data_PRDCC_000006
# 
_chem_comp.id                                    PRD_000006 
_chem_comp.name                                  "8-Fluoro-Actinomycin D" 
_chem_comp.formula                               "C62 H85 F N12 O16" 
_chem_comp.formula_weight                        1273.408 
_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_000006 N1  N1  N 0 1 N N N 4.022  21.373 9.995  -2.895  0.449  -0.471 THR 1  N     polymer 1 1 1   ? ? ? 
PRD_000006 C1  C1  C 0 1 N N S 3.807  19.985 9.582  -2.879  0.041  0.936  THR 1  CA    polymer 1 1 2   ? ? ? 
PRD_000006 C2  C2  C 0 1 N N N 4.771  19.056 10.274 -3.918  -1.027 1.161  THR 1  C     polymer 1 1 3   ? ? ? 
PRD_000006 O1  O1  O 0 1 N N N 5.860  19.467 10.665 -4.879  -0.816 1.870  THR 1  O     polymer 1 1 4   ? ? ? 
PRD_000006 C3  C3  C 0 1 N N R 3.959  19.739 8.072  -3.191  1.250  1.821  THR 1  CB    polymer 1 1 5   ? ? ? 
PRD_000006 O2  O2  O 0 1 N N N 5.220  20.318 7.679  -4.500  1.777  1.479  THR 1  OG1   polymer 1 1 6   ? ? ? 
PRD_000006 C4  C4  C 0 1 N N N 2.855  20.363 7.238  -2.132  2.332  1.597  THR 1  CG2   polymer 1 1 7   ? ? ? 
PRD_000006 N2  N2  N 0 1 N N N 4.342  17.807 10.449 -3.754  -2.241 0.548  DVA 2  N     polymer 1 1 8   ? ? ? 
PRD_000006 C5  C5  C 0 1 N N R 5.248  16.740 10.844 -4.836  -3.218 0.826  DVA 2  CA    polymer 1 1 9   ? ? ? 
PRD_000006 C6  C6  C 0 1 N N N 4.804  15.408 10.189 -4.755  -4.375 -0.172 DVA 2  CB    polymer 1 1 10  ? ? ? 
PRD_000006 C7  C7  C 0 1 N N N 5.755  14.251 10.466 -5.003  -3.847 -1.586 DVA 2  CG1   polymer 1 1 11  ? ? ? 
PRD_000006 C8  C8  C 0 1 N N N 4.588  15.535 8.684  -3.367  -5.013 -0.101 DVA 2  CG2   polymer 1 1 12  ? ? ? 
PRD_000006 C9  C9  C 0 1 N N N 5.354  16.631 12.366 -6.159  -2.511 0.678  DVA 2  C     polymer 1 1 13  ? ? ? 
PRD_000006 O3  O3  O 0 1 N N N 4.374  16.215 12.989 -6.195  -1.300 0.623  DVA 2  O     polymer 1 1 14  ? ? ? 
PRD_000006 N3  N3  N 0 1 N N N 6.449  17.008 13.045 -7.302  -3.221 0.606  PRO 3  N     polymer 1 1 15  ? ? ? 
PRD_000006 C10 C10 C 0 1 N N S 7.661  17.599 12.471 -8.644  -2.653 0.453  PRO 3  CA    polymer 1 1 16  ? ? ? 
PRD_000006 C11 C11 C 0 1 N N N 8.519  16.632 11.653 -8.790  -1.449 1.349  PRO 3  C     polymer 1 1 17  ? ? ? 
PRD_000006 O4  O4  O 0 1 N N N 8.637  15.472 12.055 -8.655  -1.550 2.550  PRO 3  O     polymer 1 1 18  ? ? ? 
PRD_000006 C12 C12 C 0 1 N N N 8.414  18.048 13.702 -9.658  -3.730 0.858  PRO 3  CB    polymer 1 1 19  ? ? ? 
PRD_000006 C13 C13 C 0 1 N N N 7.378  18.182 14.779 -8.856  -5.029 1.027  PRO 3  CG    polymer 1 1 20  ? ? ? 
PRD_000006 C14 C14 C 0 1 N N N 6.555  16.949 14.497 -7.406  -4.680 0.670  PRO 3  CD    polymer 1 1 21  ? ? ? 
PRD_000006 N4  N4  N 0 1 N N N 9.140  17.045 10.533 -9.078  -0.239 0.775  SAR 4  N     polymer 1 1 22  ? ? ? 
PRD_000006 C15 C15 C 0 1 N N N 9.112  18.394 9.983  -9.173  0.889  1.734  SAR 4  CA    polymer 1 1 23  ? ? ? 
PRD_000006 C16 C16 C 0 1 N N N 8.205  18.558 8.763  -8.120  1.906  1.374  SAR 4  C     polymer 1 1 24  ? ? ? 
PRD_000006 O5  O5  O 0 1 N N N 7.395  17.663 8.509  -7.954  2.237  0.219  SAR 4  O     polymer 1 1 25  ? ? ? 
PRD_000006 C17 C17 C 0 1 N N N 9.945  16.092 9.777  -9.277  -0.073 -0.667 SAR 4  CN    polymer 1 1 26  ? ? ? 
PRD_000006 N5  N5  N 0 1 N N N 8.268  19.654 7.982  -7.358  2.448  2.365  MVA 5  N     polymer 1 1 27  ? ? ? 
PRD_000006 C18 C18 C 0 1 N N N 9.081  20.784 8.414  -7.565  2.112  3.776  MVA 5  CN    polymer 1 1 28  ? ? ? 
PRD_000006 C19 C19 C 0 1 N N S 7.509  19.926 6.762  -6.309  3.396  1.932  MVA 5  CA    polymer 1 1 29  ? ? ? 
