data_PRDCC_001218
# 
_chem_comp.id                                    PRD_001218 
_chem_comp.name                                  Dityromycin 
_chem_comp.formula                               "C67 H88 N10 O16" 
_chem_comp.formula_weight                        1289.473 
_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_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_001218 N1  N1  N 0 1 N N N 87.449 -9.867  41.577 1.356   7.533  0.312  2QZ 1  N    polymer 1 1 1   ? ? ? 
PRD_001218 C1  C1  C 0 1 N N N 86.411 -9.016  40.996 -0.051  7.949  0.389  2QZ 1  CN1  polymer 1 1 2   ? ? ? 
PRD_001218 C2  C2  C 0 1 N N N 88.461 -10.099 40.543 2.012   7.653  1.621  2QZ 1  CN2  polymer 1 1 3   ? ? ? 
PRD_001218 C3  C3  C 0 1 N N S 88.066 -9.232  42.753 1.473   6.167  -0.212 2QZ 1  CA   polymer 1 1 4   ? ? ? 
PRD_001218 C4  C4  C 0 1 N N N 89.233 -10.055 43.322 2.904   5.893  -0.581 2QZ 1  C    polymer 1 1 5   ? ? ? 
PRD_001218 O1  O1  O 0 1 N N N 90.244 -9.490  43.727 3.526   6.721  -1.215 2QZ 1  O    polymer 1 1 6   ? ? ? 
PRD_001218 C5  C5  C 0 1 N N R 87.057 -8.892  43.880 0.567   6.010  -1.442 2QZ 1  CB   polymer 1 1 7   ? ? ? 
PRD_001218 O2  O2  O 0 1 N N N 87.392 -7.568  44.308 -0.737  5.600  -0.971 2QZ 1  OG1  polymer 1 1 8   ? ? ? 
PRD_001218 C6  C6  C 0 1 N N N 86.700 -10.079 44.745 1.159   4.950  -2.374 2QZ 1  CG2  polymer 1 1 9   ? ? ? 
PRD_001218 N2  N2  N 0 1 N N N 89.080 -11.378 43.333 3.503   4.744  -0.209 VAL 2  N    polymer 1 1 10  ? ? ? 
PRD_001218 C7  C7  C 0 1 N N S 90.106 -12.325 43.775 4.898   4.480  -0.558 VAL 2  CA   polymer 1 1 11  ? ? ? 
PRD_001218 C8  C8  C 0 1 N N N 91.522 -11.906 43.381 5.198   3.007  -0.416 VAL 2  C    polymer 1 1 12  ? ? ? 
PRD_001218 O3  O3  O 0 1 N N N 91.781 -11.534 42.225 4.397   2.283  0.142  VAL 2  O    polymer 1 1 13  ? ? ? 
PRD_001218 C9  C9  C 0 1 N N N 89.827 -13.734 43.190 5.809   5.267  0.391  VAL 2  CB   polymer 1 1 14  ? ? ? 
PRD_001218 C10 C10 C 0 1 N N N 89.275 -13.617 41.771 7.272   4.993  0.036  VAL 2  CG1  polymer 1 1 15  ? ? ? 
PRD_001218 C11 C11 C 0 1 N N N 91.085 -14.593 43.202 5.522   6.763  0.249  VAL 2  CG2  polymer 1 1 16  ? ? ? 
PRD_001218 C12 C12 C 0 1 N N N 94.699 -12.941 44.236 6.400   0.093  -0.680 004 3  C    polymer 1 1 17  ? ? ? 
PRD_001218 N3  N3  N 0 1 N N N 92.437 -11.948 44.344 6.339   2.517  -0.940 004 3  N    polymer 1 1 18  ? ? ? 
PRD_001218 O4  O4  O 0 1 N N N 94.400 -13.756 45.126 5.200   0.025  -0.850 004 3  O    polymer 1 1 19  ? ? ? 
PRD_001218 C13 C13 C 0 1 N N S 93.833 -11.688 44.018 7.047   1.399  -0.312 004 3  CA   polymer 1 1 20  ? ? ? 
PRD_001218 C14 C14 C 0 1 Y N N 94.309 -10.443 44.694 7.072   1.558  1.182  004 3  CB   polymer 1 1 21  ? ? ? 
PRD_001218 C15 C15 C 0 1 Y N N 95.193 -8.055  45.807 7.119   1.849  3.931  004 3  CE   polymer 1 1 22  ? ? ? 
PRD_001218 C16 C16 C 0 1 Y N N 94.854 -8.097  44.471 6.104   1.129  3.330  004 3  CD1  polymer 1 1 23  ? ? ? 
PRD_001218 C17 C17 C 0 1 Y N N 95.082 -9.202  46.582 8.114   2.419  3.159  004 3  CD2  polymer 1 1 24  ? ? ? 
PRD_001218 C18 C18 C 0 1 Y N N 94.416 -9.290  43.923 6.081   0.983  1.955  004 3  CG1  polymer 1 1 25  ? ? ? 
PRD_001218 C19 C19 C 0 1 Y N N 94.650 -10.401 46.037 8.090   2.273  1.784  004 3  CG2  polymer 1 1 26  ? ? ? 
PRD_001218 N4  N4  N 0 1 N N N 95.749 -13.105 43.390 7.155   -1.020 -0.829 PRO 4  N    polymer 1 1 27  ? ? ? 
PRD_001218 C20 C20 C 0 1 N N S 96.876 -14.027 43.612 6.641   -2.343 -1.197 PRO 4  CA   polymer 1 1 28  ? ? ? 
PRD_001218 C21 C21 C 0 1 N N N 97.231 -13.844 45.078 5.799   -2.884 -0.071 PRO 4  C    polymer 1 1 29  ? ? ? 
PRD_001218 O5  O5  O 0 1 N N N 97.216 -12.704 45.538 6.165   -2.678 1.072  PRO 4  O    polymer 1 1 30  ? ? ? 
PRD_001218 C22 C22 C 0 1 N N N 97.965 -13.473 42.691 7.833   -3.276 -1.428 PRO 4  CB   polymer 1 1 31  ? ? ? 
