data_PRDCC_001086
# 
_chem_comp.id                                    PRD_001086 
_chem_comp.name                                  "Microviridin J" 
_chem_comp.formula                               "C80 H108 N19 O22" 
_chem_comp.formula_weight                        1687.828 
_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_001086 C1   C1   C 0 1 N N N 9.109  138.666 15.958 ? ? ? ACE 1  C    polymer 1 1 1   ? ? ? 
PRD_001086 O1   O1   O 0 1 N N N 9.288  137.574 16.339 ? ? ? ACE 1  O    polymer 1 1 2   ? ? ? 
PRD_001086 C2   C2   C 0 1 N N N 9.865  139.843 16.532 ? ? ? ACE 1  CH3  polymer 1 1 3   ? ? ? 
PRD_001086 N1   N1   N 0 1 N N N 8.214  138.937 15.024 ? ? ? ILE 2  N    polymer 1 1 4   ? ? ? 
PRD_001086 C3   C3   C 0 1 N N S 7.406  137.892 14.442 ? ? ? ILE 2  CA   polymer 1 1 5   ? ? ? 
PRD_001086 C4   C4   C 0 1 N N N 7.969  137.355 13.113 ? ? ? ILE 2  C    polymer 1 1 6   ? ? ? 
PRD_001086 O2   O2   O 0 1 N N N 7.425  136.475 12.586 ? ? ? ILE 2  O    polymer 1 1 7   ? ? ? 
PRD_001086 C5   C5   C 0 1 N N S 5.938  138.287 14.292 ? ? ? ILE 2  CB   polymer 1 1 8   ? ? ? 
PRD_001086 C6   C6   C 0 1 N N N 5.800  139.476 13.359 ? ? ? ILE 2  CG1  polymer 1 1 9   ? ? ? 
PRD_001086 C7   C7   C 0 1 N N N 5.357  138.645 15.652 ? ? ? ILE 2  CG2  polymer 1 1 10  ? ? ? 
PRD_001086 C8   C8   C 0 1 N N N 4.386  139.705 12.861 ? ? ? ILE 2  CD1  polymer 1 1 11  ? ? ? 
PRD_001086 N2   N2   N 0 1 N N N 9.067  137.909 12.651 ? ? ? SER 3  N    polymer 1 1 12  ? ? ? 
PRD_001086 C9   C9   C 0 1 N N S 9.568  137.595 11.345 ? ? ? SER 3  CA   polymer 1 1 13  ? ? ? 
PRD_001086 C10  C10  C 0 1 N N N 10.712 136.603 11.363 ? ? ? SER 3  C    polymer 1 1 14  ? ? ? 
PRD_001086 O3   O3   O 0 1 N N N 10.773 135.787 10.535 ? ? ? SER 3  O    polymer 1 1 15  ? ? ? 
PRD_001086 C11  C11  C 0 1 N N N 10.033 138.847 10.613 ? ? ? SER 3  CB   polymer 1 1 16  ? ? ? 
PRD_001086 O4   O4   O 0 1 N N N 9.040  139.844 10.549 ? ? ? SER 3  OG   polymer 1 1 17  ? ? ? 
PRD_001086 N3   N3   N 0 1 N N N 11.612 136.702 12.318 ? ? ? THR 4  N    polymer 1 1 18  ? ? ? 
PRD_001086 C12  C12  C 0 1 N N S 12.740 135.789 12.369 ? ? ? THR 4  CA   polymer 1 1 19  ? ? ? 
PRD_001086 C13  C13  C 0 1 N N N 12.304 134.371 12.614 ? ? ? THR 4  C    polymer 1 1 20  ? ? ? 
PRD_001086 O5   O5   O 0 1 N N N 11.255 134.081 13.212 ? ? ? THR 4  O    polymer 1 1 21  ? ? ? 
PRD_001086 C14  C14  C 0 1 N N R 13.781 136.264 13.387 ? ? ? THR 4  CB   polymer 1 1 22  ? ? ? 
PRD_001086 O6   O6   O 0 1 N N N 13.104 136.630 14.615 ? ? ? THR 4  OG1  polymer 1 1 23  ? ? ? 
PRD_001086 C15  C15  C 0 1 N N N 14.568 137.466 12.908 ? ? ? THR 4  CG2  polymer 1 1 24  ? ? ? 
PRD_001086 N4   N4   N 0 1 N N N 13.143 133.441 12.171 ? ? ? ARG 5  N    polymer 1 1 25  ? ? ? 
PRD_001086 C16  C16  C 0 1 N N S 12.821 132.028 12.138 ? ? ? ARG 5  CA   polymer 1 1 26  ? ? ? 
PRD_001086 C17  C17  C 0 1 N N N 13.530 131.123 13.140 ? ? ? ARG 5  C    polymer 1 1 27  ? ? ? 
PRD_001086 O7   O7   O 0 1 N N N 13.748 129.946 12.900 ? ? ? ARG 5  O    polymer 1 1 28  ? ? ? 
PRD_001086 C18  C18  C 0 1 N N N 12.931 131.549 10.667 ? ? ? ARG 5  CB   polymer 1 1 29  ? ? ? 
PRD_001086 C19  C19  C 0 1 N N N 11.734 132.070 9.859  ? ? ? ARG 5  CG   polymer 1 1 30  ? ? ? 
PRD_001086 C20  C20  C 0 1 N N N 11.826 131.871 8.344  ? ? ? ARG 5  CD   polymer 1 1 31  ? ? ? 
PRD_001086 N5   N5   N 0 1 N N N 10.614 132.369 7.734  ? ? ? ARG 5  NE   polymer 1 1 32  ? ? ? 
PRD_001086 C21  C21  C 0 1 N N N 10.270 132.193 6.454  ? ? ? ARG 5  CZ   polymer 1 1 33  ? ? ? 
PRD_001086 N6   N6   N 0 1 N N N 11.179 131.661 5.602  ? ? ? ARG 5  NH1  polymer 1 1 34  ? ? ? 
PRD_001086 N7   N7   N 1 1 N N N 9.115  132.591 6.011  ? ? ? ARG 5  NH2  polymer 1 1 35  ? ? ? 
PRD_001086 N8   N8   N 0 1 N N N 13.738 131.672 14.332 ? ? ? LYS 6  N    polymer 1 1 36  ? ? ? 
PRD_001086 C22  C22  C 0 1 N N S 14.202 130.876 15.478 ? ? ? LYS 6  CA   polymer 1 1 37  ? ? ? 
PRD_001086 C23  C23  C 0 1 N N N 13.060 130.149 16.121 ? ? ? LYS 6  C    polymer 1 1 38  ? ? ? 
PRD_001086 O8   O8   O 0 1 N N N 11.956 130.611 16.094 ? ? ? LYS 6  O    polymer 1 1 39  ? ? ? 
PRD_001086 C24  C24  C 0 1 N N N 14.911 131.848 16.439 ? ? ? LYS 6  CB   polymer 1 1 40  ? ? ? 
PRD_001086 C25  C25  C 0 1 N N N 15.429 131.264 17.740 ? ? ? LYS 6  CG   polymer 1 1 41  ? ? ? 