PRD_000006 C20 C20 C 0 1 N N N 8.302  19.390 5.518  -6.460  4.713  2.696  MVA 5  CB    polymer 1 1 30  ? ? ? 
PRD_000006 C21 C21 C 0 1 N N N 8.299  17.871 5.340  -5.462  5.736  2.152  MVA 5  CG1   polymer 1 1 31  ? ? ? 
PRD_000006 C22 C22 C 0 1 N N N 7.898  20.129 4.248  -7.884  5.245  2.518  MVA 5  CG2   polymer 1 1 32  ? ? ? 
PRD_000006 C23 C23 C 0 1 N N N 6.011  19.579 6.808  -4.959  2.794  2.224  MVA 5  C     polymer 1 1 33  ? ? ? 
PRD_000006 O6  O6  O 0 1 N N N 5.462  18.950 5.898  -4.290  3.227  3.132  MVA 5  O     polymer 1 1 34  ? ? ? 
PRD_000006 C24 C24 C 0 1 Y N N 3.002  23.495 10.495 -2.032  0.304  -2.750 PXF 6  C1    polymer 1 1 35  ? ? ? 
PRD_000006 C25 C25 C 0 1 N N N 2.944  22.089 10.322 -2.102  -0.179 -1.363 PXF 6  C0    polymer 1 1 36  ? ? ? 
PRD_000006 O7  O7  O 0 1 N N N 1.876  21.509 10.513 -1.445  -1.143 -1.020 PXF 6  O1    polymer 1 1 37  ? ? ? 
PRD_000006 C26 C26 C 0 1 Y N N 2.766  24.430 9.440  -3.092  0.104  -3.621 PXF 6  C2    polymer 1 1 38  ? ? ? 
PRD_000006 N6  N6  N 0 1 N N N 2.473  24.053 8.191  -4.224  -0.550 -3.190 PXF 6  N2    polymer 1 1 39  ? ? ? 
PRD_000006 C27 C27 C 0 1 Y N N 2.837  25.824 9.701  -3.006  0.593  -5.008 PXF 6  C3    polymer 1 1 40  ? ? ? 
PRD_000006 O8  O8  O 0 1 N N N 2.630  26.620 8.777  -3.944  0.413  -5.769 PXF 6  O3    polymer 1 1 41  ? ? ? 
PRD_000006 C28 C28 C 0 1 Y N N 3.135  26.305 11.003 -1.865  1.260  -5.465 PXF 6  C4    polymer 1 1 42  ? ? ? 
PRD_000006 O9  O9  O 0 1 Y N N 3.645  25.801 13.305 0.307   2.121  -5.072 PXF 6  O5    polymer 1 1 43  ? ? ? 
PRD_000006 C29 C29 C 0 1 Y N N 4.157  25.345 15.621 2.484   2.983  -4.674 PXF 6  C6    polymer 1 1 44  ? ? ? 
PRD_000006 C30 C30 C 0 1 Y N N 4.376  24.384 16.631 3.548   3.192  -3.825 PXF 6  C7    polymer 1 1 45  ? ? ? 
PRD_000006 C31 C31 C 0 1 Y N N 4.302  23.003 16.344 3.505   2.744  -2.507 PXF 6  C8    polymer 1 1 46  ? ? ? 
PRD_000006 F1  F1  F 0 1 N N N 4.528  22.137 17.350 4.558   2.958  -1.689 PXF 6  F8    polymer 1 1 47  ? ? ? 
PRD_000006 C32 C32 C 0 1 Y N N 4.000  22.559 15.030 2.373   2.097  -2.024 PXF 6  C9    polymer 1 1 48  ? ? ? 
PRD_000006 C33 C33 C 0 1 N N N 3.913  21.188 14.694 2.328   1.623  -0.629 PXF 6  "C0'" polymer 1 1 49  ? ? ? 
PRD_000006 O10 O10 O 0 1 N N N 4.929  20.615 14.285 1.805   2.308  0.229  PXF 6  "O1'" polymer 1 1 50  ? ? ? 
PRD_000006 N7  N7  N 0 1 Y N N 3.508  23.148 12.784 0.191   1.227  -2.440 PXF 6  N10   polymer 1 1 51  ? ? ? 
PRD_000006 C34 C34 C 0 1 Y N N 3.295  23.987 11.790 -0.838  1.011  -3.236 PXF 6  C11   polymer 1 1 52  ? ? ? 
PRD_000006 C35 C35 C 0 1 Y N N 3.363  25.385 12.046 -0.793  1.477  -4.630 PXF 6  C12   polymer 1 1 53  ? ? ? 
PRD_000006 C36 C36 C 0 1 Y N N 3.863  24.918 14.308 1.344   2.319  -4.227 PXF 6  C13   polymer 1 1 54  ? ? ? 
PRD_000006 C37 C37 C 0 1 Y N N 3.785  23.527 14.016 1.273   1.872  -2.892 PXF 6  C14   polymer 1 1 55  ? ? ? 
PRD_000006 C38 C38 C 0 1 N N N 3.207  27.801 11.285 -1.809  1.747  -6.890 PXF 6  C15   polymer 1 1 56  ? ? ? 
PRD_000006 C39 C39 C 0 1 N N N 4.241  26.825 15.962 2.554   3.477  -6.096 PXF 6  C16   polymer 1 1 57  ? ? ? 
PRD_000006 N8  N8  N 0 1 N N N 2.740  20.530 14.776 2.865   0.430  -0.304 THR 7  N     polymer 1 1 58  ? ? ? 
PRD_000006 C40 C40 C 0 1 N N S 2.785  19.069 14.622 2.922   0.010  1.098  THR 7  CA    polymer 1 1 59  ? ? ? 
PRD_000006 C41 C41 C 0 1 N N N 1.624  18.520 13.820 4.209   0.492  1.715  THR 7  C     polymer 1 1 60  ? ? ? 