PRD_001218 C23 C23 C 0 1 N N N 97.192 -12.880 41.554 9.091   -2.484 -1.055 PRO 4  CG   polymer 1 1 32  ? ? ? 
PRD_001218 C24 C24 C 0 1 N N N 95.894 -12.357 42.127 8.601   -1.090 -0.651 PRO 4  CD   polymer 1 1 33  ? ? ? 
PRD_001218 N5  N5  N 0 1 N N N 97.635 -14.897 45.773 4.674   -3.596 -0.291 MVA 5  N    polymer 1 1 34  ? ? ? 
PRD_001218 C25 C25 C 0 1 N N N 98.924 -15.504 45.443 4.179   -3.862 -1.647 MVA 5  CN   polymer 1 1 35  ? ? ? 
PRD_001218 C26 C26 C 0 1 N N S 96.783 -15.216 46.946 3.951   -4.127 0.871  MVA 5  CA   polymer 1 1 36  ? ? ? 
PRD_001218 C27 C27 C 0 1 N N N 96.839 -16.705 47.365 3.237   -2.996 1.610  MVA 5  CB   polymer 1 1 37  ? ? ? 
PRD_001218 C28 C28 C 0 1 N N N 95.952 -16.936 48.590 2.364   -3.583 2.720  MVA 5  CG1  polymer 1 1 38  ? ? ? 
PRD_001218 C29 C29 C 0 1 N N N 96.386 -17.595 46.214 4.274   -2.052 2.222  MVA 5  CG2  polymer 1 1 39  ? ? ? 
PRD_001218 C30 C30 C 0 1 N N N 96.792 -14.305 48.185 2.944   -5.169 0.449  MVA 5  C    polymer 1 1 40  ? ? ? 
PRD_001218 O6  O6  O 0 1 N N N 97.731 -14.323 48.979 3.300   -6.329 0.510  MVA 5  O    polymer 1 1 41  ? ? ? 
PRD_001218 N6  N6  N 0 1 N N N 95.714 -13.530 48.331 1.732   -4.816 0.013  2R1 6  N    polymer 1 1 42  ? ? ? 
PRD_001218 C31 C31 C 0 1 N N N 95.423 -12.736 49.520 0.659   -5.690 -0.200 2R1 6  CA   polymer 1 1 43  ? ? ? 
PRD_001218 C32 C32 C 0 1 N N N 94.098 -12.988 50.147 -0.641  -5.143 -0.631 2R1 6  C    polymer 1 1 44  ? ? ? 
PRD_001218 O7  O7  O 0 1 N N N 93.050 -12.747 49.500 -0.643  -4.080 -1.244 2R1 6  O    polymer 1 1 45  ? ? ? 
PRD_001218 C33 C33 C 0 1 N N N 96.233 -11.759 50.017 0.813   -7.005 -0.055 2R1 6  CB   polymer 1 1 46  ? ? ? 
PRD_001218 C34 C34 C 0 1 N N R 95.949 -10.860 51.215 0.273   -7.947 -1.100 2R1 6  CG1  polymer 1 1 47  ? ? ? 
PRD_001218 C35 C35 C 0 1 N N N 96.849 -9.630  51.335 1.260   -8.528 -2.115 2R1 6  CD   polymer 1 1 48  ? ? ? 
PRD_001218 O8  O8  O 0 1 N N N 97.108 -10.716 52.243 0.309   -7.520 -2.464 2R1 6  OD1  polymer 1 1 49  ? ? ? 
PRD_001218 C36 C36 C 0 1 N N N 97.502 -11.425 49.325 1.529   -7.550 1.154  2R1 6  CG2  polymer 1 1 50  ? ? ? 
PRD_001218 O9  O9  O 0 1 N N N 96.843 -10.558 48.421 1.743   -6.498 2.096  2R1 6  OD2  polymer 1 1 51  ? ? ? 
PRD_001218 N7  N7  N 0 1 N N N 94.074 -13.433 51.406 -1.820  -5.755 -0.401 PRO 7  N    polymer 1 1 52  ? ? ? 
PRD_001218 C37 C37 C 0 1 N N S 92.827 -13.396 52.194 -3.123  -5.287 -0.879 PRO 7  CA   polymer 1 1 53  ? ? ? 
PRD_001218 C38 C38 C 0 1 N N N 92.025 -12.063 52.132 -3.393  -3.856 -0.476 PRO 7  C    polymer 1 1 54  ? ? ? 
PRD_001218 O10 O10 O 0 1 N N N 91.033 -11.906 52.861 -2.504  -3.176 -0.018 PRO 7  O    polymer 1 1 55  ? ? ? 
PRD_001218 C39 C39 C 0 1 N N N 93.314 -13.679 53.619 -4.216  -6.188 -0.288 PRO 7  CB   polymer 1 1 56  ? ? ? 
PRD_001218 C40 C40 C 0 1 N N N 94.539 -14.503 53.425 -3.501  -7.126 0.693  PRO 7  CG   polymer 1 1 57  ? ? ? 
PRD_001218 C41 C41 C 0 1 N N N 95.185 -14.065 52.139 -2.007  -6.989 0.371  PRO 7  CD   polymer 1 1 58  ? ? ? 
PRD_001218 N8  N8  N 0 1 N N N 92.476 -11.118 51.303 -4.611  -3.351 -0.616 2R3 8  N    polymer 1 1 59  ? ? ? 
PRD_001218 C42 C42 C 0 1 N N S 91.699 -9.936  50.957 -5.016  -1.960 -0.646 2R3 8  CA   polymer 1 1 60  ? ? ? 
PRD_001218 C43 C43 C 0 1 N N N 91.051 -10.218 49.616 -4.359  -1.246 -1.781 2R3 8  C    polymer 1 1 61  ? ? ? 
PRD_001218 O11 O11 O 0 1 N N N 91.755 -10.324 48.576 -4.468  -1.779 -2.895 2R3 8  O    polymer 1 1 62  ? ? ? 
PRD_001218 C44 C44 C 0 1 N N R 92.432 -8.579  50.813 -4.788  -1.287 0.701  2R3 8  CB   polymer 1 1 63  ? ? ? 