PRD_001086 C26  C26  C 0 1 N N N 16.459 132.119 18.417 ? ? ? LYS 6  CD   polymer 1 1 42  ? ? ? 
PRD_001086 C27  C27  C 0 1 N N N 15.986 133.492 18.802 ? ? ? LYS 6  CE   polymer 1 1 43  ? ? ? 
PRD_001086 N9   N9   N 1 1 N N N 14.942 133.478 19.870 ? ? ? LYS 6  NZ   polymer 1 1 44  ? ? ? 
PRD_001086 N10  N10  N 0 1 N N N 13.377 128.988 16.732 ? ? ? TYR 7  N    polymer 1 1 45  ? ? ? 
PRD_001086 C28  C28  C 0 1 N N S 12.391 128.291 17.533 ? ? ? TYR 7  CA   polymer 1 1 46  ? ? ? 
PRD_001086 C29  C29  C 0 1 N N N 12.533 128.730 19.025 ? ? ? TYR 7  C    polymer 1 1 47  ? ? ? 
PRD_001086 O9   O9   O 0 1 N N N 13.642 128.818 19.539 ? ? ? TYR 7  O    polymer 1 1 48  ? ? ? 
PRD_001086 C30  C30  C 0 1 N N N 12.608 126.763 17.466 ? ? ? TYR 7  CB   polymer 1 1 49  ? ? ? 
PRD_001086 C31  C31  C 0 1 Y N N 11.810 126.021 18.483 ? ? ? TYR 7  CG   polymer 1 1 50  ? ? ? 
PRD_001086 C32  C32  C 0 1 Y N N 12.272 125.764 19.760 ? ? ? TYR 7  CD1  polymer 1 1 51  ? ? ? 
PRD_001086 C33  C33  C 0 1 Y N N 10.557 125.553 18.207 ? ? ? TYR 7  CD2  polymer 1 1 52  ? ? ? 
PRD_001086 C34  C34  C 0 1 Y N N 11.476 125.122 20.729 ? ? ? TYR 7  CE1  polymer 1 1 53  ? ? ? 
PRD_001086 C35  C35  C 0 1 Y N N 9.764  124.908 19.133 ? ? ? TYR 7  CE2  polymer 1 1 54  ? ? ? 
PRD_001086 C36  C36  C 0 1 Y N N 10.258 124.714 20.404 ? ? ? TYR 7  CZ   polymer 1 1 55  ? ? ? 
PRD_001086 O10  O10  O 0 1 N N N 9.423  124.053 21.301 ? ? ? TYR 7  OH   polymer 1 1 56  ? ? ? 
PRD_001086 N11  N11  N 0 1 N N N 11.358 128.975 19.687 ? ? ? PRO 8  N    polymer 1 1 57  ? ? ? 
PRD_001086 C37  C37  C 0 1 N N S 9.980  128.887 19.165 ? ? ? PRO 8  CA   polymer 1 1 58  ? ? ? 
PRD_001086 C38  C38  C 0 1 N N N 9.593  130.088 18.311 ? ? ? PRO 8  C    polymer 1 1 59  ? ? ? 
PRD_001086 O11  O11  O 0 1 N N N 8.708  129.972 17.461 ? ? ? PRO 8  O    polymer 1 1 60  ? ? ? 
PRD_001086 C39  C39  C 0 1 N N N 9.112  128.790 20.437 ? ? ? PRO 8  CB   polymer 1 1 61  ? ? ? 
PRD_001086 C40  C40  C 0 1 N N N 9.939  129.443 21.481 ? ? ? PRO 8  CG   polymer 1 1 62  ? ? ? 
PRD_001086 C41  C41  C 0 1 N N N 11.384 129.185 21.159 ? ? ? PRO 8  CD   polymer 1 1 63  ? ? ? 
PRD_001086 N12  N12  N 0 1 N N N 10.211 131.209 18.589 ? ? ? SER 9  N    polymer 1 1 64  ? ? ? 
PRD_001086 C42  C42  C 0 1 N N S 10.046 132.454 17.859 ? ? ? SER 9  CA   polymer 1 1 65  ? ? ? 
PRD_001086 C43  C43  C 0 1 N N N 11.142 133.388 18.284 ? ? ? SER 9  C    polymer 1 1 66  ? ? ? 
PRD_001086 O12  O12  O 0 1 N N N 11.939 133.071 19.213 ? ? ? SER 9  O    polymer 1 1 67  ? ? ? 
PRD_001086 C44  C44  C 0 1 N N N 8.694  133.079 18.120 ? ? ? SER 9  CB   polymer 1 1 68  ? ? ? 
PRD_001086 O13  O13  O 0 1 N N N 8.606  133.367 19.536 ? ? ? SER 9  OG   polymer 1 1 69  ? ? ? 
PRD_001086 N13  N13  N 0 1 N N N 11.265 134.521 17.593 ? ? ? ASP 10 N    polymer 1 1 70  ? ? ? 
PRD_001086 C45  C45  C 0 1 N N S 12.183 135.554 17.992 ? ? ? ASP 10 CA   polymer 1 1 71  ? ? ? 
PRD_001086 C46  C46  C 0 1 N N N 11.615 136.332 19.210 ? ? ? ASP 10 C    polymer 1 1 72  ? ? ? 
PRD_001086 O14  O14  O 0 1 N N N 12.285 136.449 20.237 ? ? ? ASP 10 O    polymer 1 1 73  ? ? ? 
PRD_001086 C47  C47  C 0 1 N N N 12.416 136.527 16.831 ? ? ? ASP 10 CB   polymer 1 1 74  ? ? ? 
PRD_001086 C48  C48  C 0 1 N N N 13.080 135.860 15.650 ? ? ? ASP 10 CG   polymer 1 1 75  ? ? ? 
PRD_001086 O15  O15  O 0 1 N N N 13.551 134.753 15.640 ? ? ? ASP 10 OD1  polymer 1 1 76  ? ? ? 
PRD_001086 N14  N14  N 0 1 N N N 10.384 136.793 19.101 ? ? ? TRP 11 N    polymer 1 1 77  ? ? ? 
PRD_001086 C49  C49  C 0 1 N N S 9.743  137.598 20.150 ? ? ? TRP 11 CA   polymer 1 1 78  ? ? ? 
PRD_001086 C50  C50  C 0 1 N N N 9.695  136.838 21.466 ? ? ? TRP 11 C    polymer 1 1 79  ? ? ? 
PRD_001086 O16  O16  O 0 1 N N N 9.732  137.466 22.537 ? ? ? TRP 11 O    polymer 1 1 80  ? ? ? 
PRD_001086 C51  C51  C 0 1 N N N 8.360  138.047 19.732 ? ? ? TRP 11 CB   polymer 1 1 81  ? ? ? 
PRD_001086 C52  C52  C 0 1 Y N N 7.373  136.968 19.518 ? ? ? TRP 11 CG   polymer 1 1 82  ? ? ? 
