data_PRDCC_002456
# 
_chem_comp.id                                    PRD_002456 
_chem_comp.name                                  ecumicin 
_chem_comp.formula                               "C83 H135 N14 O17" 
_chem_comp.formula_weight                        1601.044 
_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_002456 N1   N1   N 0 1 N N N 40.552 -27.973 -9.011  ? ? ? O7G 1  N    polymer 1 1 1   ? ? ? 
PRD_002456 C1   C1   C 0 1 N N S 40.445 -28.367 -7.610  ? ? ? O7G 1  CA   polymer 1 1 2   ? ? ? 
PRD_002456 C2   C2   C 0 1 N N N 41.834 -28.344 -6.949  ? ? ? O7G 1  C    polymer 1 1 3   ? ? ? 
PRD_002456 O1   O1   O 0 1 N N N 42.024 -27.563 -6.022  ? ? ? O7G 1  O    polymer 1 1 4   ? ? ? 
PRD_002456 C3   C3   C 0 1 N N N 39.869 -29.760 -7.415  ? ? ? O7G 1  CB   polymer 1 1 5   ? ? ? 
PRD_002456 C4   C4   C 0 1 N N N 41.662 -27.033 -9.297  ? ? ? O7G 1  CAA  polymer 1 1 6   ? ? ? 
PRD_002456 C5   C5   C 0 1 N N N 39.356 -27.178 -9.399  ? ? ? O7G 1  CAB  polymer 1 1 7   ? ? ? 
PRD_002456 C6   C6   C 0 1 N N N 38.736 -30.103 -8.372  ? ? ? O7G 1  CAF  polymer 1 1 8   ? ? ? 
PRD_002456 C7   C7   C 0 1 N N N 39.347 -29.818 -5.965  ? ? ? O7G 1  CAG  polymer 1 1 9   ? ? ? 
PRD_002456 N2   N2   N 0 1 N N N 42.811 -29.190 -7.380  ? ? ? VAL 2  N    polymer 1 1 10  ? ? ? 
PRD_002456 C8   C8   C 0 1 N N S 44.147 -29.086 -6.699  ? ? ? VAL 2  CA   polymer 1 1 11  ? ? ? 
PRD_002456 C9   C9   C 0 1 N N N 44.861 -27.959 -7.484  ? ? ? VAL 2  C    polymer 1 1 12  ? ? ? 
PRD_002456 O2   O2   O 0 1 N N N 44.893 -27.988 -8.719  ? ? ? VAL 2  O    polymer 1 1 13  ? ? ? 
PRD_002456 C10  C10  C 0 1 N N N 44.963 -30.381 -6.522  ? ? ? VAL 2  CB   polymer 1 1 14  ? ? ? 
PRD_002456 C11  C11  C 0 1 N N N 44.344 -31.537 -7.258  ? ? ? VAL 2  CG1  polymer 1 1 15  ? ? ? 
PRD_002456 C12  C12  C 0 1 N N N 46.408 -30.147 -6.943  ? ? ? VAL 2  CG2  polymer 1 1 16  ? ? ? 
PRD_002456 N3   N3   N 0 1 N N N 45.359 -26.919 -6.763  ? ? ? WZJ 3  N    polymer 1 1 17  ? ? ? 
PRD_002456 C13  C13  C 0 1 N N S 45.956 -25.760 -7.432  ? ? ? WZJ 3  CA   polymer 1 1 18  ? ? ? 
PRD_002456 C14  C14  C 0 1 N N N 47.451 -25.704 -7.216  ? ? ? WZJ 3  C    polymer 1 1 19  ? ? ? 
PRD_002456 O3   O3   O 0 1 N N N 47.922 -25.689 -6.093  ? ? ? WZJ 3  O    polymer 1 1 20  ? ? ? 
PRD_002456 C15  C15  C 0 1 N N R 45.295 -24.451 -6.891  ? ? ? WZJ 3  CB   polymer 1 1 21  ? ? ? 
PRD_002456 C16  C16  C 0 1 N N N 45.251 -26.912 -5.307  ? ? ? WZJ 3  CN   polymer 1 1 22  ? ? ? 
PRD_002456 C17  C17  C 0 1 N N N 43.791 -24.460 -7.198  ? ? ? WZJ 3  CG2  polymer 1 1 23  ? ? ? 
PRD_002456 C18  C18  C 0 1 N N N 46.040 -23.243 -7.499  ? ? ? WZJ 3  CG1  polymer 1 1 24  ? ? ? 
PRD_002456 C19  C19  C 0 1 N N N 45.139 -22.014 -7.659  ? ? ? WZJ 3  CD1  polymer 1 1 25  ? ? ? 
PRD_002456 N4   N4   N 0 1 N N N 48.163 -25.655 -8.340  ? ? ? THR 4  N    polymer 1 1 26  ? ? ? 
PRD_002456 C20  C20  C 0 1 N N S 49.632 -25.539 -8.408  ? ? ? THR 4  CA   polymer 1 1 27  ? ? ? 
PRD_002456 C21  C21  C 0 1 N N N 49.893 -24.316 -9.093  ? ? ? THR 4  C    polymer 1 1 28  ? ? ? 
PRD_002456 O4   O4   O 0 1 N N N 49.187 -23.971 -10.052 ? ? ? THR 4  O    polymer 1 1 29  ? ? ? 
PRD_002456 C22  C22  C 0 1 N N R 50.188 -26.836 -9.033  ? ? ? THR 4  CB   polymer 1 1 30  ? ? ? 
PRD_002456 O5   O5   O 0 1 N N N 49.854 -27.015 -10.439 ? ? ? THR 4  OG1  polymer 1 1 31  ? ? ? 
PRD_002456 C23  C23  C 0 1 N N N 49.654 -28.033 -8.216  ? ? ? THR 4  CG2  polymer 1 1 32  ? ? ? 
PRD_002456 N5   N5   N 0 1 N N N 50.910 -23.494 -8.700  ? ? ? NZC 5  N    polymer 1 1 33  ? ? ? 
PRD_002456 O6   O6   O 0 1 N N N 52.940 -21.016 -10.272 ? ? ? NZC 5  O    polymer 1 1 34  ? ? ? 
PRD_002456 O7   O7   O 0 1 N N N 49.908 -21.292 -7.557  ? ? ? NZC 5  OG1  polymer 1 1 35  ? ? ? 
PRD_002456 C24  C24  C 0 1 N N N 52.390 -22.087 -10.052 ? ? ? NZC 5  C    polymer 1 1 36  ? ? ? 
PRD_002456 C25  C25  C 0 1 N N S 51.176 -22.178 -9.404  ? ? ? NZC 5  CA   polymer 1 1 37  ? ? ? 
PRD_002456 C26  C26  C 0 1 N N R 51.072 -21.060 -8.351  ? ? ? NZC 5  CB   polymer 1 1 38  ? ? ? 
PRD_002456 C27  C27  C 0 1 N N N 50.927 -19.691 -8.990  ? ? ? NZC 5  CG2  polymer 1 1 39  ? ? ? 
PRD_002456 C28  C28  C 0 1 N N N 51.800 -23.859 -7.560  ? ? ? NZC 5  C40  polymer 1 1 40  ? ? ? 
PRD_002456 N6   N6   N 0 1 N N N 52.988 -23.222 -10.567 ? ? ? VAL 6  N    polymer 1 1 41  ? ? ? 
PRD_002456 C29  C29  C 0 1 N N S 54.238 -23.114 -11.368 ? ? ? VAL 6  CA   polymer 1 1 42  ? ? ? 