PRD_001218 O12 O12 O 0 1 N N N 93.850 -8.643  50.569 -4.286  -2.240 1.643  2R3 8  OB   polymer 1 1 64  ? ? ? 
PRD_001218 C45 C45 C 0 1 Y N N 92.055 -7.663  51.987 -6.090  -0.730 1.232  2R3 8  CG   polymer 1 1 65  ? ? ? 
PRD_001218 C46 C46 C 0 1 Y N N 91.107 -6.691  51.765 -6.113  0.531  1.800  2R3 8  CD2  polymer 1 1 66  ? ? ? 
PRD_001218 C47 C47 C 0 1 Y N N 92.583 -7.777  53.255 -7.248  -1.481 1.160  2R3 8  CD1  polymer 1 1 67  ? ? ? 
PRD_001218 C48 C48 C 0 1 Y N N 90.660 -5.799  52.731 -7.307  1.050  2.276  2R3 8  CE2  polymer 1 1 68  ? ? ? 
PRD_001218 C49 C49 C 0 1 Y N N 92.151 -6.897  54.241 -8.436  -0.967 1.648  2R3 8  CE1  polymer 1 1 69  ? ? ? 
PRD_001218 C50 C50 C 0 1 Y N N 91.202 -5.910  53.996 -8.472  0.303  2.204  2R3 8  CZ   polymer 1 1 70  ? ? ? 
PRD_001218 O13 O13 O 0 1 N N N 90.787 -5.060  54.995 -9.644  0.810  2.674  2R3 8  OH   polymer 1 1 71  ? ? ? 
PRD_001218 C51 C51 C 0 1 N N N 91.773 -4.970  56.029 -10.801 -0.022 2.564  2R3 8  CO   polymer 1 1 72  ? ? ? 
PRD_001218 N9  N9  N 0 1 N N N 89.730 -10.370 49.633 -3.657  -0.118 -1.757 MVA 9  N    polymer 1 1 73  ? ? ? 
PRD_001218 C52 C52 C 0 1 N N N 89.029 -10.639 50.890 -2.267  -0.083 -1.311 MVA 9  CN   polymer 1 1 74  ? ? ? 
PRD_001218 C53 C53 C 0 1 N N S 88.994 -10.298 48.376 -4.280  1.131  -2.240 MVA 9  CA   polymer 1 1 75  ? ? ? 
PRD_001218 C54 C54 C 0 1 N N N 88.035 -11.499 48.211 -5.800  1.024  -2.096 MVA 9  CB   polymer 1 1 76  ? ? ? 
PRD_001218 C55 C55 C 0 1 N N N 86.574 -11.063 48.271 -6.452  2.312  -2.605 MVA 9  CG1  polymer 1 1 77  ? ? ? 
PRD_001218 C56 C56 C 0 1 N N N 88.335 -12.240 46.917 -6.308  -0.163 -2.916 MVA 9  CG2  polymer 1 1 78  ? ? ? 
PRD_001218 C57 C57 C 0 1 N N N 88.262 -8.951  48.302 -3.779  2.305  -1.456 MVA 9  C    polymer 1 1 79  ? ? ? 
PRD_001218 O14 O14 O 0 1 N N N 87.791 -8.477  49.315 -3.624  2.177  -0.251 MVA 9  O    polymer 1 1 80  ? ? ? 
PRD_001218 O15 O15 O 0 1 N N N 89.711 -4.823  52.442 -7.312  2.322  2.794  2QY 10 OH   polymer 1 1 81  ? ? ? 
PRD_001218 N10 N10 N 0 1 N N N 88.099 -8.405  47.098 -3.507  3.505  -1.996 2QY 10 N    polymer 1 1 82  ? ? ? 
PRD_001218 C58 C58 C 0 1 N N N 89.379 -8.525  46.405 -3.909  3.789  -3.378 2QY 10 CN   polymer 1 1 83  ? ? ? 
PRD_001218 C59 C59 C 0 1 N N N 87.483 -7.100  46.767 -2.867  4.499  -1.254 2QY 10 CA   polymer 1 1 84  ? ? ? 
PRD_001218 C60 C60 C 0 1 N N N 86.759 -7.096  45.424 -1.684  5.182  -1.820 2QY 10 C    polymer 1 1 85  ? ? ? 
PRD_001218 O16 O16 O 0 1 N N N 85.604 -6.607  45.346 -1.598  5.403  -3.010 2QY 10 O    polymer 1 1 86  ? ? ? 
PRD_001218 C61 C61 C 0 1 N N N 87.429 -5.897  47.438 -3.230  4.870  -0.016 2QY 10 CB   polymer 1 1 87  ? ? ? 
PRD_001218 C62 C62 C 0 1 Y N N 88.039 -5.586  48.784 -4.373  4.339  0.721  2QY 10 CG   polymer 1 1 88  ? ? ? 
PRD_001218 C63 C63 C 0 1 Y N N 87.382 -5.959  49.960 -4.221  4.109  2.106  2QY 10 CD2  polymer 1 1 89  ? ? ? 
PRD_001218 C64 C64 C 0 1 Y N N 89.241 -4.909  48.827 -5.590  4.044  0.113  2QY 10 CD1  polymer 1 1 90  ? ? ? 
PRD_001218 C65 C65 C 0 1 Y N N 87.961 -5.713  51.188 -5.234  3.504  2.816  2QY 10 CE2  polymer 1 1 91  ? ? ? 
PRD_001218 C66 C66 C 0 1 Y N N 89.792 -4.627  50.050 -6.595  3.439  0.830  2QY 10 CE1  polymer 1 1 92  ? ? ? 
PRD_001218 C67 C67 C 0 1 Y N N 89.164 -5.050  51.220 -6.393  3.119  2.167  2QY 10 CZ   polymer 1 1 93  ? ? ? 
PRD_001218 H1  H1  H 0 1 N N N 85.632 -8.821  41.748 -0.578  7.317  1.103  2QZ 1  H8   polymer 1 1 94  ? ? ? 
PRD_001218 H2  H2  H 0 1 N N N 86.856 -8.063  40.674 -0.105  8.988  0.713  2QZ 1  H3   polymer 1 1 95  ? ? ? 