PRD_000006 O11 O11 O 0 1 N N N 0.538  19.092 13.819 5.053   -0.297 2.083  THR 7  O     polymer 1 1 61  ? ? ? 
PRD_000006 C42 C42 C 0 1 N N R 2.824  18.265 15.946 2.860   -1.517 1.175  THR 7  CB    polymer 1 1 62  ? ? ? 
PRD_000006 O12 O12 O 0 1 N N N 1.679  18.653 16.720 3.981   -2.086 0.449  THR 7  OG1   polymer 1 1 63  ? ? ? 
PRD_000006 C43 C43 C 0 1 N N N 4.046  18.482 16.818 1.550   -2.006 0.555  THR 7  CG2   polymer 1 1 64  ? ? ? 
PRD_000006 N9  N9  N 0 1 N N N 1.830  17.388 13.154 4.406   1.841  1.851  DVA 8  N     polymer 1 1 65  ? ? ? 
PRD_000006 C44 C44 C 0 1 N N R 0.761  16.702 12.448 5.709   2.211  2.460  DVA 8  CA    polymer 1 1 66  ? ? ? 
PRD_000006 C45 C45 C 0 1 N N N 1.043  15.180 12.411 5.982   3.699  2.231  DVA 8  CB    polymer 1 1 67  ? ? ? 
PRD_000006 C46 C46 C 0 1 N N N -0.047 14.379 11.713 6.116   3.968  0.731  DVA 8  CG1   polymer 1 1 68  ? ? ? 
PRD_000006 C47 C47 C 0 1 N N N 1.288  14.594 13.793 4.822   4.522  2.795  DVA 8  CG2   polymer 1 1 69  ? ? ? 
PRD_000006 C48 C48 C 0 1 N N N 0.668  17.300 11.047 6.787   1.389  1.801  DVA 8  C     polymer 1 1 70  ? ? ? 
PRD_000006 O13 O13 O 0 1 N N N 1.616  17.115 10.276 6.487   0.433  1.119  DVA 8  O     polymer 1 1 71  ? ? ? 
PRD_000006 N10 N10 N 0 1 N N N -0.368 18.060 10.664 8.084   1.715  1.968  PRO 9  N     polymer 1 1 72  ? ? ? 
PRD_000006 C49 C49 C 0 1 N N S -1.523 18.433 11.494 9.220   1.005  1.375  PRO 9  CA    polymer 1 1 73  ? ? ? 
PRD_000006 C50 C50 C 0 1 N N N -2.521 17.328 11.859 9.000   -0.483 1.485  PRO 9  C     polymer 1 1 74  ? ? ? 
PRD_000006 O14 O14 O 0 1 N N N -2.692 16.401 11.058 8.863   -1.011 2.568  PRO 9  O     polymer 1 1 75  ? ? ? 
PRD_000006 C51 C51 C 0 1 N N N -2.176 19.508 10.656 10.480  1.404  2.151  PRO 9  CB    polymer 1 1 76  ? ? ? 
PRD_000006 C52 C52 C 0 1 N N N -1.895 19.088 9.238  10.066  2.562  3.072  PRO 9  CG    polymer 1 1 77  ? ? ? 
PRD_000006 C53 C53 C 0 1 N N N -0.433 18.723 9.362  8.587   2.833  2.770  PRO 9  CD    polymer 1 1 78  ? ? ? 
PRD_000006 N11 N11 N 0 1 N N N -3.152 17.342 13.046 8.958   -1.224 0.334  SAR 10 N     polymer 1 1 79  ? ? ? 
PRD_000006 C54 C54 C 0 1 N N N -2.929 18.284 14.135 8.708   -2.672 0.543  SAR 10 CA    polymer 1 1 80  ? ? ? 
PRD_000006 C55 C55 C 0 1 N N N -1.967 17.765 15.209 7.425   -3.037 -0.159 SAR 10 C     polymer 1 1 81  ? ? ? 
PRD_000006 O15 O15 O 0 1 N N N -1.561 16.607 15.122 7.208   -2.644 -1.286 SAR 10 O     polymer 1 1 82  ? ? ? 
PRD_000006 C56 C56 C 0 1 N N N -4.214 16.375 13.290 9.145   -0.635 -0.995 SAR 10 CN    polymer 1 1 83  ? ? ? 
PRD_000006 N12 N12 N 0 1 N N N -1.563 18.555 16.226 6.514   -3.815 0.490  MVA 11 N     polymer 1 1 84  ? ? ? 
PRD_000006 C57 C57 C 0 1 N N N -1.761 19.990 16.110 6.765   -4.351 1.830  MVA 11 CN    polymer 1 1 85  ? ? ? 
PRD_000006 C58 C58 C 0 1 N N S -0.699 18.206 17.353 5.256   -4.086 -0.239 MVA 11 CA    polymer 1 1 86  ? ? ? 
PRD_000006 C59 C59 C 0 1 N N N -1.393 17.229 18.353 5.014   -5.596 -0.300 MVA 11 CB    polymer 1 1 87  ? ? ? 
PRD_000006 C60 C60 C 0 1 N N N -0.522 16.991 19.583 3.713   -5.873 -1.055 MVA 11 CG1   polymer 1 1 88  ? ? ? 
PRD_000006 C61 C61 C 0 1 N N N -2.742 17.752 18.829 6.179   -6.271 -1.027 MVA 11 CG2   polymer 1 1 89  ? ? ? 
PRD_000006 C62 C62 C 0 1 N N N 0.682  17.708 16.918 4.119   -3.420 0.490  MVA 11 C     polymer 1 1 90  ? ? ? 
PRD_000006 O16 O16 O 0 1 N N N 0.885  16.524 16.639 3.329   -4.089 1.114  MVA 11 O     polymer 1 1 91  ? ? ? 