PRD_002456 C30  C30  C 0 1 N N N 53.904 -22.716 -12.680 ? ? ? VAL 6  C    polymer 1 1 43  ? ? ? 
PRD_002456 O8   O8   O 0 1 N N N 52.960 -23.246 -13.256 ? ? ? VAL 6  O    polymer 1 1 44  ? ? ? 
PRD_002456 C31  C31  C 0 1 N N N 54.879 -24.506 -11.367 ? ? ? VAL 6  CB   polymer 1 1 45  ? ? ? 
PRD_002456 C32  C32  C 0 1 N N N 56.253 -24.484 -12.004 ? ? ? VAL 6  CG1  polymer 1 1 46  ? ? ? 
PRD_002456 C33  C33  C 0 1 N N N 54.985 -24.923 -9.911  ? ? ? VAL 6  CG2  polymer 1 1 47  ? ? ? 
PRD_002456 N7   N7   N 0 1 N N N 54.536 -21.723 -13.349 ? ? ? MLE 7  N    polymer 1 1 48  ? ? ? 
PRD_002456 C34  C34  C 0 1 N N N 55.711 -20.958 -12.786 ? ? ? MLE 7  CN   polymer 1 1 49  ? ? ? 
PRD_002456 C35  C35  C 0 1 N N S 54.079 -21.434 -14.736 ? ? ? MLE 7  CA   polymer 1 1 50  ? ? ? 
PRD_002456 C36  C36  C 0 1 N N N 54.144 -19.968 -15.128 ? ? ? MLE 7  CB   polymer 1 1 51  ? ? ? 
PRD_002456 C37  C37  C 0 1 N N N 52.871 -19.521 -15.893 ? ? ? MLE 7  CG   polymer 1 1 52  ? ? ? 
PRD_002456 C38  C38  C 0 1 N N N 53.288 -18.304 -16.769 ? ? ? MLE 7  CD1  polymer 1 1 53  ? ? ? 
PRD_002456 C39  C39  C 0 1 N N N 52.234 -20.588 -16.801 ? ? ? MLE 7  CD2  polymer 1 1 54  ? ? ? 
PRD_002456 C40  C40  C 0 1 N N N 54.944 -22.215 -15.549 ? ? ? MLE 7  C    polymer 1 1 55  ? ? ? 
PRD_002456 O9   O9   O 0 1 N N N 56.179 -22.113 -15.477 ? ? ? MLE 7  O    polymer 1 1 56  ? ? ? 
PRD_002456 N8   N8   N 0 1 N N N 54.429 -23.168 -16.425 ? ? ? VAL 8  N    polymer 1 1 57  ? ? ? 
PRD_002456 C41  C41  C 0 1 N N S 55.383 -24.026 -17.250 ? ? ? VAL 8  CA   polymer 1 1 58  ? ? ? 
PRD_002456 C42  C42  C 0 1 N N N 54.839 -24.037 -18.534 ? ? ? VAL 8  C    polymer 1 1 59  ? ? ? 
PRD_002456 O10  O10  O 0 1 N N N 53.724 -24.516 -18.741 ? ? ? VAL 8  O    polymer 1 1 60  ? ? ? 
PRD_002456 C43  C43  C 0 1 N N N 55.661 -25.374 -16.529 ? ? ? VAL 8  CB   polymer 1 1 61  ? ? ? 
PRD_002456 C44  C44  C 0 1 N N N 54.768 -25.540 -15.293 ? ? ? VAL 8  CG1  polymer 1 1 62  ? ? ? 
PRD_002456 C45  C45  C 0 1 N N N 55.450 -26.544 -17.468 ? ? ? VAL 8  CG2  polymer 1 1 63  ? ? ? 
PRD_002456 N9   N9   N 0 1 N N N 55.510 -23.415 -19.536 ? ? ? MVA 9  N    polymer 1 1 64  ? ? ? 
PRD_002456 C46  C46  C 0 1 N N N 56.860 -22.792 -19.339 ? ? ? MVA 9  CN   polymer 1 1 65  ? ? ? 
PRD_002456 C47  C47  C 0 1 N N S 54.959 -23.224 -20.930 ? ? ? MVA 9  CA   polymer 1 1 66  ? ? ? 
PRD_002456 C48  C48  C 0 1 N N N 55.243 -24.378 -21.937 ? ? ? MVA 9  CB   polymer 1 1 67  ? ? ? 
PRD_002456 C49  C49  C 0 1 N N N 56.739 -24.339 -22.277 ? ? ? MVA 9  CG1  polymer 1 1 68  ? ? ? 
PRD_002456 C50  C50  C 0 1 N N N 54.878 -25.779 -21.395 ? ? ? MVA 9  CG2  polymer 1 1 69  ? ? ? 
PRD_002456 C51  C51  C 0 1 N N N 53.573 -22.912 -20.956 ? ? ? MVA 9  C    polymer 1 1 70  ? ? ? 
PRD_002456 O11  O11  O 0 1 N N N 52.741 -23.669 -21.454 ? ? ? MVA 9  O    polymer 1 1 71  ? ? ? 
PRD_002456 C52  C52  C 0 1 N N N 54.021 -20.758 -19.844 ? ? ? O7D 10 CCT  polymer 1 1 72  ? ? ? 
PRD_002456 C53  C53  C 0 1 N N S 51.681 -21.444 -20.532 ? ? ? O7D 10 CA   polymer 1 1 73  ? ? ? 
PRD_002456 C54  C54  C 0 1 N N N 51.232 -21.193 -21.989 ? ? ? O7D 10 CCW  polymer 1 1 74  ? ? ? 
PRD_002456 C55  C55  C 0 1 Y N N 52.254 -20.443 -22.876 ? ? ? O7D 10 CCX  polymer 1 1 75  ? ? ? 
PRD_002456 C56  C56  C 0 1 Y N N 52.911 -21.052 -23.861 ? ? ? O7D 10 CCY  polymer 1 1 76  ? ? ? 
PRD_002456 C57  C57  C 0 1 Y N N 53.482 -18.961 -23.827 ? ? ? O7D 10 CDA  polymer 1 1 77  ? ? ? 
PRD_002456 C58  C58  C 0 1 Y N N 52.585 -19.134 -22.840 ? ? ? O7D 10 CDB  polymer 1 1 78  ? ? ? 
PRD_002456 C59  C59  C 0 1 Y N N 52.232 -18.089 -22.062 ? ? ? O7D 10 CDC  polymer 1 1 79  ? ? ? 
PRD_002456 C60  C60  C 0 1 Y N N 52.785 -16.835 -22.272 ? ? ? O7D 10 CDD  polymer 1 1 80  ? ? ? 
PRD_002456 C61  C61  C 0 1 Y N N 53.698 -16.670 -23.298 ? ? ? O7D 10 CDE  polymer 1 1 81  ? ? ? 
PRD_002456 C62  C62  C 0 1 Y N N 54.035 -17.774 -24.064 ? ? ? O7D 10 CDF  polymer 1 1 82  ? ? ? 
PRD_002456 C63  C63  C 0 1 N N N 51.404 -17.452 -19.938 ? ? ? O7D 10 CDH  polymer 1 1 83  ? ? ? 
PRD_002456 C64  C64  C 0 1 N N N 50.780 -22.321 -19.914 ? ? ? O7D 10 C    polymer 1 1 84  ? ? ? 
PRD_002456 N10  N10  N 0 1 N N N 53.118 -21.773 -20.454 ? ? ? O7D 10 N    polymer 1 1 85  ? ? ? 