PRD_001086 C53  C53  C 0 1 Y N N 7.075  136.333 18.348 ? ? ? TRP 11 CD1  polymer 1 1 83  ? ? ? 
PRD_001086 C54  C54  C 0 1 Y N N 6.506  136.394 20.511 ? ? ? TRP 11 CD2  polymer 1 1 84  ? ? ? 
PRD_001086 N15  N15  N 0 1 Y N N 6.095  135.407 18.550 ? ? ? TRP 11 NE1  polymer 1 1 85  ? ? ? 
PRD_001086 C55  C55  C 0 1 Y N N 5.716  135.430 19.869 ? ? ? TRP 11 CE2  polymer 1 1 86  ? ? ? 
PRD_001086 C56  C56  C 0 1 Y N N 6.319  136.613 21.880 ? ? ? TRP 11 CE3  polymer 1 1 87  ? ? ? 
PRD_001086 C57  C57  C 0 1 Y N N 4.784  134.653 20.554 ? ? ? TRP 11 CZ2  polymer 1 1 88  ? ? ? 
PRD_001086 C58  C58  C 0 1 Y N N 5.396  135.842 22.546 ? ? ? TRP 11 CZ3  polymer 1 1 89  ? ? ? 
PRD_001086 C59  C59  C 0 1 Y N N 4.630  134.891 21.886 ? ? ? TRP 11 CH2  polymer 1 1 90  ? ? ? 
PRD_001086 N16  N16  N 0 1 N N N 9.573  135.521 21.408 ? ? ? GLU 12 N    polymer 1 1 91  ? ? ? 
PRD_001086 C60  C60  C 0 1 N N S 9.480  134.743 22.642 ? ? ? GLU 12 CA   polymer 1 1 92  ? ? ? 
PRD_001086 C61  C61  C 0 1 N N N 10.727 134.916 23.517 ? ? ? GLU 12 C    polymer 1 1 93  ? ? ? 
PRD_001086 O17  O17  O 0 1 N N N 10.619 134.757 24.735 ? ? ? GLU 12 O    polymer 1 1 94  ? ? ? 
PRD_001086 C62  C62  C 0 1 N N N 9.198  133.277 22.315 ? ? ? GLU 12 CB   polymer 1 1 95  ? ? ? 
PRD_001086 C63  C63  C 0 1 N N N 7.824  132.953 21.747 ? ? ? GLU 12 CG   polymer 1 1 96  ? ? ? 
PRD_001086 C64  C64  C 0 1 N N N 7.811  132.645 20.277 ? ? ? GLU 12 CD   polymer 1 1 97  ? ? ? 
PRD_001086 O18  O18  O 0 1 N N N 7.051  131.808 19.829 ? ? ? GLU 12 OE2  polymer 1 1 98  ? ? ? 
PRD_001086 N17  N17  N 0 1 N N N 11.869 135.266 22.961 ? ? ? GLU 13 N    polymer 1 1 99  ? ? ? 
PRD_001086 C65  C65  C 0 1 N N S 13.129 135.371 23.700 ? ? ? GLU 13 CA   polymer 1 1 100 ? ? ? 
PRD_001086 C66  C66  C 0 1 N N N 13.372 136.748 24.315 ? ? ? GLU 13 C    polymer 1 1 101 ? ? ? 
PRD_001086 O19  O19  O 0 1 N N N 14.375 136.958 25.027 ? ? ? GLU 13 O    polymer 1 1 102 ? ? ? 
PRD_001086 C67  C67  C 0 1 N N N 14.292 135.071 22.767 ? ? ? GLU 13 CB   polymer 1 1 103 ? ? ? 
PRD_001086 C68  C68  C 0 1 N N N 14.252 133.695 22.166 ? ? ? GLU 13 CG   polymer 1 1 104 ? ? ? 
PRD_001086 C69  C69  C 0 1 N N N 15.353 133.507 21.199 ? ? ? GLU 13 CD   polymer 1 1 105 ? ? ? 
PRD_001086 O20  O20  O 0 1 N N N 16.535 133.590 21.493 ? ? ? GLU 13 OE1  polymer 1 1 106 ? ? ? 
PRD_001086 N18  N18  N 0 1 N N N 12.519 137.700 24.022 ? ? ? TRP 14 N    polymer 1 1 107 ? ? ? 
PRD_001086 C70  C70  C 0 1 N N S 12.728 139.046 24.575 ? ? ? TRP 14 CA   polymer 1 1 108 ? ? ? 
PRD_001086 C71  C71  C 0 1 N N N 12.413 139.195 26.077 ? ? ? TRP 14 C    polymer 1 1 109 ? ? ? 
PRD_001086 O21  O21  O 0 1 N N N 12.840 140.193 26.710 ? ? ? TRP 14 O    polymer 1 1 110 ? ? ? 
PRD_001086 C72  C72  C 0 1 N N N 11.890 140.026 23.771 ? ? ? TRP 14 CB   polymer 1 1 111 ? ? ? 
PRD_001086 C73  C73  C 0 1 Y N N 12.230 140.133 22.275 ? ? ? TRP 14 CG   polymer 1 1 112 ? ? ? 
PRD_001086 C74  C74  C 0 1 Y N N 13.291 139.549 21.605 ? ? ? TRP 14 CD1  polymer 1 1 113 ? ? ? 
PRD_001086 C75  C75  C 0 1 Y N N 11.496 140.844 21.291 ? ? ? TRP 14 CD2  polymer 1 1 114 ? ? ? 
PRD_001086 N19  N19  N 0 1 Y N N 13.239 139.888 20.263 ? ? ? TRP 14 NE1  polymer 1 1 115 ? ? ? 
PRD_001086 C76  C76  C 0 1 Y N N 12.161 140.696 20.062 ? ? ? TRP 14 CE2  polymer 1 1 116 ? ? ? 
PRD_001086 C77  C77  C 0 1 Y N N 10.335 141.628 21.345 ? ? ? TRP 14 CE3  polymer 1 1 117 ? ? ? 
PRD_001086 C78  C78  C 0 1 Y N N 11.692 141.281 18.899 ? ? ? TRP 14 CZ2  polymer 1 1 118 ? ? ? 
PRD_001086 C79  C79  C 0 1 Y N N 9.876  142.224 20.199 ? ? ? TRP 14 CZ3  polymer 1 1 119 ? ? ? 
PRD_001086 C80  C80  C 0 1 Y N N 10.549 142.052 18.991 ? ? ? TRP 14 CH2  polymer 1 1 120 ? ? ? 
PRD_001086 O22  O22  O 0 1 N Y N 11.704 138.386 26.648 ? ? ? TRP 14 OXT  polymer 1 1 121 ? ? ? 
PRD_001086 H1   H1   H 0 1 N N N 10.556 139.491 17.312 ? ? ? ACE 1  H1   polymer 1 1 122 ? ? ? 
PRD_001086 H2   H2   H 0 1 N N N 10.436 140.337 15.732 ? ? ? ACE 1  H2   polymer 1 1 123 ? ? ? 
PRD_001086 H3   H3   H 0 1 N N N 9.153  140.558 16.969 ? ? ? ACE 1  H3   polymer 1 1 124 ? ? ? 