PRD_000006 H1  H1  H 0 1 N N N 4.940  21.769 10.031 -3.478  1.167  -0.762 THR 1  H     polymer 1 1 92  ? ? ? 
PRD_000006 H2  H2  H 0 1 N N N 2.786  19.689 9.867  -1.894  -0.351 1.190  THR 1  HA    polymer 1 1 93  ? ? ? 
PRD_000006 H3  H3  H 0 1 N N N 3.972  18.654 7.892  -3.183  0.946  2.867  THR 1  HB    polymer 1 1 94  ? ? ? 
PRD_000006 H4  H4  H 0 0 N N N 3.031  20.146 6.174  -2.205  2.706  0.576  THR 1  HG21  polymer 1 1 95  ? ? ? 
PRD_000006 H5  H5  H 0 0 N N N 1.884  19.944 7.542  -2.296  3.151  2.297  THR 1  HG22  polymer 1 1 96  ? ? ? 
PRD_000006 H6  H6  H 0 0 N N N 2.849  21.452 7.394  -1.140  1.908  1.759  THR 1  HG23  polymer 1 1 97  ? ? ? 
PRD_000006 H7  H7  H 0 1 N N N 3.375  17.598 10.305 -2.994  -2.445 -0.020 DVA 2  H     polymer 1 1 98  ? ? ? 
PRD_000006 H8  H8  H 0 1 N N N 6.251  16.975 10.459 -4.735  -3.600 1.842  DVA 2  HA    polymer 1 1 99  ? ? ? 
PRD_000006 H9  H9  H 0 1 N N N 3.833  15.143 10.634 -5.511  -5.121 0.075  DVA 2  HB    polymer 1 1 100 ? ? ? 
PRD_000006 H10 H10 H 0 0 N N N 5.380  13.342 9.973  -4.247  -3.101 -1.833 DVA 2  HG11  polymer 1 1 101 ? ? ? 
PRD_000006 H11 H11 H 0 0 N N N 6.753  14.495 10.074 -4.945  -4.672 -2.297 DVA 2  HG12  polymer 1 1 102 ? ? ? 
PRD_000006 H12 H12 H 0 0 N N N 5.819  14.081 11.551 -5.992  -3.392 -1.637 DVA 2  HG13  polymer 1 1 103 ? ? ? 
PRD_000006 H13 H13 H 0 0 N N N 4.275  14.563 8.275  -3.223  -5.463 0.882  DVA 2  HG21  polymer 1 1 104 ? ? ? 
PRD_000006 H14 H14 H 0 0 N N N 3.807  16.284 8.488  -3.281  -5.782 -0.869 DVA 2  HG22  polymer 1 1 105 ? ? ? 
PRD_000006 H15 H15 H 0 0 N N N 5.526  15.850 8.204  -2.607  -4.249 -0.265 DVA 2  HG23  polymer 1 1 106 ? ? ? 
PRD_000006 H16 H16 H 0 1 N N N 7.405  18.473 11.854 -8.805  -2.362 -0.585 PRO 3  HA    polymer 1 1 107 ? ? ? 
PRD_000006 H17 H17 H 0 1 N N N 9.169  17.299 13.985 -10.138 -3.459 1.798  PRO 3  HB2   polymer 1 1 108 ? ? ? 
PRD_000006 H18 H18 H 0 1 N N N 8.907  19.015 13.520 -10.408 -3.851 0.076  PRO 3  HB3   polymer 1 1 109 ? ? ? 
PRD_000006 H19 H19 H 0 1 N N N 7.826  18.154 15.783 -8.916  -5.375 2.059  PRO 3  HG2   polymer 1 1 110 ? ? ? 
PRD_000006 H20 H20 H 0 1 N N N 6.787  19.103 14.666 -9.236  -5.795 0.352  PRO 3  HG3   polymer 1 1 111 ? ? ? 
PRD_000006 H21 H21 H 0 1 N N N 5.567  17.005 14.976 -7.150  -5.112 -0.298 PRO 3  HD2   polymer 1 1 112 ? ? ? 
PRD_000006 H22 H22 H 0 1 N N N 7.071  16.035 14.827 -6.733  -5.066 1.436  PRO 3  HD3   polymer 1 1 113 ? ? ? 
PRD_000006 H23 H23 H 0 1 N N N 8.760  19.079 10.768 -10.161 1.345  1.669  SAR 4  HA2   polymer 1 1 114 ? ? ? 
PRD_000006 H24 H24 H 0 1 N N N 10.136 18.668 9.690  -9.002  0.526  2.747  SAR 4  HA3   polymer 1 1 115 ? ? ? 
PRD_000006 H25 H25 H 0 1 N N N 9.905  15.108 10.267 -10.156 -0.636 -0.980 SAR 4  HN1   polymer 1 1 116 ? ? ? 
PRD_000006 H26 H26 H 0 1 N N N 9.550  16.009 8.754  -9.421  0.983  -0.895 SAR 4  HN2   polymer 1 1 117 ? ? ? 
PRD_000006 H27 H27 H 0 1 N N N 10.988 16.441 9.740  -8.401  -0.443 -1.200 SAR 4  HN3   polymer 1 1 118 ? ? ? 
PRD_000006 H28 H28 H 0 1 N N N 9.624  20.516 9.332  -7.339  1.058  3.935  MVA 5  HN1   polymer 1 1 119 ? ? ? 
PRD_000006 H29 H29 H 0 1 N N N 9.802  21.040 7.624  -6.908  2.723  4.395  MVA 5  HN2   polymer 1 1 120 ? ? ? 
PRD_000006 H30 H30 H 0 1 N N N 8.431  21.649 8.612  -8.603  2.306  4.047  MVA 5  HN3   polymer 1 1 121 ? ? ? 