PRD_002456 N11  N11  N 0 1 Y N N 53.673 -20.131 -24.440 ? ? ? O7D 10 NCZ  polymer 1 1 86  ? ? ? 
PRD_002456 O12  O12  O 0 1 N N N 51.319 -18.320 -21.061 ? ? ? O7D 10 ODG  polymer 1 1 87  ? ? ? 
PRD_002456 O13  O13  O 0 1 N N N 49.569 -22.279 -20.138 ? ? ? O7D 10 O    polymer 1 1 88  ? ? ? 
PRD_002456 N12  N12  N 0 1 N N N 51.187 -23.143 -18.906 ? ? ? VAL 11 N    polymer 1 1 89  ? ? ? 
PRD_002456 C65  C65  C 0 1 N N S 50.126 -23.859 -18.198 ? ? ? VAL 11 CA   polymer 1 1 90  ? ? ? 
PRD_002456 C66  C66  C 0 1 N N N 50.461 -23.785 -16.838 ? ? ? VAL 11 C    polymer 1 1 91  ? ? ? 
PRD_002456 O14  O14  O 0 1 N N N 51.643 -23.788 -16.447 ? ? ? VAL 11 O    polymer 1 1 92  ? ? ? 
PRD_002456 C67  C67  C 0 1 N N N 49.827 -25.295 -18.683 ? ? ? VAL 11 CB   polymer 1 1 93  ? ? ? 
PRD_002456 C68  C68  C 0 1 N N N 50.595 -25.597 -19.975 ? ? ? VAL 11 CG1  polymer 1 1 94  ? ? ? 
PRD_002456 C69  C69  C 0 1 N N N 50.090 -26.345 -17.605 ? ? ? VAL 11 CG2  polymer 1 1 95  ? ? ? 
PRD_002456 N13  N13  N 0 1 N N N 49.413 -23.690 -15.929 ? ? ? H14 12 N    polymer 1 1 96  ? ? ? 
PRD_002456 C70  C70  C 0 1 N N S 49.765 -23.675 -14.519 ? ? ? H14 12 CA   polymer 1 1 97  ? ? ? 
PRD_002456 C71  C71  C 0 1 N N N 49.688 -24.981 -13.984 ? ? ? H14 12 C    polymer 1 1 98  ? ? ? 
PRD_002456 C72  C72  C 0 1 N N R 48.805 -22.838 -13.640 ? ? ? H14 12 CB   polymer 1 1 99  ? ? ? 
PRD_002456 O15  O15  O 0 1 N N N 47.431 -23.005 -14.087 ? ? ? H14 12 OB   polymer 1 1 100 ? ? ? 
PRD_002456 C73  C73  C 0 1 Y N N 49.191 -21.491 -13.581 ? ? ? H14 12 CG   polymer 1 1 101 ? ? ? 
PRD_002456 C74  C74  C 0 1 Y N N 50.393 -21.170 -12.971 ? ? ? H14 12 CD1  polymer 1 1 102 ? ? ? 
PRD_002456 C75  C75  C 0 1 Y N N 48.386 -20.471 -14.088 ? ? ? H14 12 CD2  polymer 1 1 103 ? ? ? 
PRD_002456 C76  C76  C 0 1 Y N N 50.775 -19.844 -12.878 ? ? ? H14 12 CE1  polymer 1 1 104 ? ? ? 
PRD_002456 C77  C77  C 0 1 Y N N 48.777 -19.147 -14.003 ? ? ? H14 12 CE2  polymer 1 1 105 ? ? ? 
PRD_002456 C78  C78  C 0 1 Y N N 49.978 -18.836 -13.397 ? ? ? H14 12 CZ   polymer 1 1 106 ? ? ? 
PRD_002456 O16  O16  O 0 1 N Y N ?      ?       ?       ? ? ? H14 12 OXT  polymer 1 1 107 ? ? ? 
PRD_002456 N14  N14  N 0 1 N N N 50.785 -25.479 -13.302 ? ? ? VAL 13 N    polymer 1 1 108 ? ? ? 
PRD_002456 C79  C79  C 0 1 N N S 50.768 -26.780 -12.602 ? ? ? VAL 13 CA   polymer 1 1 109 ? ? ? 
PRD_002456 C80  C80  C 0 1 N N N 50.858 -26.492 -11.228 ? ? ? VAL 13 C    polymer 1 1 110 ? ? ? 
PRD_002456 O17  O17  O 0 1 N N N 51.790 -25.791 -10.808 ? ? ? VAL 13 O    polymer 1 1 111 ? ? ? 
PRD_002456 C81  C81  C 0 1 N N N 51.929 -27.676 -13.058 ? ? ? VAL 13 CB   polymer 1 1 112 ? ? ? 
PRD_002456 C82  C82  C 0 1 N N N 52.009 -28.871 -12.105 ? ? ? VAL 13 CG1  polymer 1 1 113 ? ? ? 
PRD_002456 C83  C83  C 0 1 N N N 51.623 -28.161 -14.478 ? ? ? VAL 13 CG2  polymer 1 1 114 ? ? ? 
PRD_002456 H1   H1   H 0 1 N N N 39.802 -27.649 -7.081  ? ? ? O7G 1  HA   polymer 1 1 115 ? ? ? 
PRD_002456 H2   H2   H 0 1 N N N 40.674 -30.501 -7.532  ? ? ? O7G 1  HB1  polymer 1 1 116 ? ? ? 
PRD_002456 H3   H3   H 0 0 N N N 42.621 -27.510 -9.047  ? ? ? O7G 1  HAA1 polymer 1 1 117 ? ? ? 
PRD_002456 H4   H4   H 0 0 N N N 41.652 -26.767 -10.364 ? ? ? O7G 1  HAA2 polymer 1 1 118 ? ? ? 
PRD_002456 H5   H5   H 0 0 N N N 41.537 -26.123 -8.692  ? ? ? O7G 1  HAA3 polymer 1 1 119 ? ? ? 
PRD_002456 H6   H6   H 0 0 N N N 38.448 -27.775 -9.231  ? ? ? O7G 1  HAB3 polymer 1 1 120 ? ? ? 
PRD_002456 H7   H7   H 0 0 N N N 39.311 -26.263 -8.790  ? ? ? O7G 1  HAB1 polymer 1 1 121 ? ? ? 
PRD_002456 H8   H8   H 0 0 N N N 39.425 -26.907 -10.463 ? ? ? O7G 1  HAB2 polymer 1 1 122 ? ? ? 
PRD_002456 H9   H9   H 0 0 N N N 38.377 -31.122 -8.166  ? ? ? O7G 1  HAF3 polymer 1 1 123 ? ? ? 
PRD_002456 H10  H10  H 0 0 N N N 37.911 -29.389 -8.234  ? ? ? O7G 1  HAF1 polymer 1 1 124 ? ? ? 
PRD_002456 H11  H11  H 0 0 N N N 39.101 -30.045 -9.408  ? ? ? O7G 1  HAF2 polymer 1 1 125 ? ? ? 
PRD_002456 H12  H12  H 0 0 N N N 38.917 -30.811 -5.769  ? ? ? O7G 1  HAG2 polymer 1 1 126 ? ? ? 
PRD_002456 H13  H13  H 0 0 N N N 40.178 -29.635 -5.269  ? ? ? O7G 1  HAG3 polymer 1 1 127 ? ? ? 