PRD_001086 H4   H4   H 0 1 N N N 8.095  139.881 14.716 ? ? ? ILE 2  H    polymer 1 1 125 ? ? ? 
PRD_001086 H5   H5   H 0 1 N N N 7.423  137.044 15.142 ? ? ? ILE 2  HA   polymer 1 1 126 ? ? ? 
PRD_001086 H6   H6   H 0 1 N N N 5.379  137.436 13.876 ? ? ? ILE 2  HB   polymer 1 1 127 ? ? ? 
PRD_001086 H7   H7   H 0 0 N N N 6.128  140.378 13.896 ? ? ? ILE 2  HG12 polymer 1 1 128 ? ? ? 
PRD_001086 H8   H8   H 0 0 N N N 6.451  139.310 12.488 ? ? ? ILE 2  HG13 polymer 1 1 129 ? ? ? 
PRD_001086 H9   H9   H 0 0 N N N 4.300  138.928 15.537 ? ? ? ILE 2  HG21 polymer 1 1 130 ? ? ? 
PRD_001086 H10  H10  H 0 0 N N N 5.433  137.777 16.323 ? ? ? ILE 2  HG22 polymer 1 1 131 ? ? ? 
PRD_001086 H11  H11  H 0 0 N N N 5.918  139.489 16.080 ? ? ? ILE 2  HG23 polymer 1 1 132 ? ? ? 
PRD_001086 H12  H12  H 0 0 N N N 4.369  140.580 12.194 ? ? ? ILE 2  HD11 polymer 1 1 133 ? ? ? 
PRD_001086 H13  H13  H 0 0 N N N 4.043  138.817 12.310 ? ? ? ILE 2  HD12 polymer 1 1 134 ? ? ? 
PRD_001086 H14  H14  H 0 0 N N N 3.720  139.884 13.718 ? ? ? ILE 2  HD13 polymer 1 1 135 ? ? ? 
PRD_001086 H15  H15  H 0 1 N N N 9.563  138.563 13.222 ? ? ? SER 3  H    polymer 1 1 136 ? ? ? 
PRD_001086 H16  H16  H 0 1 N N N 8.753  137.151 10.754 ? ? ? SER 3  HA   polymer 1 1 137 ? ? ? 
PRD_001086 H17  H17  H 0 1 N N N 10.908 139.256 11.139 ? ? ? SER 3  HB2  polymer 1 1 138 ? ? ? 
PRD_001086 H18  H18  H 0 1 N N N 10.318 138.569 9.588  ? ? ? SER 3  HB3  polymer 1 1 139 ? ? ? 
PRD_001086 H19  H19  H 0 1 N N N 9.379  140.600 10.085 ? ? ? SER 3  HG   polymer 1 1 140 ? ? ? 
PRD_001086 H20  H20  H 0 1 N N N 11.518 137.413 13.015 ? ? ? THR 4  H    polymer 1 1 141 ? ? ? 
PRD_001086 H21  H21  H 0 1 N N N 13.229 135.809 11.384 ? ? ? THR 4  HA   polymer 1 1 142 ? ? ? 
PRD_001086 H22  H22  H 0 1 N N N 14.481 135.438 13.583 ? ? ? THR 4  HB   polymer 1 1 143 ? ? ? 
PRD_001086 H23  H23  H 0 0 N N N 15.296 137.759 13.679 ? ? ? THR 4  HG21 polymer 1 1 144 ? ? ? 
PRD_001086 H24  H24  H 0 0 N N N 15.100 137.210 11.980 ? ? ? THR 4  HG22 polymer 1 1 145 ? ? ? 
PRD_001086 H25  H25  H 0 0 N N N 13.880 138.303 12.717 ? ? ? THR 4  HG23 polymer 1 1 146 ? ? ? 
PRD_001086 H26  H26  H 0 1 N N N 14.042 133.730 11.844 ? ? ? ARG 5  H    polymer 1 1 147 ? ? ? 
PRD_001086 H27  H27  H 0 1 N N N 11.752 131.952 12.384 ? ? ? ARG 5  HA   polymer 1 1 148 ? ? ? 
PRD_001086 H28  H28  H 0 1 N N N 13.863 131.933 10.227 ? ? ? ARG 5  HB2  polymer 1 1 149 ? ? ? 
PRD_001086 H29  H29  H 0 1 N N N 12.938 130.449 10.641 ? ? ? ARG 5  HB3  polymer 1 1 150 ? ? ? 
PRD_001086 H30  H30  H 0 1 N N N 10.832 131.550 10.215 ? ? ? ARG 5  HG2  polymer 1 1 151 ? ? ? 
PRD_001086 H31  H31  H 0 1 N N N 11.637 133.148 10.054 ? ? ? ARG 5  HG3  polymer 1 1 152 ? ? ? 
PRD_001086 H32  H32  H 0 1 N N N 12.692 132.424 7.951  ? ? ? ARG 5  HD2  polymer 1 1 153 ? ? ? 
PRD_001086 H33  H33  H 0 1 N N N 11.941 130.801 8.118  ? ? ? ARG 5  HD3  polymer 1 1 154 ? ? ? 
PRD_001086 H34  H34  H 0 1 N N N 9.984  132.885 8.314  ? ? ? ARG 5  HE   polymer 1 1 155 ? ? ? 
PRD_001086 H35  H35  H 0 0 N N N 10.962 131.574 4.630  ? ? ? ARG 5  HH11 polymer 1 1 156 ? ? ? 
PRD_001086 H36  H36  H 0 0 N N N 12.067 131.355 5.945  ? ? ? ARG 5  HH12 polymer 1 1 157 ? ? ? 
PRD_001086 H37  H37  H 0 0 N N N 8.896  132.505 5.039  ? ? ? ARG 5  HH21 polymer 1 1 158 ? ? ? 
PRD_001086 H38  H38  H 0 0 N N N 8.446  132.983 6.642  ? ? ? ARG 5  HH22 polymer 1 1 159 ? ? ? 
PRD_001086 H39  H39  H 0 1 N N N 13.575 132.651 14.453 ? ? ? LYS 6  H    polymer 1 1 160 ? ? ? 
PRD_001086 H40  H40  H 0 1 N N N 14.939 130.138 15.129 ? ? ? LYS 6  HA   polymer 1 1 161 ? ? ? 
PRD_001086 H41  H41  H 0 1 N N N 15.769 132.280 15.903 ? ? ? LYS 6  HB2  polymer 1 1 162 ? ? ? 
PRD_001086 H42  H42  H 0 1 N N N 14.197 132.646 16.693 ? ? ? LYS 6  HB3  polymer 1 1 163 ? ? ? 
PRD_001086 H43  H43  H 0 1 N N N 14.579 131.136 18.426 ? ? ? LYS 6  HG2  polymer 1 1 164 ? ? ? 
PRD_001086 H44  H44  H 0 1 N N N 15.878 130.283 17.526 ? ? ? LYS 6  HG3  polymer 1 1 165 ? ? ? 