PRD_000006 H31 H31 H 0 1 N N N 7.533  21.020 6.645  -6.404  3.582  0.862  MVA 5  HA    polymer 1 1 122 ? ? ? 
PRD_000006 H32 H32 H 0 1 N N N 9.351  19.666 5.703  -6.266  4.543  3.755  MVA 5  HB    polymer 1 1 123 ? ? ? 
PRD_000006 H33 H33 H 0 0 N N N 8.880  17.605 4.444  -5.709  5.970  1.116  MVA 5  HG11  polymer 1 1 124 ? ? ? 
PRD_000006 H34 H34 H 0 0 N N N 8.751  17.397 6.224  -5.509  6.645  2.751  MVA 5  HG12  polymer 1 1 125 ? ? ? 
PRD_000006 H35 H35 H 0 0 N N N 7.264  17.518 5.224  -4.455  5.321  2.199  MVA 5  HG13  polymer 1 1 126 ? ? ? 
PRD_000006 H36 H36 H 0 0 N N N 8.469  19.733 3.395  -8.590  4.559  2.986  MVA 5  HG21  polymer 1 1 127 ? ? ? 
PRD_000006 H37 H37 H 0 0 N N N 6.822  19.986 4.067  -7.966  6.227  2.986  MVA 5  HG22  polymer 1 1 128 ? ? ? 
PRD_000006 H38 H38 H 0 0 N N N 8.111  21.202 4.365  -8.110  5.330  1.455  MVA 5  HG23  polymer 1 1 129 ? ? ? 
PRD_000006 H39 H39 H 0 0 N N N 2.348  24.863 7.618  -4.252  -0.937 -2.300 PXF 6  HN21  polymer 1 1 130 ? ? ? 
PRD_000006 H40 H40 H 0 0 N N N 3.221  23.499 7.826  -4.994  -0.625 -3.775 PXF 6  HN22  polymer 1 1 131 ? ? ? 
PRD_000006 H41 H41 H 0 1 N N N 4.603  24.709 17.636 4.425   3.708  -4.185 PXF 6  H7    polymer 1 1 132 ? ? ? 
PRD_000006 H42 H42 H 0 0 N N N 3.449  27.963 12.346 -2.738  1.490  -7.399 PXF 6  H151  polymer 1 1 133 ? ? ? 
PRD_000006 H43 H43 H 0 0 N N N 3.988  28.255 10.657 -1.678  2.829  -6.899 PXF 6  H152  polymer 1 1 134 ? ? ? 
PRD_000006 H44 H44 H 0 0 N N N 2.236  28.264 11.055 -0.970  1.275  -7.402 PXF 6  H153  polymer 1 1 135 ? ? ? 
PRD_000006 H45 H45 H 0 0 N N N 5.273  27.177 15.819 2.980   2.699  -6.730 PXF 6  H161  polymer 1 1 136 ? ? ? 
PRD_000006 H46 H46 H 0 0 N N N 3.567  27.392 15.303 1.551   3.722  -6.445 PXF 6  H162  polymer 1 1 137 ? ? ? 
PRD_000006 H47 H47 H 0 0 N N N 3.943  26.977 17.010 3.182   4.367  -6.141 PXF 6  H163  polymer 1 1 138 ? ? ? 
PRD_000006 H48 H48 H 0 1 N N N 1.879  21.013 14.934 3.214   -0.149 -0.999 THR 7  H     polymer 1 1 139 ? ? ? 
PRD_000006 H49 H49 H 0 1 N N N 3.705  18.819 14.073 2.078   0.436  1.639  THR 7  HA    polymer 1 1 140 ? ? ? 
PRD_000006 H50 H50 H 0 1 N N N 2.757  17.195 15.699 2.907   -1.830 2.218  THR 7  HB    polymer 1 1 141 ? ? ? 
PRD_000006 H51 H51 H 0 0 N N N 3.965  17.864 17.724 1.465   -1.625 -0.463 THR 7  HG21  polymer 1 1 142 ? ? ? 
PRD_000006 H52 H52 H 0 0 N N N 4.950  18.197 16.260 1.541   -3.096 0.536  THR 7  HG22  polymer 1 1 143 ? ? ? 
PRD_000006 H53 H53 H 0 0 N N N 4.110  19.543 17.102 0.710   -1.646 1.148  THR 7  HG23  polymer 1 1 144 ? ? ? 
PRD_000006 H54 H54 H 0 1 N N N 2.750  16.996 13.138 3.750   2.499  1.572  DVA 8  H     polymer 1 1 145 ? ? ? 
PRD_000006 H55 H55 H 0 1 N N N -0.194 16.868 12.968 5.688   2.001  3.529  DVA 8  HA    polymer 1 1 146 ? ? ? 
PRD_000006 H56 H56 H 0 1 N N N 1.968  15.042 11.832 6.906   3.980  2.735  DVA 8  HB    polymer 1 1 147 ? ? ? 
PRD_000006 H57 H57 H 0 0 N N N 0.218  13.311 11.724 5.163   3.772  0.239  DVA 8  HG11  polymer 1 1 148 ? ? ? 
PRD_000006 H58 H58 H 0 0 N N N -1.002 14.525 12.238 6.399   5.009  0.572  DVA 8  HG12  polymer 1 1 149 ? ? ? 
PRD_000006 H59 H59 H 0 0 N N N -0.145 14.722 10.672 6.882   3.315  0.312  DVA 8  HG13  polymer 1 1 150 ? ? ? 
PRD_000006 H60 H60 H 0 0 N N N 1.482  13.515 13.705 4.667   4.262  3.842  DVA 8  HG21  polymer 1 1 151 ? ? ? 