PRD_002456 H14  H14  H 0 0 N N N 38.574 -29.049 -5.823  ? ? ? O7G 1  HAG1 polymer 1 1 128 ? ? ? 
PRD_002456 H15  H15  H 0 1 N N N 42.647 -29.849 -8.114  ? ? ? VAL 2  H    polymer 1 1 129 ? ? ? 
PRD_002456 H16  H16  H 0 1 N N N 43.962 -28.692 -5.689  ? ? ? VAL 2  HA   polymer 1 1 130 ? ? ? 
PRD_002456 H17  H17  H 0 1 N N N 44.964 -30.626 -5.450  ? ? ? VAL 2  HB   polymer 1 1 131 ? ? ? 
PRD_002456 H18  H18  H 0 0 N N N 44.955 -32.439 -7.106  ? ? ? VAL 2  HG11 polymer 1 1 132 ? ? ? 
PRD_002456 H19  H19  H 0 0 N N N 43.328 -31.714 -6.875  ? ? ? VAL 2  HG12 polymer 1 1 133 ? ? ? 
PRD_002456 H20  H20  H 0 0 N N N 44.295 -31.304 -8.332  ? ? ? VAL 2  HG13 polymer 1 1 134 ? ? ? 
PRD_002456 H21  H21  H 0 0 N N N 46.983 -31.076 -6.814  ? ? ? VAL 2  HG21 polymer 1 1 135 ? ? ? 
PRD_002456 H22  H22  H 0 0 N N N 46.437 -29.842 -7.999  ? ? ? VAL 2  HG22 polymer 1 1 136 ? ? ? 
PRD_002456 H23  H23  H 0 0 N N N 46.847 -29.354 -6.320  ? ? ? VAL 2  HG23 polymer 1 1 137 ? ? ? 
PRD_002456 H24  H24  H 0 1 N N N 45.758 -25.821 -8.512  ? ? ? WZJ 3  HA   polymer 1 1 138 ? ? ? 
PRD_002456 H25  H25  H 0 1 N N N 45.428 -24.426 -5.799  ? ? ? WZJ 3  H4   polymer 1 1 139 ? ? ? 
PRD_002456 H26  H26  H 0 1 N N N 44.784 -27.849 -4.969  ? ? ? WZJ 3  H5   polymer 1 1 140 ? ? ? 
PRD_002456 H27  H27  H 0 1 N N N 46.255 -26.823 -4.865  ? ? ? WZJ 3  H6   polymer 1 1 141 ? ? ? 
PRD_002456 H28  H28  H 0 1 N N N 44.633 -26.059 -4.989  ? ? ? WZJ 3  H7   polymer 1 1 142 ? ? ? 
PRD_002456 H29  H29  H 0 1 N N N 43.327 -25.344 -6.736  ? ? ? WZJ 3  H8   polymer 1 1 143 ? ? ? 
PRD_002456 H30  H30  H 0 1 N N N 43.328 -23.549 -6.791  ? ? ? WZJ 3  H9   polymer 1 1 144 ? ? ? 
PRD_002456 H31  H31  H 0 1 N N N 43.639 -24.493 -8.287  ? ? ? WZJ 3  H10  polymer 1 1 145 ? ? ? 
PRD_002456 H32  H32  H 0 1 N N N 46.425 -23.529 -8.489  ? ? ? WZJ 3  H11  polymer 1 1 146 ? ? ? 
PRD_002456 H33  H33  H 0 1 N N N 46.881 -22.980 -6.840  ? ? ? WZJ 3  H12  polymer 1 1 147 ? ? ? 
PRD_002456 H34  H34  H 0 1 N N N 45.719 -21.187 -8.095  ? ? ? WZJ 3  H13  polymer 1 1 148 ? ? ? 
PRD_002456 H35  H35  H 0 1 N N N 44.297 -22.261 -8.323  ? ? ? WZJ 3  H14  polymer 1 1 149 ? ? ? 
PRD_002456 H36  H36  H 0 1 N N N 44.753 -21.712 -6.674  ? ? ? WZJ 3  H15  polymer 1 1 150 ? ? ? 
PRD_002456 H37  H37  H 0 1 N N N 47.663 -25.700 -9.205  ? ? ? THR 4  H    polymer 1 1 151 ? ? ? 
PRD_002456 H38  H38  H 0 1 N N N 50.024 -25.469 -7.383  ? ? ? THR 4  HA   polymer 1 1 152 ? ? ? 
PRD_002456 H39  H39  H 0 1 N N N 51.283 -26.818 -8.926  ? ? ? THR 4  HB   polymer 1 1 153 ? ? ? 
PRD_002456 H40  H40  H 0 0 N N N 50.038 -28.971 -8.644  ? ? ? THR 4  HG21 polymer 1 1 154 ? ? ? 
PRD_002456 H41  H41  H 0 0 N N N 49.989 -27.943 -7.172  ? ? ? THR 4  HG22 polymer 1 1 155 ? ? ? 
PRD_002456 H42  H42  H 0 0 N N N 48.555 -28.038 -8.249  ? ? ? THR 4  HG23 polymer 1 1 156 ? ? ? 
PRD_002456 H43  H43  H 0 1 N N N 49.830 -20.609 -6.901  ? ? ? NZC 5  HG1  polymer 1 1 157 ? ? ? 
PRD_002456 H44  H44  H 0 1 N N N 50.364 -22.020 -10.129 ? ? ? NZC 5  HA   polymer 1 1 158 ? ? ? 
PRD_002456 H45  H45  H 0 1 N N N 51.976 -21.074 -7.724  ? ? ? NZC 5  HB   polymer 1 1 159 ? ? ? 
PRD_002456 H46  H46  H 0 1 N N N 51.810 -19.480 -9.611  ? ? ? NZC 5  HG2  polymer 1 1 160 ? ? ? 
PRD_002456 H47  H47  H 0 0 N N N 50.024 -19.674 -9.619  ? ? ? NZC 5  HG2A polymer 1 1 161 ? ? ? 
PRD_002456 H48  H48  H 0 0 N N N 50.841 -18.927 -8.204  ? ? ? NZC 5  HG2B polymer 1 1 162 ? ? ? 
PRD_002456 H49  H49  H 0 1 N N N 51.491 -24.832 -7.150  ? ? ? NZC 5  H40  polymer 1 1 163 ? ? ? 
PRD_002456 H50  H50  H 0 0 N N N 52.840 -23.924 -7.913  ? ? ? NZC 5  H40A polymer 1 1 164 ? ? ? 
PRD_002456 H51  H51  H 0 0 N N N 51.726 -23.091 -6.776  ? ? ? NZC 5  H40B polymer 1 1 165 ? ? ? 
PRD_002456 H52  H52  H 0 1 N N N 52.579 -24.119 -10.401 ? ? ? VAL 6  H    polymer 1 1 166 ? ? ? 
PRD_002456 H53  H53  H 0 1 N N N 54.925 -22.395 -10.898 ? ? ? VAL 6  HA   polymer 1 1 167 ? ? ? 
PRD_002456 H54  H54  H 0 1 N N N 54.230 -25.210 -11.908 ? ? ? VAL 6  HB   polymer 1 1 168 ? ? ? 
PRD_002456 H55  H55  H 0 0 N N N 56.682 -25.497 -11.986 ? ? ? VAL 6  HG11 polymer 1 1 169 ? ? ? 
PRD_002456 H56  H56  H 0 0 N N N 56.169 -24.140 -13.045 ? ? ? VAL 6  HG12 polymer 1 1 170 ? ? ? 