PRD_001086 H45  H45  H 0 1 N N N 16.786 131.601 19.331 ? ? ? LYS 6  HD2  polymer 1 1 166 ? ? ? 
PRD_001086 H46  H46  H 0 1 N N N 17.313 132.231 17.733 ? ? ? LYS 6  HD3  polymer 1 1 167 ? ? ? 
PRD_001086 H47  H47  H 0 1 N N N 16.849 134.070 19.165 ? ? ? LYS 6  HE2  polymer 1 1 168 ? ? ? 
PRD_001086 H48  H48  H 0 1 N N N 15.567 133.980 17.910 ? ? ? LYS 6  HE3  polymer 1 1 169 ? ? ? 
PRD_001086 H49  H49  H 0 1 N N N 14.359 134.277 19.724 ? ? ? LYS 6  HZ2  polymer 1 1 170 ? ? ? 
PRD_001086 H50  H50  H 0 1 N N N 14.403 132.645 19.746 ? ? ? LYS 6  HZ3  polymer 1 1 171 ? ? ? 
PRD_001086 H51  H51  H 0 1 N N N 14.296 128.607 16.631 ? ? ? TYR 7  H    polymer 1 1 172 ? ? ? 
PRD_001086 H52  H52  H 0 1 N N N 11.375 128.528 17.185 ? ? ? TYR 7  HA   polymer 1 1 173 ? ? ? 
PRD_001086 H53  H53  H 0 1 N N N 12.317 126.410 16.465 ? ? ? TYR 7  HB2  polymer 1 1 174 ? ? ? 
PRD_001086 H54  H54  H 0 1 N N N 13.674 126.552 17.634 ? ? ? TYR 7  HB3  polymer 1 1 175 ? ? ? 
PRD_001086 H55  H55  H 0 1 N N N 13.275 126.065 20.023 ? ? ? TYR 7  HD1  polymer 1 1 176 ? ? ? 
PRD_001086 H56  H56  H 0 1 N N N 10.166 125.696 17.210 ? ? ? TYR 7  HD2  polymer 1 1 177 ? ? ? 
PRD_001086 H57  H57  H 0 1 N N N 11.855 124.964 21.728 ? ? ? TYR 7  HE1  polymer 1 1 178 ? ? ? 
PRD_001086 H58  H58  H 0 1 N N N 8.776  124.562 18.867 ? ? ? TYR 7  HE2  polymer 1 1 179 ? ? ? 
PRD_001086 H59  H59  H 0 1 N N N 8.599  123.847 20.875 ? ? ? TYR 7  HH   polymer 1 1 180 ? ? ? 
PRD_001086 H60  H60  H 0 1 N N N 9.859  127.966 18.575 ? ? ? PRO 8  HA   polymer 1 1 181 ? ? ? 
PRD_001086 H61  H61  H 0 1 N N N 8.159  129.322 20.302 ? ? ? PRO 8  HB2  polymer 1 1 182 ? ? ? 
PRD_001086 H62  H62  H 0 1 N N N 8.912  127.740 20.696 ? ? ? PRO 8  HB3  polymer 1 1 183 ? ? ? 
PRD_001086 H63  H63  H 0 1 N N N 9.746  130.526 21.487 ? ? ? PRO 8  HG2  polymer 1 1 184 ? ? ? 
PRD_001086 H64  H64  H 0 1 N N N 9.696  129.022 22.468 ? ? ? PRO 8  HG3  polymer 1 1 185 ? ? ? 
PRD_001086 H65  H65  H 0 1 N N N 11.753 128.290 21.681 ? ? ? PRO 8  HD2  polymer 1 1 186 ? ? ? 
PRD_001086 H66  H66  H 0 1 N N N 12.010 130.049 21.425 ? ? ? PRO 8  HD3  polymer 1 1 187 ? ? ? 
PRD_001086 H67  H67  H 0 1 N N N 10.845 131.208 19.363 ? ? ? SER 9  H    polymer 1 1 188 ? ? ? 
PRD_001086 H68  H68  H 0 1 N N N 10.143 132.262 16.780 ? ? ? SER 9  HA   polymer 1 1 189 ? ? ? 
PRD_001086 H69  H69  H 0 1 N N N 8.594  134.009 17.542 ? ? ? SER 9  HB2  polymer 1 1 190 ? ? ? 
PRD_001086 H70  H70  H 0 1 N N N 7.896  132.380 17.830 ? ? ? SER 9  HB3  polymer 1 1 191 ? ? ? 
PRD_001086 H71  H71  H 0 1 N N N 10.705 134.656 16.776 ? ? ? ASP 10 H    polymer 1 1 192 ? ? ? 
PRD_001086 H72  H72  H 0 1 N N N 13.147 135.110 18.280 ? ? ? ASP 10 HA   polymer 1 1 193 ? ? ? 
PRD_001086 H73  H73  H 0 1 N N N 11.446 136.933 16.509 ? ? ? ASP 10 HB2  polymer 1 1 194 ? ? ? 
PRD_001086 H74  H74  H 0 1 N N N 13.059 137.348 17.181 ? ? ? ASP 10 HB3  polymer 1 1 195 ? ? ? 
PRD_001086 H75  H75  H 0 1 N N N 9.866  136.586 18.271 ? ? ? TRP 11 H    polymer 1 1 196 ? ? ? 
PRD_001086 H76  H76  H 0 1 N N N 10.352 138.500 20.310 ? ? ? TRP 11 HA   polymer 1 1 197 ? ? ? 
PRD_001086 H77  H77  H 0 1 N N N 7.969  138.712 20.516 ? ? ? TRP 11 HB2  polymer 1 1 198 ? ? ? 
PRD_001086 H78  H78  H 0 1 N N N 8.457  138.608 18.791 ? ? ? TRP 11 HB3  polymer 1 1 199 ? ? ? 
PRD_001086 H79  H79  H 0 1 N N N 7.548  136.535 17.398 ? ? ? TRP 11 HD1  polymer 1 1 200 ? ? ? 
PRD_001086 H80  H80  H 0 1 N N N 5.713  134.806 17.848 ? ? ? TRP 11 HE1  polymer 1 1 201 ? ? ? 
PRD_001086 H81  H81  H 0 1 N N N 6.886  137.370 22.401 ? ? ? TRP 11 HE3  polymer 1 1 202 ? ? ? 
PRD_001086 H82  H82  H 0 1 N N N 4.207  133.893 20.049 ? ? ? TRP 11 HZ2  polymer 1 1 203 ? ? ? 
PRD_001086 H83  H83  H 0 1 N N N 5.264  135.980 23.609 ? ? ? TRP 11 HZ3  polymer 1 1 204 ? ? ? 
PRD_001086 H84  H84  H 0 1 N N N 3.895  134.327 22.441 ? ? ? TRP 11 HH2  polymer 1 1 205 ? ? ? 
PRD_001086 H85  H85  H 0 1 N N N 9.545  135.059 20.521 ? ? ? GLU 12 H    polymer 1 1 206 ? ? ? 
PRD_001086 H86  H86  H 0 1 N N N 8.623  135.120 23.219 ? ? ? GLU 12 HA   polymer 1 1 207 ? ? ? 