PRD_001218 H3  H3  H 0 1 N N N 85.964 -9.524  40.129 -0.513  7.851  -0.594 2QZ 1  H4   polymer 1 1 96  ? ? ? 
PRD_001218 H4  H4  H 0 1 N N N 89.260 -10.738 40.948 3.080   7.469  1.510  2QZ 1  H5   polymer 1 1 97  ? ? ? 
PRD_001218 H5  H5  H 0 1 N N N 87.995 -10.597 39.680 1.855   8.657  2.016  2QZ 1  H6   polymer 1 1 98  ? ? ? 
PRD_001218 H6  H6  H 0 1 N N N 88.888 -9.136  40.225 1.587   6.922  2.309  2QZ 1  H7   polymer 1 1 99  ? ? ? 
PRD_001218 H7  H7  H 0 1 N N N 88.493 -8.274  42.420 1.159   5.459  0.552  2QZ 1  HA   polymer 1 1 100 ? ? ? 
PRD_001218 H8  H8  H 0 1 N N N 86.129 -8.735  43.310 0.501   6.964  -1.959 2QZ 1  H9   polymer 1 1 101 ? ? ? 
PRD_001218 H9  H9  H 0 1 N N N 85.984 -9.767  45.519 1.225   3.999  -1.846 2QZ 1  H10  polymer 1 1 102 ? ? ? 
PRD_001218 H10 H10 H 0 1 N N N 86.247 -10.864 44.122 0.518   4.837  -3.248 2QZ 1  H11  polymer 1 1 103 ? ? ? 
PRD_001218 H11 H11 H 0 1 N N N 87.610 -10.471 45.223 2.154   5.260  -2.691 2QZ 1  H12  polymer 1 1 104 ? ? ? 
PRD_001218 H12 H12 H 0 1 N N N 88.206 -11.749 43.019 2.999   4.090  0.299  VAL 2  H    polymer 1 1 105 ? ? ? 
PRD_001218 H13 H13 H 0 1 N N N 90.067 -12.404 44.871 5.075   4.790  -1.587 VAL 2  HA   polymer 1 1 106 ? ? ? 
PRD_001218 H14 H14 H 0 1 N N N 89.067 -14.221 43.819 5.620   4.956  1.418  VAL 2  HB   polymer 1 1 107 ? ? ? 
PRD_001218 H15 H15 H 0 0 N N N 89.082 -14.622 41.368 7.462   5.304  -0.991 VAL 2  HG11 polymer 1 1 108 ? ? ? 
PRD_001218 H16 H16 H 0 0 N N N 88.337 -13.043 41.789 7.920   5.553  0.711  VAL 2  HG12 polymer 1 1 109 ? ? ? 
PRD_001218 H17 H17 H 0 0 N N N 90.009 -13.102 41.134 7.477   3.928  0.137  VAL 2  HG13 polymer 1 1 110 ? ? ? 
PRD_001218 H18 H18 H 0 0 N N N 90.857 -15.584 42.782 4.496   6.967  0.557  VAL 2  HG21 polymer 1 1 111 ? ? ? 
PRD_001218 H19 H19 H 0 0 N N N 91.865 -14.109 42.596 6.209   7.326  0.881  VAL 2  HG22 polymer 1 1 112 ? ? ? 
PRD_001218 H20 H20 H 0 0 N N N 91.442 -14.706 44.236 5.655   7.062  -0.790 VAL 2  HG23 polymer 1 1 113 ? ? ? 
PRD_001218 H21 H21 H 0 1 N N N 92.169 -12.156 45.285 6.735   2.939  -1.727 004 3  H    polymer 1 1 114 ? ? ? 
PRD_001218 H22 H22 H 0 1 N N N 93.871 -11.484 42.938 8.084   1.393  -0.677 004 3  HA   polymer 1 1 115 ? ? ? 
PRD_001218 H23 H23 H 0 1 N N N 95.543 -7.134  46.249 7.135   1.966  5.005  004 3  HE   polymer 1 1 116 ? ? ? 
PRD_001218 H24 H24 H 0 1 N N N 94.929 -7.210  43.860 5.327   0.683  3.933  004 3  HD1  polymer 1 1 117 ? ? ? 
PRD_001218 H25 H25 H 0 1 N N N 95.337 -9.159  47.630 8.907   2.982  3.628  004 3  HD2  polymer 1 1 118 ? ? ? 
PRD_001218 H26 H26 H 0 1 N N N 94.152 -9.327  42.876 5.288   0.421  1.485  004 3  HG1  polymer 1 1 119 ? ? ? 
PRD_001218 H27 H27 H 0 1 N N N 94.580 -11.288 46.649 8.868   2.718  1.181  004 3  HG2  polymer 1 1 120 ? ? ? 
PRD_001218 H28 H28 H 0 1 N N N 96.627 -15.072 43.373 6.067   -2.247 -2.116 PRO 4  HA   polymer 1 1 121 ? ? ? 
PRD_001218 H29 H29 H 0 1 N N N 98.561 -12.704 43.205 7.741   -4.158 -0.793 PRO 4  HB2  polymer 1 1 122 ? ? ? 
PRD_001218 H30 H30 H 0 1 N N N 98.628 -14.277 42.339 7.872   -3.582 -2.472 PRO 4  HB3  polymer 1 1 123 ? ? ? 
PRD_001218 H31 H31 H 0 1 N N N 97.762 -12.057 41.098 9.604   -2.959 -0.217 PRO 4  HG2  polymer 1 1 124 ? ? ? 
PRD_001218 H32 H32 H 0 1 N N N 96.987 -13.649 40.795 9.765   -2.409 -1.906 PRO 4  HG3  polymer 1 1 125 ? ? ? 
PRD_001218 H33 H33 H 0 1 N N N 95.053 -12.564 41.449 9.085   -0.341 -1.278 PRO 4  HD2  polymer 1 1 126 ? ? ? 
PRD_001218 H34 H34 H 0 1 N N N 95.955 -11.275 42.316 8.854   -0.906 0.394  PRO 4  HD3  polymer 1 1 127 ? ? ? 