PRD_000006 H61 H61 H 0 0 N N N 2.158  15.087 14.251 5.057   5.583  2.715  DVA 8  HG22  polymer 1 1 152 ? ? ? 
PRD_000006 H62 H62 H 0 0 N N N 0.401  14.757 14.423 3.915   4.307  2.229  DVA 8  HG23  polymer 1 1 153 ? ? ? 
PRD_000006 H63 H63 H 0 1 N N N -1.161 18.890 12.427 9.324   1.285  0.327  PRO 9  HA    polymer 1 1 154 ? ? ? 
PRD_000006 H64 H64 H 0 1 N N N -3.259 19.547 10.845 10.838  0.562  2.744  PRO 9  HB2   polymer 1 1 155 ? ? ? 
PRD_000006 H65 H65 H 0 1 N N N -1.732 20.492 10.867 11.257  1.733  1.461  PRO 9  HB3   polymer 1 1 156 ? ? ? 
PRD_000006 H66 H66 H 0 1 N N N -2.508 18.225 8.938  10.189  2.274  4.116  PRO 9  HG2   polymer 1 1 157 ? ? ? 
PRD_000006 H67 H67 H 0 1 N N N -2.052 19.914 8.528  10.663  3.447  2.854  PRO 9  HG3   polymer 1 1 158 ? ? ? 
PRD_000006 H68 H68 H 0 1 N N N 0.202  19.621 9.344  8.489   3.763  2.209  PRO 9  HD2   polymer 1 1 159 ? ? ? 
PRD_000006 H69 H69 H 0 1 N N N -0.126 18.041 8.555  8.025   2.902  3.701  PRO 9  HD3   polymer 1 1 160 ? ? ? 
PRD_000006 H70 H70 H 0 1 N N N -2.512 19.210 13.713 9.532   -3.251 0.127  SAR 10 HA2   polymer 1 1 161 ? ? ? 
PRD_000006 H71 H71 H 0 1 N N N -3.897 18.501 14.611 8.615   -2.878 1.609  SAR 10 HA3   polymer 1 1 162 ? ? ? 
PRD_000006 H72 H72 H 0 1 N N N -4.311 15.709 12.420 10.155  -0.233 -1.076 SAR 10 HN1   polymer 1 1 163 ? ? ? 
PRD_000006 H73 H73 H 0 1 N N N -3.970 15.780 14.182 8.997   -1.401 -1.756 SAR 10 HN2   polymer 1 1 164 ? ? ? 
PRD_000006 H74 H74 H 0 1 N N N -5.163 16.906 13.452 8.421   0.167  -1.142 SAR 10 HN3   polymer 1 1 165 ? ? ? 
PRD_000006 H75 H75 H 0 1 N N N -2.415 20.202 15.251 7.004   -3.532 2.509  MVA 11 HN1   polymer 1 1 166 ? ? ? 
PRD_000006 H76 H76 H 0 1 N N N -2.229 20.371 17.030 5.875   -4.870 2.186  MVA 11 HN2   polymer 1 1 167 ? ? ? 
PRD_000006 H77 H77 H 0 1 N N N -0.789 20.483 15.961 7.601   -5.048 1.792  MVA 11 HN3   polymer 1 1 168 ? ? ? 
PRD_000006 H78 H78 H 0 1 N N N -0.523 19.134 17.917 5.327   -3.687 -1.251 MVA 11 HA    polymer 1 1 169 ? ? ? 
PRD_000006 H79 H79 H 0 1 N N N -1.549 16.268 17.842 4.939   -5.992 0.713  MVA 11 HB    polymer 1 1 170 ? ? ? 
PRD_000006 H80 H80 H 0 0 N N N -1.035 16.300 20.268 3.788   -5.477 -2.067 MVA 11 HG11  polymer 1 1 171 ? ? ? 
PRD_000006 H81 H81 H 0 0 N N N 0.438  16.553 19.273 3.540   -6.949 -1.098 MVA 11 HG12  polymer 1 1 172 ? ? ? 
PRD_000006 H82 H82 H 0 0 N N N -0.341 17.948 20.095 2.883   -5.393 -0.537 MVA 11 HG13  polymer 1 1 173 ? ? ? 
PRD_000006 H83 H83 H 0 0 N N N -3.189 17.031 19.529 7.106   -6.073 -0.489 MVA 11 HG21  polymer 1 1 174 ? ? ? 
PRD_000006 H84 H84 H 0 0 N N N -2.602 18.718 19.337 6.006   -7.346 -1.070 MVA 11 HG22  polymer 1 1 175 ? ? ? 
PRD_000006 H85 H85 H 0 0 N N N -3.409 17.886 17.965 6.254   -5.874 -2.039 MVA 11 HG23  polymer 1 1 176 ? ? ? 