PRD_001086 H87  H87  H 0 1 N N N 9.948  132.950 21.580 ? ? ? GLU 12 HB2  polymer 1 1 208 ? ? ? 
PRD_001086 H88  H88  H 0 1 N N N 9.319  132.700 23.243 ? ? ? GLU 12 HB3  polymer 1 1 209 ? ? ? 
PRD_001086 H89  H89  H 0 1 N N N 7.428  132.078 22.284 ? ? ? GLU 12 HG2  polymer 1 1 210 ? ? ? 
PRD_001086 H90  H90  H 0 1 N N N 7.168  133.818 21.922 ? ? ? GLU 12 HG3  polymer 1 1 211 ? ? ? 
PRD_001086 H91  H91  H 0 1 N N N 7.137  131.776 18.883 ? ? ? GLU 12 HE2  polymer 1 1 212 ? ? ? 
PRD_001086 H92  H92  H 0 1 N N N 11.876 135.471 21.982 ? ? ? GLU 13 H    polymer 1 1 213 ? ? ? 
PRD_001086 H93  H93  H 0 1 N N N 13.134 134.626 24.510 ? ? ? GLU 13 HA   polymer 1 1 214 ? ? ? 
PRD_001086 H94  H94  H 0 1 N N N 14.278 135.806 21.949 ? ? ? GLU 13 HB2  polymer 1 1 215 ? ? ? 
PRD_001086 H95  H95  H 0 1 N N N 15.228 135.173 23.336 ? ? ? GLU 13 HB3  polymer 1 1 216 ? ? ? 
PRD_001086 H96  H96  H 0 1 N N N 14.347 132.949 22.969 ? ? ? GLU 13 HG2  polymer 1 1 217 ? ? ? 
PRD_001086 H97  H97  H 0 1 N N N 13.291 133.556 21.649 ? ? ? GLU 13 HG3  polymer 1 1 218 ? ? ? 
PRD_001086 H98  H98  H 0 1 N N N 11.736 137.513 23.429 ? ? ? TRP 14 H    polymer 1 1 219 ? ? ? 
PRD_001086 H99  H99  H 0 1 N N N 13.785 139.316 24.433 ? ? ? TRP 14 HA   polymer 1 1 220 ? ? ? 
PRD_001086 H100 H100 H 0 1 N N N 10.837 139.718 23.856 ? ? ? TRP 14 HB2  polymer 1 1 221 ? ? ? 
PRD_001086 H101 H101 H 0 1 N N N 12.017 141.023 24.217 ? ? ? TRP 14 HB3  polymer 1 1 222 ? ? ? 
PRD_001086 H102 H102 H 0 1 N N N 14.045 138.924 22.060 ? ? ? TRP 14 HD1  polymer 1 1 223 ? ? ? 
PRD_001086 H103 H103 H 0 1 N N N 13.884 139.590 19.560 ? ? ? TRP 14 HE1  polymer 1 1 224 ? ? ? 
PRD_001086 H104 H104 H 0 1 N N N 9.808  141.761 22.279 ? ? ? TRP 14 HE3  polymer 1 1 225 ? ? ? 
PRD_001086 H105 H105 H 0 1 N N N 12.200 141.140 17.956 ? ? ? TRP 14 HZ2  polymer 1 1 226 ? ? ? 
PRD_001086 H106 H106 H 0 1 N N N 8.984  142.833 20.233 ? ? ? TRP 14 HZ3  polymer 1 1 227 ? ? ? 
PRD_001086 H107 H107 H 0 1 N N N 10.167 142.534 18.103 ? ? ? TRP 14 HH2  polymer 1 1 228 ? ? ? 
PRD_001086 H108 H108 H 0 1 N Y N 11.576 138.657 27.549 ? ? ? TRP 14 HXT  polymer 1 1 229 ? ? ? 
# 
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_001086 C1  O1   DOUB N N 1   
PRD_001086 C1  C2   SING N N 2   
PRD_001086 C2  H1   SING N N 3   
PRD_001086 C2  H2   SING N N 4   
PRD_001086 C2  H3   SING N N 5   
PRD_001086 N1  C3   SING N N 6   
PRD_001086 N1  H4   SING N N 7   
PRD_001086 C3  C4   SING N N 8   
PRD_001086 C3  C5   SING N N 9   
PRD_001086 C3  H5   SING N N 10  
PRD_001086 C4  O2   DOUB N N 11  
PRD_001086 C5  C6   SING N N 12  
PRD_001086 C5  C7   SING N N 13  
PRD_001086 C5  H6   SING N N 14  
PRD_001086 C6  C8   SING N N 15  
PRD_001086 C6  H7   SING N N 16  
PRD_001086 C6  H8   SING N N 17  
PRD_001086 C7  H9   SING N N 18  
PRD_001086 C7  H10  SING N N 19  
PRD_001086 C7  H11  SING N N 20  
PRD_001086 C8  H12  SING N N 21  
PRD_001086 C8  H13  SING N N 22  
PRD_001086 C8  H14  SING N N 23  
PRD_001086 N2  C9   SING N N 24  
PRD_001086 N2  H15  SING N N 25  
PRD_001086 C9  C10  SING N N 26  
PRD_001086 C9  C11  SING N N 27  
PRD_001086 C9  H16  SING N N 28  
PRD_001086 C10 O3   DOUB N N 29  
PRD_001086 C11 O4   SING N N 30  
PRD_001086 C11 H17  SING N N 31  
PRD_001086 C11 H18  SING N N 32  
PRD_001086 O4  H19  SING N N 33  
PRD_001086 N3  C12  SING N N 34  
PRD_001086 N3  H20  SING N N 35  
PRD_001086 C12 C13  SING N N 36  
PRD_001086 C12 C14  SING N N 37  
PRD_001086 C12 H21  SING N N 38  
PRD_001086 C13 O5   DOUB N N 39  
PRD_001086 C14 O6   SING N N 40  
PRD_001086 C14 C15  SING N N 41  
PRD_001086 C14 H22  SING N N 42  
PRD_001086 C15 H23  SING N N 43  
PRD_001086 C15 H24  SING N N 44  
PRD_001086 C15 H25  SING N N 45  
PRD_001086 N4  C16  SING N N 46  
PRD_001086 N4  H26  SING N N 47  
PRD_001086 C16 C17  SING N N 48  
PRD_001086 C16 C18  SING N N 49  
PRD_001086 C16 H27  SING N N 50  
PRD_001086 C17 O7   DOUB N N 51  
PRD_001086 C18 C19  SING N N 52  
PRD_001086 C18 H28  SING N N 53  
PRD_001086 C18 H29  SING N N 54  
PRD_001086 C19 C20  SING N N 55  
PRD_001086 C19 H30  SING N N 56  
PRD_001086 C19 H31  SING N N 57  
PRD_001086 C20 N5   SING N N 58  
PRD_001086 C20 H32  SING N N 59  
PRD_001086 C20 H33  SING N N 60  
PRD_001086 N5  C21  SING N N 61  
PRD_001086 N5  H34  SING N N 62  
PRD_001086 C21 N6   SING N N 63  
PRD_001086 C21 N7   DOUB N N 64  
PRD_001086 N6  H35  SING N N 65  
PRD_001086 N6  H36  SING N N 66  
PRD_001086 N7  H37  SING N N 67  
PRD_001086 N7  H38  SING N N 68  
PRD_001086 N8  C22  SING N N 69  
PRD_001086 N8  H39  SING N N 70  
PRD_001086 C22 C23  SING N N 71  
PRD_001086 C22 C24  SING N N 72  
PRD_001086 C22 H40  SING N N 73  
PRD_001086 C23 O8   DOUB N N 74  
PRD_001086 C24 C25  SING N N 75  
PRD_001086 C24 H41  SING N N 76  
PRD_001086 C24 H42  SING N N 77  
PRD_001086 C25 C26  SING N N 78  
PRD_001086 C25 H43  SING N N 79  
PRD_001086 C25 H44  SING N N 80  
PRD_001086 C26 C27  SING N N 81  
PRD_001086 C26 H45  SING N N 82  
PRD_001086 C26 H46  SING N N 83  
PRD_001086 C27 N9   SING N N 84  
PRD_001086 C27 H47  SING N N 85  
PRD_001086 C27 H48  SING N N 86  
