING N N 169 
PRD_001193 C58 H85 SING N N 170 
PRD_001193 O16 H86 SING N N 171 
PRD_001193 C2  N2  SING N N 172 
PRD_001193 C5  N4  SING N N 173 
PRD_001193 C9  N5  SING N N 174 
PRD_001193 C12 N9  SING N N 175 
PRD_001193 C18 N11 SING N N 176 
PRD_001193 C29 N12 SING N N 177 
PRD_001193 C34 N13 SING N N 178 
PRD_001193 C38 N14 SING N N 179 
PRD_001193 C41 N16 SING N N 180 
# 
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 
PRD_001193 SMILES           ACDLabs              12.01 "O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)CC(=O)N)CO)CCCNC(=[NH2+])/N)Cc2c1ccccc1nc2)CCC3)C(O)C)CO)CCCCNC(=O)c4ccc(F)cc4)C(C)CC"                                                                                                                                                                                                                                                                                                                                                                                                   
PRD_001193 InChI            InChI                1.03  "InChI=1S/C58H85FN16O16/c1-5-29(2)45(57(90)91)73-50(83)37(14-8-9-21-64-48(81)32-17-19-34(59)20-18-32)67-53(86)42(28-77)72-55(88)46(31(4)78)74-54(87)43-16-11-23-75(43)56(89)40(24-33-26-66-36-13-7-6-12-35(33)36)70-49(82)38(15-10-22-65-58(62)63)68-52(85)41(27-76)71-51(84)39(25-44(61)79)69-47(80)30(3)60/h6-7,12-13,17-20,26,29-31,37-43,45-46,66,76-78H,5,8-11,14-16,21-25,27-28,60H2,1-4H3,(H2,61,79)(H,64,81)(H,67,86)(H,68,85)(H,69,80)(H,70,82)(H,71,84)(H,72,88)(H,73,83)(H,74,87)(H,90,91)(H4,62,63,65)/p+1/t29-,30?,31-,37-,38?,39?,40+,41?,42+,43+,45+,46-/m0/s1" 
PRD_001193 InChIKey         InChI                1.03  HMDGBEYHGFJWDR-NSZOGRDUSA-O                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                    
PRD_001193 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc(F)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[C@@H](C)O)C(O)=O"                                                                                                                                                                                                                                                                                                                                                                
PRD_001193 SMILES           CACTVS               3.385 "CC[CH](C)[CH](NC(=O)[CH](CCCCNC(=O)c1ccc(F)cc1)NC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH]2CCCN2C(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[CH](C)O)C(O)=O"                                                                                                                                                                                                                                                                                                                                                                           
PRD_001193 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1)F)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4c3cccc4)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)N"                                                                                                                                                                                                                                                                                                                                                
PRD_001193 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(cc1)F)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)N"                                                                                                                                                                                                                                                                                                                                                                                                   
# 
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 
PRD_001193 "SYSTEMATIC NAME" ACDLabs              12.01 "alanylasparaginylseryl-N~5~-[amino(iminio)methyl]ornithyl-L-tryptophyl-L-prolyl-L-threonyl-L-seryl-N~6~-(4-fluorobenzoyl)-L-lysyl-L-isoleucine"                                                                                                                                                                                                                                                                                                                                                                                                     
PRD_001193 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[[(4S)-4-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-[(4-fluorophenyl)carbonylamino]-1-[[(2S,3S)-3-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium" 
# 