PRD_002456 H57  H57  H 0 0 N N N 56.906 -23.799 -11.443 ? ? ? VAL 6  HG13 polymer 1 1 171 ? ? ? 
PRD_002456 H58  H58  H 0 0 N N N 55.441 -25.922 -9.847  ? ? ? VAL 6  HG21 polymer 1 1 172 ? ? ? 
PRD_002456 H59  H59  H 0 0 N N N 55.610 -24.199 -9.367  ? ? ? VAL 6  HG22 polymer 1 1 173 ? ? ? 
PRD_002456 H60  H60  H 0 0 N N N 53.981 -24.950 -9.463  ? ? ? VAL 6  HG23 polymer 1 1 174 ? ? ? 
PRD_002456 H61  H61  H 0 1 N N N 55.911 -21.296 -11.758 ? ? ? MLE 7  HN1  polymer 1 1 175 ? ? ? 
PRD_002456 H62  H62  H 0 1 N N N 56.599 -21.138 -13.410 ? ? ? MLE 7  HN2  polymer 1 1 176 ? ? ? 
PRD_002456 H63  H63  H 0 1 N N N 55.479 -19.883 -12.780 ? ? ? MLE 7  HN3  polymer 1 1 177 ? ? ? 
PRD_002456 H64  H64  H 0 1 N N N 53.042 -21.782 -14.851 ? ? ? MLE 7  HA   polymer 1 1 178 ? ? ? 
PRD_002456 H65  H65  H 0 1 N N N 54.244 -19.360 -14.217 ? ? ? MLE 7  HB2  polymer 1 1 179 ? ? ? 
PRD_002456 H66  H66  H 0 1 N N N 55.021 -19.810 -15.773 ? ? ? MLE 7  HB3  polymer 1 1 180 ? ? ? 
PRD_002456 H67  H67  H 0 1 N N N 52.121 -19.185 -15.161 ? ? ? MLE 7  HG   polymer 1 1 181 ? ? ? 
PRD_002456 H68  H68  H 0 0 N N N 52.417 -17.945 -17.337 ? ? ? MLE 7  HD11 polymer 1 1 182 ? ? ? 
PRD_002456 H69  H69  H 0 0 N N N 53.662 -17.497 -16.121 ? ? ? MLE 7  HD12 polymer 1 1 183 ? ? ? 
PRD_002456 H70  H70  H 0 0 N N N 54.080 -18.610 -17.468 ? ? ? MLE 7  HD13 polymer 1 1 184 ? ? ? 
PRD_002456 H71  H71  H 0 0 N N N 51.344 -20.168 -17.292 ? ? ? MLE 7  HD21 polymer 1 1 185 ? ? ? 
PRD_002456 H72  H72  H 0 0 N N N 52.961 -20.901 -17.565 ? ? ? MLE 7  HD22 polymer 1 1 186 ? ? ? 
PRD_002456 H73  H73  H 0 0 N N N 51.942 -21.458 -16.195 ? ? ? MLE 7  HD23 polymer 1 1 187 ? ? ? 
PRD_002456 H74  H74  H 0 1 N N N 53.440 -23.289 -16.512 ? ? ? VAL 8  H    polymer 1 1 188 ? ? ? 
PRD_002456 H75  H75  H 0 1 N N N 56.342 -23.489 -17.285 ? ? ? VAL 8  HA   polymer 1 1 189 ? ? ? 
PRD_002456 H76  H76  H 0 1 N N N 56.711 -25.375 -16.200 ? ? ? VAL 8  HB   polymer 1 1 190 ? ? ? 
PRD_002456 H77  H77  H 0 0 N N N 54.989 -26.502 -14.807 ? ? ? VAL 8  HG11 polymer 1 1 191 ? ? ? 
PRD_002456 H78  H78  H 0 0 N N N 54.963 -24.719 -14.587 ? ? ? VAL 8  HG12 polymer 1 1 192 ? ? ? 
PRD_002456 H79  H79  H 0 0 N N N 53.712 -25.518 -15.598 ? ? ? VAL 8  HG13 polymer 1 1 193 ? ? ? 
PRD_002456 H80  H80  H 0 0 N N N 55.653 -27.484 -16.934 ? ? ? VAL 8  HG21 polymer 1 1 194 ? ? ? 
PRD_002456 H81  H81  H 0 0 N N N 54.410 -26.543 -17.827 ? ? ? VAL 8  HG22 polymer 1 1 195 ? ? ? 
PRD_002456 H82  H82  H 0 0 N N N 56.134 -26.454 -18.325 ? ? ? VAL 8  HG23 polymer 1 1 196 ? ? ? 
PRD_002456 H83  H83  H 0 1 N N N 57.199 -22.969 -18.307 ? ? ? MVA 9  HN1  polymer 1 1 197 ? ? ? 
PRD_002456 H84  H84  H 0 1 N N N 57.577 -23.241 -20.042 ? ? ? MVA 9  HN2  polymer 1 1 198 ? ? ? 
PRD_002456 H85  H85  H 0 1 N N N 56.795 -21.709 -19.523 ? ? ? MVA 9  HN3  polymer 1 1 199 ? ? ? 
PRD_002456 H86  H86  H 0 1 N N N 55.486 -22.350 -21.339 ? ? ? MVA 9  HA   polymer 1 1 200 ? ? ? 
PRD_002456 H87  H87  H 0 1 N N N 54.665 -24.193 -22.854 ? ? ? MVA 9  HB   polymer 1 1 201 ? ? ? 
PRD_002456 H88  H88  H 0 0 N N N 56.975 -25.144 -22.989 ? ? ? MVA 9  HG11 polymer 1 1 202 ? ? ? 
PRD_002456 H89  H89  H 0 0 N N N 56.987 -23.367 -22.728 ? ? ? MVA 9  HG12 polymer 1 1 203 ? ? ? 
PRD_002456 H90  H90  H 0 0 N N N 57.327 -24.478 -21.358 ? ? ? MVA 9  HG13 polymer 1 1 204 ? ? ? 
PRD_002456 H91  H91  H 0 0 N N N 55.105 -26.538 -22.158 ? ? ? MVA 9  HG21 polymer 1 1 205 ? ? ? 
PRD_002456 H92  H92  H 0 0 N N N 55.464 -25.985 -20.487 ? ? ? MVA 9  HG22 polymer 1 1 206 ? ? ? 
PRD_002456 H93  H93  H 0 0 N N N 53.805 -25.811 -21.154 ? ? ? MVA 9  HG23 polymer 1 1 207 ? ? ? 
PRD_002456 H94  H94  H 0 0 N N N 55.055 -21.134 -19.852 ? ? ? O7D 10 HCT2 polymer 1 1 208 ? ? ? 
PRD_002456 H95  H95  H 0 0 N N N 53.966 -19.824 -20.422 ? ? ? O7D 10 HCT3 polymer 1 1 209 ? ? ? 
PRD_002456 H96  H96  H 0 0 N N N 53.709 -20.566 -18.807 ? ? ? O7D 10 HCT1 polymer 1 1 210 ? ? ? 
PRD_002456 H97  H97  H 0 0 N N N 51.570 -20.473 -20.028 ? ? ? O7D 10 HA   polymer 1 1 211 ? ? ? 
PRD_002456 H98  H98  H 0 0 N N N 51.029 -22.169 -22.455 ? ? ? O7D 10 HCW1 polymer 1 1 212 ? ? ? 
PRD_002456 H99  H99  H 0 0 N N N 50.306 -20.600 -21.962 ? ? ? O7D 10 HCW2 polymer 1 1 213 ? ? ? 