PRD_001218 H35 H35 H 0 1 N N N 99.312 -15.061 44.514 4.850   -3.405 -2.375 MVA 5  HN1  polymer 1 1 128 ? ? ? 
PRD_001218 H36 H36 H 0 1 N N N 99.636 -15.321 46.261 4.140   -4.938 -1.816 MVA 5  HN2  polymer 1 1 129 ? ? ? 
PRD_001218 H37 H37 H 0 1 N N N 98.794 -16.588 45.306 3.180   -3.440 -1.759 MVA 5  HN3  polymer 1 1 130 ? ? ? 
PRD_001218 H38 H38 H 0 1 N N N 95.759 -15.104 46.561 4.668   -4.598 1.547  MVA 5  HA   polymer 1 1 131 ? ? ? 
PRD_001218 H39 H39 H 0 1 N N N 97.877 -16.958 47.625 2.611   -2.443 0.909  MVA 5  HB   polymer 1 1 132 ? ? ? 
PRD_001218 H40 H40 H 0 0 N N N 95.997 -17.996 48.881 2.989   -4.136 3.421  MVA 5  HG11 polymer 1 1 133 ? ? ? 
PRD_001218 H41 H41 H 0 0 N N N 96.307 -16.311 49.423 1.854   -2.776 3.247  MVA 5  HG12 polymer 1 1 134 ? ? ? 
PRD_001218 H42 H42 H 0 0 N N N 94.914 -16.667 48.347 1.625   -4.255 2.284  MVA 5  HG13 polymer 1 1 135 ? ? ? 
PRD_001218 H43 H43 H 0 0 N N N 96.431 -18.649 46.525 4.770   -1.493 1.428  MVA 5  HG21 polymer 1 1 136 ? ? ? 
PRD_001218 H44 H44 H 0 0 N N N 95.353 -17.338 45.937 3.778   -1.358 2.900  MVA 5  HG22 polymer 1 1 137 ? ? ? 
PRD_001218 H45 H45 H 0 0 N N N 97.047 -17.440 45.349 5.014   -2.633 2.773  MVA 5  HG23 polymer 1 1 138 ? ? ? 
PRD_001218 H46 H46 H 0 1 N N N 95.062 -13.491 47.574 1.557   -3.868 -0.194 2R1 6  H    polymer 1 1 139 ? ? ? 
PRD_001218 H47 H47 H 0 1 N N N 94.917 -10.793 51.589 -0.560  -8.575 -0.785 2R1 6  H48  polymer 1 1 140 ? ? ? 
PRD_001218 H48 H48 H 0 1 N N N 97.572 -9.409  50.536 2.306   -8.232 -2.033 2R1 6  H49  polymer 1 1 141 ? ? ? 
PRD_001218 H49 H49 H 0 1 N N N 96.431 -8.689  51.722 1.082   -9.541 -2.474 2R1 6  H50  polymer 1 1 142 ? ? ? 
PRD_001218 H50 H50 H 0 1 N N N 97.979 -12.289 48.839 0.922   -8.331 1.613  2R1 6  H51  polymer 1 1 143 ? ? ? 
PRD_001218 H51 H51 H 0 1 N N N 98.234 -10.916 49.969 2.489   -7.968 0.850  2R1 6  H52  polymer 1 1 144 ? ? ? 
PRD_001218 H52 H52 H 0 1 N N N 97.478 -10.183 47.822 2.264   -6.760 2.867  2R1 6  H53  polymer 1 1 145 ? ? ? 
PRD_001218 H53 H53 H 0 1 N N N 92.166 -14.216 51.876 -3.151  -5.356 -1.972 PRO 7  HA   polymer 1 1 146 ? ? ? 
PRD_001218 H54 H54 H 0 1 N N N 93.552 -12.742 54.144 -4.956  -5.588 0.241  PRO 7  HB2  polymer 1 1 147 ? ? ? 
PRD_001218 H55 H55 H 0 1 N N N 92.555 -14.235 54.188 -4.698  -6.761 -1.081 PRO 7  HB3  polymer 1 1 148 ? ? ? 
PRD_001218 H56 H56 H 0 1 N N N 95.232 -14.347 54.265 -3.692  -6.819 1.721  PRO 7  HG2  polymer 1 1 149 ? ? ? 
PRD_001218 H57 H57 H 0 1 N N N 94.269 -15.568 53.365 -3.825  -8.154 0.538  PRO 7  HG3  polymer 1 1 150 ? ? ? 
PRD_001218 H58 H58 H 0 1 N N N 95.585 -14.927 51.584 -1.688  -7.851 -0.220 PRO 7  HD2  polymer 1 1 151 ? ? ? 
PRD_001218 H59 H59 H 0 1 N N N 95.994 -13.344 52.329 -1.441  -6.943 1.301  PRO 7  HD3  polymer 1 1 152 ? ? ? 
PRD_001218 H60 H60 H 0 1 N N N 93.386 -11.227 50.903 -5.325  -3.996 -0.754 2R3 8  H    polymer 1 1 153 ? ? ? 
PRD_001218 H61 H61 H 0 1 N N N 90.900 -9.806  51.701 -6.110  -1.944 -0.845 2R3 8  HA   polymer 1 1 154 ? ? ? 
PRD_001218 H62 H62 H 0 1 N N N 91.988 -8.107  49.924 -4.077  -0.471 0.601  2R3 8  H63  polymer 1 1 155 ? ? ? 
PRD_001218 H63 H63 H 0 1 N N N 94.200 -7.763  50.497 -4.120  -1.873 2.522  2R3 8  H64  polymer 1 1 156 ? ? ? 
PRD_001218 H64 H64 H 0 1 N N N 90.683 -6.617  50.775 -5.197  1.101  1.872  2R3 8  H65  polymer 1 1 157 ? ? ? 
PRD_001218 H65 H65 H 0 1 N N N 93.318 -8.536  53.479 -7.230  -2.471 0.723  2R3 8  H66  polymer 1 1 158 ? ? ? 
PRD_001218 H66 H66 H 0 1 N N N 92.568 -6.983  55.234 -9.339  -1.557 1.595  2R3 8  H67  polymer 1 1 159 ? ? ? 