PRD_001086 N9  H49  SING N N 87  
PRD_001086 N9  H50  SING N N 88  
PRD_001086 N10 C28  SING N N 89  
PRD_001086 N10 H51  SING N N 90  
PRD_001086 C28 C29  SING N N 91  
PRD_001086 C28 C30  SING N N 92  
PRD_001086 C28 H52  SING N N 93  
PRD_001086 C29 O9   DOUB N N 94  
PRD_001086 C30 C31  SING N N 95  
PRD_001086 C30 H53  SING N N 96  
PRD_001086 C30 H54  SING N N 97  
PRD_001086 C31 C32  DOUB Y N 98  
PRD_001086 C31 C33  SING Y N 99  
PRD_001086 C32 C34  SING Y N 100 
PRD_001086 C32 H55  SING N N 101 
PRD_001086 C33 C35  DOUB Y N 102 
PRD_001086 C33 H56  SING N N 103 
PRD_001086 C34 C36  DOUB Y N 104 
PRD_001086 C34 H57  SING N N 105 
PRD_001086 C35 C36  SING Y N 106 
PRD_001086 C35 H58  SING N N 107 
PRD_001086 C36 O10  SING N N 108 
PRD_001086 O10 H59  SING N N 109 
PRD_001086 N11 C37  SING N N 110 
PRD_001086 N11 C41  SING N N 111 
PRD_001086 C37 C38  SING N N 112 
PRD_001086 C37 C39  SING N N 113 
PRD_001086 C37 H60  SING N N 114 
PRD_001086 C38 O11  DOUB N N 115 
PRD_001086 C39 C40  SING N N 116 
PRD_001086 C39 H61  SING N N 117 
PRD_001086 C39 H62  SING N N 118 
PRD_001086 C40 C41  SING N N 119 
PRD_001086 C40 H63  SING N N 120 
PRD_001086 C40 H64  SING N N 121 
PRD_001086 C41 H65  SING N N 122 
PRD_001086 C41 H66  SING N N 123 
PRD_001086 N12 C42  SING N N 124 
PRD_001086 N12 H67  SING N N 125 
PRD_001086 C42 C43  SING N N 126 
PRD_001086 C42 C44  SING N N 127 
PRD_001086 C42 H68  SING N N 128 
PRD_001086 C43 O12  DOUB N N 129 
PRD_001086 C44 O13  SING N N 130 
PRD_001086 C44 H69  SING N N 131 
PRD_001086 C44 H70  SING N N 132 
PRD_001086 N13 C45  SING N N 133 
PRD_001086 N13 H71  SING N N 134 
PRD_001086 C45 C46  SING N N 135 
PRD_001086 C45 C47  SING N N 136 
PRD_001086 C45 H72  SING N N 137 
PRD_001086 C46 O14  DOUB N N 138 
PRD_001086 C47 C48  SING N N 139 
PRD_001086 C47 H73  SING N N 140 
PRD_001086 C47 H74  SING N N 141 
PRD_001086 C48 O15  DOUB N N 142 
PRD_001086 N14 C49  SING N N 143 
PRD_001086 N14 H75  SING N N 144 
PRD_001086 C49 C50  SING N N 145 
PRD_001086 C49 C51  SING N N 146 
PRD_001086 C49 H76  SING N N 147 
PRD_001086 C50 O16  DOUB N N 148 
PRD_001086 C51 C52  SING N N 149 
PRD_001086 C51 H77  SING N N 150 
PRD_001086 C51 H78  SING N N 151 
PRD_001086 C52 C53  DOUB Y N 152 
PRD_001086 C52 C54  SING Y N 153 
PRD_001086 C53 N15  SING Y N 154 
PRD_001086 C53 H79  SING N N 155 
PRD_001086 C54 C55  DOUB Y N 156 
PRD_001086 C54 C56  SING Y N 157 
PRD_001086 N15 C55  SING Y N 158 
PRD_001086 N15 H80  SING N N 159 
PRD_001086 C55 C57  SING Y N 160 
PRD_001086 C56 C58  DOUB Y N 161 
PRD_001086 C56 H81  SING N N 162 
PRD_001086 C57 C59  DOUB Y N 163 
PRD_001086 C57 H82  SING N N 164 
PRD_001086 C58 C59  SING Y N 165 
PRD_001086 C58 H83  SING N N 166 
PRD_001086 C59 H84  SING N N 167 
PRD_001086 N16 C60  SING N N 168 
PRD_001086 N16 H85  SING N N 169 
PRD_001086 C60 C61  SING N N 170 
PRD_001086 C60 C62  SING N N 171 
PRD_001086 C60 H86  SING N N 172 
PRD_001086 C61 O17  DOUB N N 173 
PRD_001086 C62 C63  SING N N 174 
PRD_001086 C62 H87  SING N N 175 
PRD_001086 C62 H88  SING N N 176 
PRD_001086 C63 C64  SING N N 177 
PRD_001086 C63 H89  SING N N 178 
PRD_001086 C63 H90  SING N N 179 
PRD_001086 C64 O18  SING N N 180 
PRD_001086 O18 H91  SING N N 181 
PRD_001086 N17 C65  SING N N 182 
PRD_001086 N17 H92  SING N N 183 
PRD_001086 C65 C66  SING N N 184 
PRD_001086 C65 C67  SING N N 185 
PRD_001086 C65 H93  SING N N 186 
PRD_001086 C66 O19  DOUB N N 187 
PRD_001086 C67 C68  SING N N 188 
PRD_001086 C67 H94  SING N N 189 
PRD_001086 C67 H95  SING N N 190 
PRD_001086 C68 C69  SING N N 191 
PRD_001086 C68 H96  SING N N 192 
PRD_001086 C68 H97  SING N N 193 
PRD_001086 C69 O20  DOUB N N 194 
PRD_001086 N18 C70  SING N N 195 
PRD_001086 N18 H98  SING N N 196 
PRD_001086 C70 C71  SING N N 197 
PRD_001086 C70 C72  SING N N 198 
PRD_001086 C70 H99  SING N N 199 
PRD_001086 C71 O21  DOUB N N 200 
PRD_001086 C71 O22  SING N N 201 
PRD_001086 C72 C73  SING N N 202 
PRD_001086 C72 H100 SING N N 203 
PRD_001086 C72 H101 SING N N 204 
PRD_001086 C73 C74  DOUB Y N 205 
PRD_001086 C73 C75  SING Y N 206 
PRD_001086 C74 N19  SING Y N 207 
PRD_001086 C74 H102 SING N N 208 
PRD_001086 C75 C76  DOUB Y N 209 
PRD_001086 C75 C77  SING Y N 210 
PRD_001086 N19 C76  SING Y N 211 
PRD_001086 N19 H103 SING N N 212 
PRD_001086 C76 C78  SING Y N 213 
PRD_001086 C77 C79  DOUB Y N 214 
PRD_001086 C77 H104 SING N N 215 
PRD_001086 C78 C80  DOUB Y N 216 
PRD_001086 C78 H105 SING N N 217 
PRD_001086 C79 C80  SING Y N 218 
PRD_001086 C79 H106 SING N N 219 
PRD_001086 C80 H107 SING N N 220 
PRD_001086 O22 H108 SING N N 221 
PRD_001086 C1  N1   SING N N 222 
PRD_001086 C4  N2   SING N N 223 
PRD_001086 C10 N3   SING N N 224 
PRD_001086 C13 N4   SING N N 225 
PRD_001086 O6  C48  SING N N 226 
PRD_001086 C17 N8   SING N N 227 
PRD_001086 C23 N10  SING N N 228 
PRD_001086 N9  C69  SING N N 229 
PRD_001086 C29 N11  SING N N 230 
PRD_001086 C38 N12  SING N N 231 
PRD_001086 C43 N13  SING N N 232 
PRD_001086 O13 C64  SING N N 233 
PRD_001086 C46 N14  SING N N 234 
PRD_001086 C50 N16  SING N N 235 
PRD_001086 C61 N17  SING N N 236 