PRD_002456 H100 H100 H 0 0 N N N 52.838 -22.094 -24.136 ? ? ? O7D 10 HCY1 polymer 1 1 214 ? ? ? 
PRD_002456 H101 H101 H 0 0 N N N 52.507 -16.001 -21.645 ? ? ? O7D 10 HDD1 polymer 1 1 215 ? ? ? 
PRD_002456 H102 H102 H 0 0 N N N 54.138 -15.704 -23.497 ? ? ? O7D 10 HDE1 polymer 1 1 216 ? ? ? 
PRD_002456 H103 H103 H 0 0 N N N 54.755 -17.670 -24.863 ? ? ? O7D 10 HDF1 polymer 1 1 217 ? ? ? 
PRD_002456 H104 H104 H 0 0 N N N 50.632 -17.725 -19.204 ? ? ? O7D 10 HDH2 polymer 1 1 218 ? ? ? 
PRD_002456 H105 H105 H 0 0 N N N 52.398 -17.546 -19.477 ? ? ? O7D 10 HDH3 polymer 1 1 219 ? ? ? 
PRD_002456 H106 H106 H 0 0 N N N 51.248 -16.413 -20.265 ? ? ? O7D 10 HDH1 polymer 1 1 220 ? ? ? 
PRD_002456 H107 H107 H 0 1 N N N 54.290 -20.289 -25.211 ? ? ? O7D 10 H4   polymer 1 1 221 ? ? ? 
PRD_002456 H108 H108 H 0 1 N N N 52.152 -23.250 -18.665 ? ? ? VAL 11 H    polymer 1 1 222 ? ? ? 
PRD_002456 H109 H109 H 0 1 N N N 49.198 -23.288 -18.347 ? ? ? VAL 11 HA   polymer 1 1 223 ? ? ? 
PRD_002456 H110 H110 H 0 1 N N N 48.755 -25.337 -18.925 ? ? ? VAL 11 HB   polymer 1 1 224 ? ? ? 
PRD_002456 H111 H111 H 0 0 N N N 50.370 -26.622 -20.305 ? ? ? VAL 11 HG11 polymer 1 1 225 ? ? ? 
PRD_002456 H112 H112 H 0 0 N N N 50.291 -24.885 -20.757 ? ? ? VAL 11 HG12 polymer 1 1 226 ? ? ? 
PRD_002456 H113 H113 H 0 0 N N N 51.675 -25.500 -19.791 ? ? ? VAL 11 HG13 polymer 1 1 227 ? ? ? 
PRD_002456 H114 H114 H 0 0 N N N 49.862 -27.345 -18.003 ? ? ? VAL 11 HG21 polymer 1 1 228 ? ? ? 
PRD_002456 H115 H115 H 0 0 N N N 51.147 -26.303 -17.303 ? ? ? VAL 11 HG22 polymer 1 1 229 ? ? ? 
PRD_002456 H116 H116 H 0 0 N N N 49.451 -26.143 -16.733 ? ? ? VAL 11 HG23 polymer 1 1 230 ? ? ? 
PRD_002456 H117 H117 H 0 1 N N N 48.461 -23.635 -16.231 ? ? ? H14 12 H2   polymer 1 1 231 ? ? ? 
PRD_002456 H118 H118 H 0 1 N N N 50.783 -23.275 -14.398 ? ? ? H14 12 HA   polymer 1 1 232 ? ? ? 
PRD_002456 H119 H119 H 0 1 N N N 48.873 -23.256 -12.625 ? ? ? H14 12 HB   polymer 1 1 233 ? ? ? 
PRD_002456 H120 H120 H 0 1 N N N ?      ?       ?       ? ? ? H14 12 HXT  polymer 1 1 234 ? ? ? 
PRD_002456 H121 H121 H 0 1 N N N 46.854 -22.486 -13.539 ? ? ? H14 12 HOB  polymer 1 1 235 ? ? ? 
PRD_002456 H122 H122 H 0 1 N N N 51.026 -21.949 -12.572 ? ? ? H14 12 HD1  polymer 1 1 236 ? ? ? 
PRD_002456 H123 H123 H 0 1 N N N 47.444 -20.719 -14.554 ? ? ? H14 12 HD2  polymer 1 1 237 ? ? ? 
PRD_002456 H124 H124 H 0 1 N N N 51.707 -19.591 -12.394 ? ? ? H14 12 HE1  polymer 1 1 238 ? ? ? 
PRD_002456 H125 H125 H 0 1 N N N 48.150 -18.365 -14.406 ? ? ? H14 12 HE2  polymer 1 1 239 ? ? ? 
PRD_002456 H126 H126 H 0 1 N N N 50.297 -17.806 -13.327 ? ? ? H14 12 HZ   polymer 1 1 240 ? ? ? 
PRD_002456 H127 H127 H 0 1 N N N 51.014 -24.795 -12.609 ? ? ? VAL 13 H    polymer 1 1 241 ? ? ? 
PRD_002456 H128 H128 H 0 1 N N N 49.822 -27.297 -12.821 ? ? ? VAL 13 HA   polymer 1 1 242 ? ? ? 
PRD_002456 H129 H129 H 0 1 N N N 52.873 -27.112 -13.043 ? ? ? VAL 13 HB   polymer 1 1 243 ? ? ? 
PRD_002456 H130 H130 H 0 0 N N N 52.835 -29.530 -12.411 ? ? ? VAL 13 HG11 polymer 1 1 244 ? ? ? 
PRD_002456 H131 H131 H 0 0 N N N 52.187 -28.512 -11.081 ? ? ? VAL 13 HG12 polymer 1 1 245 ? ? ? 
PRD_002456 H132 H132 H 0 0 N N N 51.062 -29.430 -12.138 ? ? ? VAL 13 HG13 polymer 1 1 246 ? ? ? 
PRD_002456 H133 H133 H 0 0 N N N 52.441 -28.807 -14.830 ? ? ? VAL 13 HG21 polymer 1 1 247 ? ? ? 
PRD_002456 H134 H134 H 0 0 N N N 50.682 -28.730 -14.476 ? ? ? VAL 13 HG22 polymer 1 1 248 ? ? ? 
PRD_002456 H135 H135 H 0 0 N N N 51.526 -27.294 -15.148 ? ? ? VAL 13 HG23 polymer 1 1 249 ? ? ? 