# 
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_000006 N1  C1  SING N N 1   
PRD_000006 N1  H1  SING N N 2   
PRD_000006 C1  C2  SING N N 3   
PRD_000006 C1  C3  SING N N 4   
PRD_000006 C1  H2  SING N N 5   
PRD_000006 C2  O1  DOUB N N 6   
PRD_000006 C3  O2  SING N N 7   
PRD_000006 C3  C4  SING N N 8   
PRD_000006 C3  H3  SING N N 9   
PRD_000006 C4  H4  SING N N 10  
PRD_000006 C4  H5  SING N N 11  
PRD_000006 C4  H6  SING N N 12  
PRD_000006 N2  C5  SING N N 13  
PRD_000006 N2  H7  SING N N 14  
PRD_000006 C5  C6  SING N N 15  
PRD_000006 C5  C9  SING N N 16  
PRD_000006 C5  H8  SING N N 17  
PRD_000006 C6  C7  SING N N 18  
PRD_000006 C6  C8  SING N N 19  
PRD_000006 C6  H9  SING N N 20  
PRD_000006 C7  H10 SING N N 21  
PRD_000006 C7  H11 SING N N 22  
PRD_000006 C7  H12 SING N N 23  
PRD_000006 C8  H13 SING N N 24  
PRD_000006 C8  H14 SING N N 25  
PRD_000006 C8  H15 SING N N 26  
PRD_000006 C9  O3  DOUB N N 27  
PRD_000006 N3  C10 SING N N 28  
PRD_000006 N3  C14 SING N N 29  
PRD_000006 C10 C11 SING N N 30  
PRD_000006 C10 C12 SING N N 31  
PRD_000006 C10 H16 SING N N 32  
PRD_000006 C11 O4  DOUB N N 33  
PRD_000006 C12 C13 SING N N 34  
PRD_000006 C12 H17 SING N N 35  
PRD_000006 C12 H18 SING N N 36  
PRD_000006 C13 C14 SING N N 37  
PRD_000006 C13 H19 SING N N 38  
PRD_000006 C13 H20 SING N N 39  
PRD_000006 C14 H21 SING N N 40  
PRD_000006 C14 H22 SING N N 41  
PRD_000006 N4  C15 SING N N 42  
PRD_000006 N4  C17 SING N N 43  
PRD_000006 C15 C16 SING N N 44  
PRD_000006 C15 H23 SING N N 45  
PRD_000006 C15 H24 SING N N 46  
PRD_000006 C16 O5  DOUB N N 47  
PRD_000006 C17 H25 SING N N 48  
PRD_000006 C17 H26 SING N N 49  
PRD_000006 C17 H27 SING N N 50  
PRD_000006 N5  C18 SING N N 51  
PRD_000006 N5  C19 SING N N 52  
PRD_000006 C18 H28 SING N N 53  
PRD_000006 C18 H29 SING N N 54  
PRD_000006 C18 H30 SING N N 55  
PRD_000006 C19 C20 SING N N 56  
PRD_000006 C19 C23 SING N N 57  
PRD_000006 C19 H31 SING N N 58  
PRD_000006 C20 C21 SING N N 59  
PRD_000006 C20 C22 SING N N 60  
PRD_000006 C20 H32 SING N N 61  
PRD_000006 C21 H33 SING N N 62  
PRD_000006 C21 H34 SING N N 63  
PRD_000006 C21 H35 SING N N 64  
PRD_000006 C22 H36 SING N N 65  
PRD_000006 C22 H37 SING N N 66  
PRD_000006 C22 H38 SING N N 67  
PRD_000006 C23 O6  DOUB N N 68  
PRD_000006 C24 C25 SING N N 69  
PRD_000006 C24 C26 DOUB Y N 70  
PRD_000006 C24 C34 SING Y N 71  
PRD_000006 C25 O7  DOUB N N 72  
PRD_000006 C26 N6  SING N N 73  
PRD_000006 C26 C27 SING Y N 74  
PRD_000006 N6  H39 SING N N 75  
PRD_000006 N6  H40 SING N N 76  
PRD_000006 C27 O8  DOUB N N 77  
PRD_000006 C27 C28 SING Y N 78  
PRD_000006 C28 C35 DOUB Y N 79  
PRD_000006 C28 C38 SING N N 80  
PRD_000006 O9  C35 SING Y N 81  
PRD_000006 O9  C36 SING Y N 82  
PRD_000006 C29 C30 DOUB Y N 83  
PRD_000006 C29 C36 SING Y N 84  
PRD_000006 C29 C39 SING N N 85  
PRD_000006 C30 C31 SING Y N 86  
PRD_000006 C30 H41 SING N N 87  
PRD_000006 C31 F1  SING N N 88  
PRD_000006 C31 C32 DOUB Y N 89  
PRD_000006 C32 C33 SING N N 90  
PRD_000006 C32 C37 SING Y N 91  
PRD_000006 C33 O10 DOUB N N 92  
PRD_000006 N7  C34 DOUB Y N 93  
PRD_000006 N7  C37 SING Y N 94  
PRD_000006 C34 C35 SING Y N 95  
PRD_000006 C36 C37 DOUB Y N 96  
PRD_000006 C38 H42 SING N N 97  
PRD_000006 C38 H43 SING N N 98  
PRD_000006 C38 H44 SING N N 99  
PRD_000006 C39 H45 SING N N 100 
PRD_000006 C39 H46 SING N N 101 
PRD_000006 C39 H47 SING N N 102 
PRD_000006 N8  C40 SING N N 103 
PRD_000006 N8  H48 SING N N 104 
PRD_000006 C40 C41 SING N N 105 
PRD_000006 C40 C42 SING N N 106 
PRD_000006 C40 H49 SING N N 107 
PRD_000006 C41 O11 DOUB N N 108 
PRD_000006 C42 O12 SING N N 109 
PRD_000006 C42 C43 SING N N 110 
PRD_000006 C42 H50 SING N N 111 
PRD_000006 C43 H51 SING N N 112 
PRD_000006 C43 H52 SING N N 113 
PRD_000006 C43 H53 SING N N 114 
PRD_000006 N9  C44 SING N N 115 
PRD_000006 N9  H54 SING N N 116 
PRD_000006 C44 C45 SING N N 117 
PRD_000006 C44 C48 SING N N 118 
PRD_000006 C44 H55 SING N N 119 
PRD_000006 C45 C46 SING N N 120 
PRD_000006 C45 C47 SING N N 121 
PRD_000006 C45 H56 SING N N 122 
PRD_000006 C46 H57 SING N N 123 
PRD_000006 C46 H58 SING N N 124 
PRD_000006 C46 H59 SING N N 125 
PRD_000006 C47 H60 SING N N 126 
PRD_000006 C47 H61 SING N N 127 
PRD_000006 C47 H62 SING N N 128 
PRD_000006 C48 O13 DOUB N N 129 
PRD_000006 N10 C49 SING N N 130 
PRD_000006 N10 C53 SING N N 131 
PRD_000006 C49 C50 SING N N 132 
PRD_000006 C49 C51 SING N N 133 
PRD_000006 C49 H63 SING N N 134 
PRD_000006 C50 O14 DOUB N N 135 
PRD_000006 C51 C52 SING N N 136 
PRD_000006 C51 H64 SING N N 137 
PRD_000006 C51 H65 SING N N 138 
PRD_000006 C52 C53 SING N N 139 
PRD_000006 C52 H66 SING N N 140 
PRD_000006 C52 H67 SING N N 141 
PRD_000006 C53 H68 SING N N 142 
PRD_000006 C53 H69 SING N N 143 
PRD_000006 N11 C54 SING N N 144 