PRD_001086 C66 N18  SING N N 237 
# 
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_001086 SMILES           ACDLabs              12.01 "O=C4NC(C(=O)N1CCCC1C(=O)NC6C(=O)NC5C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)CCC(=O)[NH2+]CCCCC4NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)C(C)CC)CO)C(OC(=O)C5)C)CCCNC(\N)=[NH2+])CCC(O)OC6)Cc8c7ccccc7nc8)Cc9ccc(O)cc9"                                                                                                                                                                                                                                                                                                                                                                                                                                                                          
PRD_001086 InChI            InChI                1.03  "InChI=1S/C80H107N19O22/c1-5-40(2)65(87-42(4)101)76(115)96-59(38-100)73(112)98-66-41(3)121-64(105)35-56-72(111)92-55(33-44-36-85-49-16-8-6-14-47(44)49)71(110)90-54-26-28-63(104)120-39-60(74(113)93-56)97-75(114)61-20-13-31-99(61)78(117)57(32-43-21-23-46(102)24-22-43)94-68(107)51(88-67(106)52(91-77(66)116)19-12-30-84-80(81)82)18-10-11-29-83-62(103)27-25-53(89-69(54)108)70(109)95-58(79(118)119)34-45-37-86-50-17-9-7-15-48(45)50/h6-9,14-17,21-24,36-37,40-41,51-61,63,65-66,85-86,100,102,104H,5,10-13,18-20,25-35,38-39H2,1-4H3,(H,83,103)(H,87,101)(H,88,106)(H,89,108)(H,90,110)(H,91,116)(H,92,111)(H,93,113)(H,94,107)(H,95,109)(H,96,115)(H,97,114)(H,98,112)(H,118,119)(H4,81,82,84)/p+2" 
PRD_001086 InChIKey         InChI                1.03  VVVJUVHNHITLLA-UHFFFAOYSA-P                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                  
PRD_001086 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]1[C@@H](C)OC(=O)C[C@@H]2NC(=O)[C@@H]3CO[C](O)CC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[C@@H](CCC(=O)[NH2+]CCCC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O)C(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N7CCC[C@H]7C(=O)N3)C(=O)N[C@@H](Cc8c[nH]c9ccccc89)C(O)=O"                                                                                                                                                                                                                                                                                                                                                                                                  
PRD_001086 SMILES           CACTVS               3.370 "CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](CO)C(=O)N[CH]1[CH](C)OC(=O)C[CH]2NC(=O)[CH]3CO[C](O)CC[CH](NC(=O)[CH](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[CH](CCC(=O)[NH2+]CCCC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC1=O)C(=O)N[CH](Cc6ccc(O)cc6)C(=O)N7CCC[CH]7C(=O)N3)C(=O)N[CH](Cc8c[nH]c9ccccc89)C(O)=O"                                                                                                                                                                                                                                                                                                                                                                                                                        
PRD_001086 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1[C@H](OC(=O)C[C@H]2C(=O)N[C@H](C(=O)N[C@H]3CC[C](OC[C@@H](C(=O)N2)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](CCCC[NH2+]C(=O)CC[C@H](NC3=O)C(=O)N[C@@H](Cc5c[nH]c6c5cccc6)C(=O)O)NC(=O)[C@@H](NC1=O)CCCNC(=[NH2+])N)Cc7ccc(cc7)O)O)Cc8c[nH]c9c8cccc9)C)NC(=O)C"                                                                                                                                                                                                                                                                                                                                                                                                  
PRD_001086 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C(=O)NC(CO)C(=O)NC1C(OC(=O)CC2C(=O)NC(C(=O)NC3CC[C](OCC(C(=O)N2)NC(=O)C4CCCN4C(=O)C(NC(=O)C(CCCC[NH2+]C(=O)CCC(NC3=O)C(=O)NC(Cc5c[nH]c6c5cccc6)C(=O)O)NC(=O)C(NC1=O)CCCNC(=[NH2+])N)Cc7ccc(cc7)O)O)Cc8c[nH]c9c8cccc9)C)NC(=O)C"                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
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_pdbx_chem_comp_identifier.comp_id           PRD_001086 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "(1S,4R,10S,13S,16S,19R,22R,25S,29R,30S,33S,44S)-30-{[(2S)-2-{[(2S,3S)-2-(acetylamino)-3-methylpentanoyl]amino}-3-hydroxypropanoyl]amino}-33-(3-{[amino(iminio)methyl]amino}propyl)-44-{[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-16-hydroxy-4-(4-hydroxybenzyl)-22-(1H-indol-3-ylmethyl)-29-methyl-2,5,11,21,24,27,31,34,41,46,48-undecaoxo-15,28-dioxa-3,6,12,20,23,32,35,45,47-nonaaza-40-azoniatetracyclo[17.16.11.2~13,25~.0~6,10~]octatetracontane (non-preferred name)" 
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