# 
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_002456 N1  C5   SING N N 1   
PRD_002456 N1  C4   SING N N 2   
PRD_002456 N1  C1   SING N N 3   
PRD_002456 C1  C2   SING N N 4   
PRD_002456 C1  C3   SING N N 5   
PRD_002456 C2  O1   DOUB N N 6   
PRD_002456 C3  C7   SING N N 7   
PRD_002456 C3  C6   SING N N 8   
PRD_002456 C1  H1   SING N N 9   
PRD_002456 C3  H2   SING N N 10  
PRD_002456 C4  H3   SING N N 11  
PRD_002456 C4  H4   SING N N 12  
PRD_002456 C4  H5   SING N N 13  
PRD_002456 C5  H6   SING N N 14  
PRD_002456 C5  H7   SING N N 15  
PRD_002456 C5  H8   SING N N 16  
PRD_002456 C6  H9   SING N N 17  
PRD_002456 C6  H10  SING N N 18  
PRD_002456 C6  H11  SING N N 19  
PRD_002456 C7  H12  SING N N 20  
PRD_002456 C7  H13  SING N N 21  
PRD_002456 C7  H14  SING N N 22  
PRD_002456 N2  C8   SING N N 23  
PRD_002456 N2  H15  SING N N 24  
PRD_002456 C8  C9   SING N N 25  
PRD_002456 C8  C10  SING N N 26  
PRD_002456 C8  H16  SING N N 27  
PRD_002456 C9  O2   DOUB N N 28  
PRD_002456 C10 C11  SING N N 29  
PRD_002456 C10 C12  SING N N 30  
PRD_002456 C10 H17  SING N N 31  
PRD_002456 C11 H18  SING N N 32  
PRD_002456 C11 H19  SING N N 33  
PRD_002456 C11 H20  SING N N 34  
PRD_002456 C12 H21  SING N N 35  
PRD_002456 C12 H22  SING N N 36  
PRD_002456 C12 H23  SING N N 37  
PRD_002456 C19 C18  SING N N 38  
PRD_002456 C18 C15  SING N N 39  
PRD_002456 C13 C14  SING N N 40  
PRD_002456 C13 C15  SING N N 41  
PRD_002456 C13 N3   SING N N 42  
PRD_002456 C14 O3   DOUB N N 43  
PRD_002456 C17 C15  SING N N 44  
PRD_002456 N3  C16  SING N N 45  
PRD_002456 C13 H24  SING N N 46  
PRD_002456 C15 H25  SING N N 47  
PRD_002456 C16 H26  SING N N 48  
PRD_002456 C16 H27  SING N N 49  
PRD_002456 C16 H28  SING N N 50  
PRD_002456 C17 H29  SING N N 51  
PRD_002456 C17 H30  SING N N 52  
PRD_002456 C17 H31  SING N N 53  
PRD_002456 C18 H32  SING N N 54  
PRD_002456 C18 H33  SING N N 55  
PRD_002456 C19 H34  SING N N 56  
PRD_002456 C19 H35  SING N N 57  
PRD_002456 C19 H36  SING N N 58  
PRD_002456 N4  C20  SING N N 59  
PRD_002456 N4  H37  SING N N 60  
PRD_002456 C20 C21  SING N N 61  
PRD_002456 C20 C22  SING N N 62  
PRD_002456 C20 H38  SING N N 63  
PRD_002456 C21 O4   DOUB N N 64  
PRD_002456 C22 O5   SING N N 65  
PRD_002456 C22 C23  SING N N 66  
PRD_002456 C22 H39  SING N N 67  
PRD_002456 C23 H40  SING N N 68  
PRD_002456 C23 H41  SING N N 69  
PRD_002456 C23 H42  SING N N 70  
PRD_002456 C28 N5   SING N N 71  
PRD_002456 N5  C25  SING N N 72  
PRD_002456 O6  C24  DOUB N N 73  
PRD_002456 O7  C26  SING N N 74  
PRD_002456 O7  H43  SING N N 75  
PRD_002456 C25 C24  SING N N 76  
PRD_002456 C26 C25  SING N N 77  
PRD_002456 C25 H44  SING N N 78  
PRD_002456 C27 C26  SING N N 79  
PRD_002456 C26 H45  SING N N 80  
PRD_002456 C27 H46  SING N N 81  
PRD_002456 C27 H47  SING N N 82  
PRD_002456 C27 H48  SING N N 83  
PRD_002456 C28 H49  SING N N 84  
PRD_002456 C28 H50  SING N N 85  
PRD_002456 C28 H51  SING N N 86  
PRD_002456 N6  C29  SING N N 87  
PRD_002456 N6  H52  SING N N 88  
PRD_002456 C29 C30  SING N N 89  
PRD_002456 C29 C31  SING N N 90  
PRD_002456 C29 H53  SING N N 91  
PRD_002456 C30 O8   DOUB N N 92  
PRD_002456 C31 C32  SING N N 93  
PRD_002456 C31 C33  SING N N 94  
PRD_002456 C31 H54  SING N N 95  
PRD_002456 C32 H55  SING N N 96  
PRD_002456 C32 H56  SING N N 97  
PRD_002456 C32 H57  SING N N 98  
PRD_002456 C33 H58  SING N N 99  
PRD_002456 C33 H59  SING N N 100 
PRD_002456 C33 H60  SING N N 101 
PRD_002456 N7  C34  SING N N 102 
PRD_002456 N7  C35  SING N N 103 
PRD_002456 C34 H61  SING N N 104 
PRD_002456 C34 H62  SING N N 105 
PRD_002456 C34 H63  SING N N 106 
PRD_002456 C35 C36  SING N N 107 
PRD_002456 C35 C40  SING N N 108 
PRD_002456 C35 H64  SING N N 109 
PRD_002456 C36 C37  SING N N 110 
PRD_002456 C36 H65  SING N N 111 
PRD_002456 C36 H66  SING N N 112 
PRD_002456 C37 C38  SING N N 113 
PRD_002456 C37 C39  SING N N 114 
PRD_002456 C37 H67  SING N N 115 
PRD_002456 C38 H68  SING N N 116 
PRD_002456 C38 H69  SING N N 117 
PRD_002456 C38 H70  SING N N 118 
PRD_002456 C39 H71  SING N N 119 
PRD_002456 C39 H72  SING N N 120 
PRD_002456 C39 H73  SING N N 121 
PRD_002456 C40 O9   DOUB N N 122 
PRD_002456 N8  C41  SING N N 123 
PRD_002456 N8  H74  SING N N 124 
PRD_002456 C41 C42  SING N N 125 
PRD_002456 C41 C43  SING N N 126 
PRD_002456 C41 H75  SING N N 127 
PRD_002456 C42 O10  DOUB N N 128 
PRD_002456 C43 C44  SING N N 129 
PRD_002456 C43 C45  SING N N 130 
PRD_002456 C43 H76  SING N N 131 
PRD_002456 C44 H77  SING N N 132 
PRD_002456 C44 H78  SING N N 133 
PRD_002456 C44 H79  SING N N 134 
PRD_002456 C45 H80  SING N N 135 
PRD_002456 C45 H81  SING N N 136 
PRD_002456 C45 H82  SING N N 137 
PRD_002456 N9  C46  SING N N 138 
PRD_002456 N9  C47  SING N N 139 
PRD_002456 C46 H83  SING N N 140 
PRD_002456 C46 H84  SING N N 141 
PRD_002456 C46 H85  SING N N 142 
PRD_002456 C47 C48  SING N N 143 
PRD_002456 C47 C51  SING N N 144 
PRD_002456 C47 H86  SING N N 145 
PRD_002456 C48 C49  SING N N 146 
PRD_002456 C48 C50  SING N N 147 
PRD_002456 C48 H87  SING N N 148 
PRD_002456 C49 H88  SING N N 149 
PRD_002456 C49 H89  SING N N 150 
PRD_002456 C49 H90  SING N N 151 
PRD_002456 C50 H91  SING N N 152 
PRD_002456 C50 H92  SING N N 153 
PRD_002456 C50 H93  SING N N 154 
PRD_002456 C51 O11  DOUB N N 155 
PRD_002456 C52 N10  SING N N 156 
PRD_002456 C53 C54  SING N N 157 
PRD_002456 C53 N10  SING N N 158 
PRD_002456 C53 C64  SING N N 159 
PRD_002456 C54 C55  SING N N 160 
PRD_002456 C55 C56  DOUB Y N 161 
PRD_002456 C55 C58  SING Y N 162 
PRD_002456 C56 N11  SING Y N 163 
PRD_002456 C57 N11  SING Y N 164 
PRD_002456 C57 C62  DOUB Y N 165 
PRD_002456 C57 C58  SING Y N 166 
PRD_002456 C58 C59  DOUB Y N 167 
PRD_002456 C59 O12  SING N N 168 
PRD_002456 C59 C60  SING Y N 169 
PRD_002456 C60 C61  DOUB Y N 170 
PRD_002456 C61 C62  SING Y N 171 
PRD_002456 C63 O12  SING N N 172 
PRD_002456 C64 O13  DOUB N N 173 
PRD_002456 C52 H94  SING N N 174 