PRD_001218 H67 H67 H 0 1 N N N 91.420 -4.286  56.815 -10.638 -0.946 3.119  2R3 8  H68  polymer 1 1 160 ? ? ? 
PRD_001218 H68 H68 H 0 1 N N N 91.944 -5.967  56.460 -11.665 0.501  2.974  2R3 8  H69  polymer 1 1 161 ? ? ? 
PRD_001218 H69 H69 H 0 1 N N N 92.714 -4.587  55.606 -10.982 -0.255 1.515  2R3 8  H70  polymer 1 1 162 ? ? ? 
PRD_001218 H70 H70 H 0 1 N N N 89.753 -10.654 51.718 -1.952  -1.087 -1.028 MVA 9  HN1  polymer 1 1 163 ? ? ? 
PRD_001218 H71 H71 H 0 1 N N N 88.283 -9.851  51.069 -1.635  0.281  -2.121 MVA 9  HN2  polymer 1 1 164 ? ? ? 
PRD_001218 H72 H72 H 0 1 N N N 88.524 -11.614 50.827 -2.178  0.583  -0.453 MVA 9  HN3  polymer 1 1 165 ? ? ? 
PRD_001218 H73 H73 H 0 1 N N N 89.714 -10.332 47.545 -4.030  1.230  -3.297 MVA 9  HA   polymer 1 1 166 ? ? ? 
PRD_001218 H74 H74 H 0 1 N N N 88.217 -12.189 49.048 -6.057  0.878  -1.047 MVA 9  HB   polymer 1 1 167 ? ? ? 
PRD_001218 H75 H75 H 0 0 N N N 85.923 -11.942 48.150 -7.516  2.299  -2.366 MVA 9  HG11 polymer 1 1 168 ? ? ? 
PRD_001218 H76 H76 H 0 0 N N N 86.373 -10.589 49.243 -5.982  3.171  -2.127 MVA 9  HG12 polymer 1 1 169 ? ? ? 
PRD_001218 H77 H77 H 0 0 N N N 86.373 -10.344 47.463 -6.323  2.381  -3.686 MVA 9  HG13 polymer 1 1 170 ? ? ? 
PRD_001218 H78 H78 H 0 0 N N N 87.646 -13.091 46.813 -6.205  -1.078 -2.332 MVA 9  HG21 polymer 1 1 171 ? ? ? 
PRD_001218 H79 H79 H 0 0 N N N 88.205 -11.557 46.065 -7.358  -0.009 -3.167 MVA 9  HG22 polymer 1 1 172 ? ? ? 
PRD_001218 H80 H80 H 0 0 N N N 89.371 -12.608 46.937 -5.724  -0.249 -3.832 MVA 9  HG23 polymer 1 1 173 ? ? ? 
PRD_001218 H81 H81 H 0 1 N N N 89.839 -9.494  46.649 -4.912  4.215  -3.385 2QY 10 H82  polymer 1 1 174 ? ? ? 
PRD_001218 H82 H82 H 0 1 N N N 89.215 -8.460  45.319 -3.210  4.498  -3.822 2QY 10 H83  polymer 1 1 175 ? ? ? 
PRD_001218 H83 H83 H 0 1 N N N 90.047 -7.711  46.725 -3.903  2.864  -3.955 2QY 10 H84  polymer 1 1 176 ? ? ? 
PRD_001218 H84 H84 H 0 1 N N N 86.895 -5.094  46.951 -2.610  5.630  0.483  2QY 10 H85  polymer 1 1 177 ? ? ? 
PRD_001218 H85 H85 H 0 1 N N N 86.417 -6.442  49.907 -3.310  4.400  2.606  2QY 10 H86  polymer 1 1 178 ? ? ? 
PRD_001218 H86 H86 H 0 1 N N N 89.737 -4.608  47.916 -5.754  4.305  -0.923 2QY 10 H87  polymer 1 1 179 ? ? ? 
PRD_001218 H87 H87 H 0 1 N N N 87.481 -6.033  52.101 -5.121  3.335  3.878  2QY 10 H88  polymer 1 1 180 ? ? ? 
PRD_001218 H88 H88 H 0 1 N N N 90.718 -4.074  50.107 -7.536  3.210  0.353  2QY 10 H89  polymer 1 1 181 ? ? ? 