PRD_000006 N11 C56 SING N N 145 
PRD_000006 C54 C55 SING N N 146 
PRD_000006 C54 H70 SING N N 147 
PRD_000006 C54 H71 SING N N 148 
PRD_000006 C55 O15 DOUB N N 149 
PRD_000006 C56 H72 SING N N 150 
PRD_000006 C56 H73 SING N N 151 
PRD_000006 C56 H74 SING N N 152 
PRD_000006 N12 C57 SING N N 153 
PRD_000006 N12 C58 SING N N 154 
PRD_000006 C57 H75 SING N N 155 
PRD_000006 C57 H76 SING N N 156 
PRD_000006 C57 H77 SING N N 157 
PRD_000006 C58 C59 SING N N 158 
PRD_000006 C58 C62 SING N N 159 
PRD_000006 C58 H78 SING N N 160 
PRD_000006 C59 C60 SING N N 161 
PRD_000006 C59 C61 SING N N 162 
PRD_000006 C59 H79 SING N N 163 
PRD_000006 C60 H80 SING N N 164 
PRD_000006 C60 H81 SING N N 165 
PRD_000006 C60 H82 SING N N 166 
PRD_000006 C61 H83 SING N N 167 
PRD_000006 C61 H84 SING N N 168 
PRD_000006 C61 H85 SING N N 169 
PRD_000006 C62 O16 DOUB N N 170 
PRD_000006 C2  N2  SING N N 171 
PRD_000006 O2  C23 SING N N 172 
PRD_000006 N1  C25 SING N N 173 
PRD_000006 C9  N3  SING N N 174 
PRD_000006 C11 N4  SING N N 175 
PRD_000006 C16 N5  SING N N 176 
PRD_000006 C33 N8  SING N N 177 
PRD_000006 C41 N9  SING N N 178 
PRD_000006 O12 C62 SING N N 179 
PRD_000006 C48 N10 SING N N 180 
PRD_000006 C50 N11 SING N N 181 
PRD_000006 C55 N12 SING N N 182 
# 
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_000006 SMILES           ACDLabs              12.01 "O=C2N1CCCC1C(=O)N(C)CC(=O)N(C)C(C(=O)OC(C)C(C(=O)NC2C(C)C)NC(=O)c3c(F)cc(c4OC5=C(C(=O)C(N)=C(C5=Nc34)C(=O)NC7C(=O)NC(C(=O)N6CCCC6C(=O)N(C)CC(=O)N(C)C(C(=O)OC7C)C(C)C)C(C)C)C)C)C(C)C"                                                                                                                                                                                                                                                                               
PRD_000006 InChI            InChI                1.03  "InChI=1S/C62H85FN12O16/c1-26(2)42-59(85)74-21-17-19-35(74)57(83)70(13)24-37(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)39-34(63)23-30(9)51-46(39)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)38(77)25-71(14)58(84)36-20-18-22-75(36)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,35-36,42-45,48-49H,17-22,24-25,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,35-,36?,42+,43-,44+,45+,48-,49-/m1/s1" 
PRD_000006 InChIKey         InChI                1.03  MBHBKYUJERKJAW-AKTOUWNJSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                           
PRD_000006 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)c2c(F)cc(C)c3OC4=C(C)C(=O)C(=C(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]6CCCN6C(=O)[C@@H](NC5=O)C(C)C)C4=Nc23)N)[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]7CCCN7C1=O"                                                                                                                                                                                                                                
PRD_000006 SMILES           CACTVS               3.370 "CC(C)[CH]1NC(=O)[CH](NC(=O)c2c(F)cc(C)c3OC4=C(C)C(=O)C(=C(C(=O)N[CH]5[CH](C)OC(=O)[CH](C(C)C)N(C)C(=O)CN(C)C(=O)[CH]6CCCN6C(=O)[CH](NC5=O)C(C)C)C4=Nc23)N)[CH](C)OC(=O)[CH](C(C)C)N(C)C(=O)CN(C)C(=O)[CH]7CCCN7C1=O"                                                                                                                                                                                                                                                 
PRD_000006 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)N[C@H]4[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]5CCCN5C(=O)[C@H](NC4=O)C(C)C)C)C)C(C)C)C)N)C)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)F"                                                                                                                                                                                                                                   
PRD_000006 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)NC4C(OC(=O)C(N(C(=O)CN(C(=O)C5CCCN5C(=O)C(NC4=O)C(C)C)C)C)C(C)C)C)N)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)F"                                                                                                                                                                                                                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_000006 "SYSTEMATIC NAME" ACDLabs              12.01 "2-amino-8-fluoro-4,6-dimethyl-3-oxo-N,N'-bis[(6R,9R,10S,13S,18aR)-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-di(propan-2-yl)hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-3H-phenoxazine-1,9-dicarboxamide"     
PRD_000006 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-8-fluoranyl-4,6-dimethyl-3-oxidanylidene-N1,N9-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide" 
# 