PRD_002456 C52 H95  SING N N 175 
PRD_002456 C52 H96  SING N N 176 
PRD_002456 C53 H97  SING N N 177 
PRD_002456 C54 H98  SING N N 178 
PRD_002456 C54 H99  SING N N 179 
PRD_002456 C56 H100 SING N N 180 
PRD_002456 C60 H101 SING N N 181 
PRD_002456 C61 H102 SING N N 182 
PRD_002456 C62 H103 SING N N 183 
PRD_002456 C63 H104 SING N N 184 
PRD_002456 C63 H105 SING N N 185 
PRD_002456 C63 H106 SING N N 186 
PRD_002456 N11 H107 SING N N 187 
PRD_002456 N12 C65  SING N N 188 
PRD_002456 N12 H108 SING N N 189 
PRD_002456 C65 C66  SING N N 190 
PRD_002456 C65 C67  SING N N 191 
PRD_002456 C65 H109 SING N N 192 
PRD_002456 C66 O14  DOUB N N 193 
PRD_002456 C67 C68  SING N N 194 
PRD_002456 C67 C69  SING N N 195 
PRD_002456 C67 H110 SING N N 196 
PRD_002456 C68 H111 SING N N 197 
PRD_002456 C68 H112 SING N N 198 
PRD_002456 C68 H113 SING N N 199 
PRD_002456 C69 H114 SING N N 200 
PRD_002456 C69 H115 SING N N 201 
PRD_002456 C69 H116 SING N N 202 
PRD_002456 N13 C70  SING N N 203 
PRD_002456 C70 C71  SING N N 204 
PRD_002456 C70 C72  SING N N 205 
PRD_002456 C72 O15  SING N N 206 
PRD_002456 C72 C73  SING N N 207 
PRD_002456 C73 C74  SING Y N 208 
PRD_002456 C73 C75  DOUB Y N 209 
PRD_002456 C74 C76  DOUB Y N 210 
PRD_002456 C75 C77  SING Y N 211 
PRD_002456 C76 C78  SING Y N 212 
PRD_002456 C77 C78  DOUB Y N 213 
PRD_002456 C71 O16  SING N N 214 
PRD_002456 N13 H117 SING N N 215 
PRD_002456 C70 H118 SING N N 216 
PRD_002456 C72 H119 SING N N 217 
PRD_002456 O15 H121 SING N N 218 
PRD_002456 C74 H122 SING N N 219 
PRD_002456 C75 H123 SING N N 220 
PRD_002456 C76 H124 SING N N 221 
PRD_002456 C77 H125 SING N N 222 
PRD_002456 C78 H126 SING N N 223 
PRD_002456 O16 H120 SING N N 224 
PRD_002456 N14 C79  SING N N 225 
PRD_002456 N14 H127 SING N N 226 
PRD_002456 C79 C80  SING N N 227 
PRD_002456 C79 C81  SING N N 228 
PRD_002456 C79 H128 SING N N 229 
PRD_002456 C80 O17  DOUB N N 230 
PRD_002456 C81 C82  SING N N 231 
PRD_002456 C81 C83  SING N N 232 
PRD_002456 C81 H129 SING N N 233 
PRD_002456 C82 H130 SING N N 234 
PRD_002456 C82 H131 SING N N 235 
PRD_002456 C82 H132 SING N N 236 
PRD_002456 C83 H133 SING N N 237 
PRD_002456 C83 H134 SING N N 238 
PRD_002456 C83 H135 SING N N 239 
PRD_002456 C2  N2   SING N N 240 
PRD_002456 C9  N3   SING N N 241 
PRD_002456 C14 N4   SING N N 242 
PRD_002456 C21 N5   SING N N 243 
PRD_002456 O5  C80  SING N N 244 
PRD_002456 C24 N6   SING N N 245 
PRD_002456 C30 N7   SING N N 246 
PRD_002456 C40 N8   SING N N 247 
PRD_002456 C42 N9   SING N N 248 
PRD_002456 C51 N10  SING N N 249 
PRD_002456 C64 N12  SING N N 250 
PRD_002456 C66 N13  SING N N 251 
PRD_002456 C71 N14  SING N N 252 
# 
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_002456 InChI            InChI                1.06  "InChI=1S/C83H136N14O17/c1-29-49(18)68(96(26)80(109)62(45(10)11)87-75(104)66(47(14)15)92(21)22)76(105)90-64-51(20)114-83(112)63(46(12)13)89-74(103)65(70(99)52-34-31-30-32-35-52)91-73(102)59(42(4)5)85-72(101)56(39-53-40-84-54-36-33-37-57(113-28)58(53)54)94(24)82(111)67(48(16)17)95(25)79(108)61(44(8)9)86-71(100)55(38-41(2)3)93(23)78(107)60(43(6)7)88-77(106)69(50(19)98)97(27)81(64)110/h30-37,40-51,55-56,59-70,74,84,89,98-99,103H,29,38-39H2,1-28H3,(H,85,101)(H,86,100)(H,87,104)(H,88,106)(H,90,105)(H,91,102)/t49-,50-,51-,55+,56+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-,74?/m1/s1" 
PRD_002456 InChIKey         InChI                1.06  JXMBUGXOOCIRJS-PWGNDNPJSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                  
PRD_002456 SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](C)[C@H](N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](N[C](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C1=O)C(C)C)C(C)C)C(C)C)[C@H](O)c4ccccc4)C(C)C"                                                                                                                                                                                                                                                                                             
PRD_002456 SMILES           CACTVS               3.385 "CC[CH](C)[CH](N(C)C(=O)[CH](NC(=O)[CH](C(C)C)N(C)C)C(C)C)C(=O)N[CH]1[CH](C)OC(=O)[CH](N[C](O)[CH](NC(=O)[CH](NC(=O)[CH](Cc2c[nH]c3cccc(OC)c23)N(C)C(=O)[CH](C(C)C)N(C)C(=O)[CH](NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](NC(=O)[CH]([CH](C)O)N(C)C1=O)C(C)C)C(C)C)C(C)C)[CH](O)c4ccccc4)C(C)C"                                                                                                                                                                                                                                                                                                                       
PRD_002456 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC(=O)[C@@H](N[C]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C1=O)C)[C@@H](C)O)C(C)C)C)CC(C)C)C(C)C)C)C(C)C)C)Cc2c[nH]c3c2c(ccc3)OC)C(C)C)[C@@H](c4ccccc4)O)O)C(C)C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C"                                                                                                                                                                                                                                                                                         
PRD_002456 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)C(C(=O)NC1C(OC(=O)C(N[C](C(NC(=O)C(NC(=O)C(N(C(=O)C(N(C(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(N(C1=O)C)C(C)O)C(C)C)C)CC(C)C)C(C)C)C)C(C)C)C)Cc2c[nH]c3c2c(ccc3)OC)C(C)C)C(c4ccccc4)O)O)C(C)C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C"                                                                                                                                                                                                                                                                                                                                                                          
# 