# 
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_001218 C2  N1  SING N N 1   
PRD_001218 C1  N1  SING N N 2   
PRD_001218 N1  C3  SING N N 3   
PRD_001218 C3  C4  SING N N 4   
PRD_001218 C3  C5  SING N N 5   
PRD_001218 C4  O1  DOUB N N 6   
PRD_001218 C5  O2  SING N N 7   
PRD_001218 C5  C6  SING N N 8   
PRD_001218 C1  H1  SING N N 9   
PRD_001218 C1  H2  SING N N 10  
PRD_001218 C1  H3  SING N N 11  
PRD_001218 C2  H4  SING N N 12  
PRD_001218 C2  H5  SING N N 13  
PRD_001218 C2  H6  SING N N 14  
PRD_001218 C3  H7  SING N N 15  
PRD_001218 C5  H8  SING N N 16  
PRD_001218 C6  H9  SING N N 17  
PRD_001218 C6  H10 SING N N 18  
PRD_001218 C6  H11 SING N N 19  
PRD_001218 N2  C7  SING N N 20  
PRD_001218 N2  H12 SING N N 21  
PRD_001218 C7  C8  SING N N 22  
PRD_001218 C7  C9  SING N N 23  
PRD_001218 C7  H13 SING N N 24  
PRD_001218 C8  O3  DOUB N N 25  
PRD_001218 C9  C10 SING N N 26  
PRD_001218 C9  C11 SING N N 27  
PRD_001218 C9  H14 SING N N 28  
PRD_001218 C10 H15 SING N N 29  
PRD_001218 C10 H16 SING N N 30  
PRD_001218 C10 H17 SING N N 31  
PRD_001218 C11 H18 SING N N 32  
PRD_001218 C11 H19 SING N N 33  
PRD_001218 C11 H20 SING N N 34  
PRD_001218 C12 O4  DOUB N N 35  
PRD_001218 N3  H21 SING N N 36  
PRD_001218 C13 C12 SING N N 37  
PRD_001218 C13 N3  SING N N 38  
PRD_001218 C13 C14 SING N N 39  
PRD_001218 C13 H22 SING N N 40  
PRD_001218 C14 C18 SING Y N 41  
PRD_001218 C15 C16 SING Y N 42  
PRD_001218 C15 H23 SING N N 43  
PRD_001218 C16 H24 SING N N 44  
PRD_001218 C17 C15 DOUB Y N 45  
PRD_001218 C17 H25 SING N N 46  
PRD_001218 C18 C16 DOUB Y N 47  
PRD_001218 C18 H26 SING N N 48  
PRD_001218 C19 C14 DOUB Y N 49  
PRD_001218 C19 C17 SING Y N 50  
PRD_001218 C19 H27 SING N N 51  
PRD_001218 N4  C20 SING N N 52  
PRD_001218 N4  C24 SING N N 53  
PRD_001218 C20 C21 SING N N 54  
PRD_001218 C20 C22 SING N N 55  
PRD_001218 C20 H28 SING N N 56  
PRD_001218 C21 O5  DOUB N N 57  
PRD_001218 C22 C23 SING N N 58  
PRD_001218 C22 H29 SING N N 59  
PRD_001218 C22 H30 SING N N 60  
PRD_001218 C23 C24 SING N N 61  
PRD_001218 C23 H31 SING N N 62  
PRD_001218 C23 H32 SING N N 63  
PRD_001218 C24 H33 SING N N 64  
PRD_001218 C24 H34 SING N N 65  
PRD_001218 N5  C25 SING N N 66  
PRD_001218 N5  C26 SING N N 67  
PRD_001218 C25 H35 SING N N 68  
PRD_001218 C25 H36 SING N N 69  
PRD_001218 C25 H37 SING N N 70  
PRD_001218 C26 C27 SING N N 71  
PRD_001218 C26 C30 SING N N 72  
PRD_001218 C26 H38 SING N N 73  
PRD_001218 C27 C28 SING N N 74  
PRD_001218 C27 C29 SING N N 75  
PRD_001218 C27 H39 SING N N 76  
PRD_001218 C28 H40 SING N N 77  
PRD_001218 C28 H41 SING N N 78  
PRD_001218 C28 H42 SING N N 79  
PRD_001218 C29 H43 SING N N 80  
PRD_001218 C29 H44 SING N N 81  
PRD_001218 C29 H45 SING N N 82  
PRD_001218 C30 O6  DOUB N N 83  
PRD_001218 N6  C31 SING N N 84  
PRD_001218 O9  C36 SING N N 85  
PRD_001218 C36 C33 SING N N 86  
PRD_001218 O7  C32 DOUB N N 87  
PRD_001218 C31 C33 DOUB N E 88  
PRD_001218 C31 C32 SING N N 89  
PRD_001218 C33 C34 SING N N 90  
PRD_001218 C34 C35 SING N N 91  
PRD_001218 C34 O8  SING N N 92  
PRD_001218 C35 O8  SING N N 93  
PRD_001218 N6  H46 SING N N 94  
PRD_001218 C34 H47 SING N N 95  
PRD_001218 C35 H48 SING N N 96  
PRD_001218 C35 H49 SING N N 97  
PRD_001218 C36 H50 SING N N 98  
PRD_001218 C36 H51 SING N N 99  
PRD_001218 O9  H52 SING N N 100 
PRD_001218 N7  C37 SING N N 101 
PRD_001218 N7  C41 SING N N 102 
PRD_001218 C37 C38 SING N N 103 
PRD_001218 C37 C39 SING N N 104 
PRD_001218 C37 H53 SING N N 105 
PRD_001218 C38 O10 DOUB N N 106 
PRD_001218 C39 C40 SING N N 107 
PRD_001218 C39 H54 SING N N 108 
PRD_001218 C39 H55 SING N N 109 
PRD_001218 C40 C41 SING N N 110 
PRD_001218 C40 H56 SING N N 111 
PRD_001218 C40 H57 SING N N 112 
PRD_001218 C41 H58 SING N N 113 
PRD_001218 C41 H59 SING N N 114 
PRD_001218 O11 C43 DOUB N N 115 
PRD_001218 C43 C42 SING N N 116 
PRD_001218 O12 C44 SING N N 117 
PRD_001218 C44 C42 SING N N 118 
PRD_001218 C44 C45 SING N N 119 
PRD_001218 C42 N8  SING N N 120 
PRD_001218 C46 C45 DOUB Y N 121 
PRD_001218 C46 C48 SING Y N 122 
PRD_001218 C45 C47 SING Y N 123 
PRD_001218 C48 C50 DOUB Y N 124 
PRD_001218 C47 C49 DOUB Y N 125 
PRD_001218 C50 C49 SING Y N 126 
PRD_001218 C50 O13 SING N N 127 
PRD_001218 O13 C51 SING N N 128 
PRD_001218 N8  H60 SING N N 129 
PRD_001218 C42 H61 SING N N 130 
PRD_001218 C44 H62 SING N N 131 
PRD_001218 O12 H63 SING N N 132 
PRD_001218 C46 H64 SING N N 133 
PRD_001218 C47 H65 SING N N 134 
PRD_001218 C49 H66 SING N N 135 
PRD_001218 C51 H67 SING N N 136 
PRD_001218 C51 H68 SING N N 137 
PRD_001218 C51 H69 SING N N 138 
PRD_001218 N9  C52 SING N N 139 
PRD_001218 N9  C53 SING N N 140 
PRD_001218 C52 H70 SING N N 141 
PRD_001218 C52 H71 SING N N 142 
PRD_001218 C52 H72 SING N N 143 
PRD_001218 C53 C54 SING N N 144 
PRD_001218 C53 C57 SING N N 145 
PRD_001218 C53 H73 SING N N 146 
PRD_001218 C54 C55 SING N N 147 
PRD_001218 C54 C56 SING N N 148 
PRD_001218 C54 H74 SING N N 149 
PRD_001218 C55 H75 SING N N 150 
PRD_001218 C55 H76 SING N N 151 
PRD_001218 C55 H77 SING N N 152 
PRD_001218 C56 H78 SING N N 153 
PRD_001218 C56 H79 SING N N 154 
PRD_001218 C56 H80 SING N N 155 
PRD_001218 C57 O14 DOUB N N 156 
PRD_001218 O16 C60 DOUB N N 157 
PRD_001218 C60 C59 SING N N 158 
PRD_001218 C58 N10 SING N N 159 
PRD_001218 C59 N10 SING N N 160 
PRD_001218 C59 C61 DOUB N Z 161 
PRD_001218 C61 C62 SING N N 162 
PRD_001218 C62 C64 DOUB Y N 163 
PRD_001218 C62 C63 SING Y N 164 
PRD_001218 C64 C66 SING Y N 165 
PRD_001218 C63 C65 DOUB Y N 166 
PRD_001218 C66 C67 DOUB Y N 167 
PRD_001218 C65 C67 SING Y N 168 
PRD_001218 C67 O15 SING N N 169 
PRD_001218 C58 H81 SING N N 170 
PRD_001218 C58 H82 SING N N 171 
PRD_001218 C58 H83 SING N N 172 
PRD_001218 C61 H84 SING N N 173 
PRD_001218 C63 H85 SING N N 174 
PRD_001218 C64 H86 SING N N 175 
PRD_001218 C65 H87 SING N N 176 
PRD_001218 C66 H88 SING N N 177 
PRD_001218 C4  N2  SING N N 178 
PRD_001218 O2  C60 SING N N 179 
PRD_001218 C8  N3  SING N N 180 
PRD_001218 C12 N4  SING N N 181 
PRD_001218 C21 N5  SING N N 182 
PRD_001218 C30 N6  SING N N 183 
PRD_001218 C32 N7  SING N N 184 
PRD_001218 C38 N8  SING N N 185 
PRD_001218 C43 N9  SING N N 186 
PRD_001218 C48 O15 SING N N 187 
PRD_001218 C57 N10 SING N N 188 
# 
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_001218 SMILES           ACDLabs              12.01 "O=C4OC(C)C(N(C)C)C(=O)NC(C(=O)NC(c1ccccc1)C(=O)N2CCCC2C(=O)N(C)C(C(=O)N\C(=C(/CO)C3OC3)C(=O)N8C(C(=O)NC6C(=O)N(C)C(C(=O)N(C4=Cc7ccc(Oc5c(OC)ccc(c5)C6O)cc7)C)C(C)C)CCC8)C(C)C)C(C)C"                                                                                                                                                                                                                                                                                       
PRD_001218 InChI            InChI                1.03  "InChI=1S/C67H88N10O16/c1-35(2)50-59(81)69-51(40-19-15-14-16-20-40)64(86)77-30-18-22-45(77)62(84)74(11)54(36(3)4)60(82)70-52(43(33-78)49-34-91-49)65(87)76-29-17-21-44(76)58(80)71-53-57(79)41-25-28-47(90-13)48(32-41)93-42-26-23-39(24-27-42)31-46(67(89)92-38(7)56(72(8)9)61(83)68-50)73(10)66(88)55(37(5)6)75(12)63(53)85/h14-16,19-20,23-28,31-32,35-38,44-45,49-51,53-57,78-79H,17-18,21-22,29-30,33-34H2,1-13H3,(H,68,83)(H,69,81)(H,70,82)(H,71,80)/b46-31?,52-43+" 
PRD_001218 InChIKey         InChI                1.03  RSUZULAECJTHIX-HMGAAVKQSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                 
PRD_001218 SMILES_CANONICAL CACTVS               3.385 "COc1ccc2cc1Oc3ccc(cc3)\C=C4/N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)C(/NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)OC4=O)N(C)C)C(C)C)c7ccccc7)=C(CO)\[C@@H]8CO8)[C@@H]2O"                                                                                                                                                                                                                                     
PRD_001218 SMILES           CACTVS               3.385 "COc1ccc2cc1Oc3ccc(cc3)C=C4N(C)C(=O)[CH](C(C)C)N(C)C(=O)[CH](NC(=O)[CH]5CCCN5C(=O)C(NC(=O)[CH](C(C)C)N(C)C(=O)[CH]6CCCN6C(=O)[CH](NC(=O)[CH](NC(=O)[CH]([CH](C)OC4=O)N(C)C)C(C)C)c7ccccc7)=C(CO)[CH]8CO8)[CH]2O"                                                                                                                                                                                                                                                            
PRD_001218 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N/C(=C(\CO)/[C@@H]3CO3)/C(=O)N4CCC[C@H]4C(=O)N[C@H]5[C@@H](c6ccc(c(c6)Oc7ccc(cc7)/C=C(/C(=O)O1)\N(C(=O)[C@@H](N(C5=O)C)C(C)C)C)OC)O)C(C)C)C)c8ccccc8)C(C)C)N(C)C"                                                                                                                                                                                                                                 
PRD_001218 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)NC(=C(CO)C3CO3)C(=O)N4CCCC4C(=O)NC5C(c6ccc(c(c6)Oc7ccc(cc7)C=C(C(=O)O1)N(C(=O)C(N(C5=O)C)C(C)C)C)OC)O)C(C)C)C)c8ccccc8)C(C)C)N(C)C"                                                                                                                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           PRD_001218 
_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,4S,10E,13S,16S,22S,25R,28R,29R,32Z,44R,47R)-28-(dimethylamino)-44-hydroxy-10-{2-hydroxy-1-[(2R)-oxiran-2-yl]ethylidene}-40-methoxy-14,29,46,49-tetramethyl-22-phenyl-13,25,47-tri(propan-2-yl)-30,38-dioxa-2,8,11,14,20,23,26,46,49-nonaazahexacyclo[30.12.5.2~34,37~.1~39,43~.0~4,8~.0~16,20~]dopentaconta-32,34,36,39(50),40,42,51-heptaene-3,9,12,15,21,24,27,31,45,48-decone (non-preferred name)" 
# 
