data_PRDCC_002306
# 
_chem_comp.id                                    PRD_002306 
_chem_comp.name                                  "(2S,5R,8S,11S,14R,17S,20S,22R,23S)-5-[(2E)-but-2-en-1-yl]-23-hydroxy-8-({1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-1H-indol-3-yl}methyl)-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone" 
_chem_comp.formula                               "C54 H77 N9 O12" 
_chem_comp.formula_weight                        1044.242 
_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_002306 C1  C1  C 0  1 N N N -16.405 19.893 -28.835 2.261  2.538  -1.094 F7P 1 CB   polymer 1 1 1   ? ? ? 
PRD_002306 C2  C2  C 0  1 N N S -14.903 20.303 -28.854 1.417  2.286  0.157  F7P 1 CA   polymer 1 1 2   ? ? ? 
PRD_002306 C3  C3  C 0  1 N N N -14.373 20.108 -30.184 -0.004 1.992  -0.245 F7P 1 C    polymer 1 1 3   ? ? ? 
PRD_002306 O1  O1  O 0  1 N N N -14.922 20.867 -31.063 -0.265 1.017  -0.918 F7P 1 O    polymer 1 1 4   ? ? ? 
PRD_002306 N1  N1  N 0  1 N N N -14.834 21.584 -28.277 1.962  1.130  0.896  F7P 1 N    polymer 1 1 5   ? ? ? 
PRD_002306 C4  C4  C 0  1 N N N -19.770 16.685 -31.899 6.085  7.329  1.787  F7P 1 C5   polymer 1 1 6   ? ? ? 
PRD_002306 C5  C5  C 0  1 N N R -18.787 15.499 -31.818 5.270  6.213  1.130  F7P 1 C4   polymer 1 1 7   ? ? ? 
PRD_002306 C6  C6  C 0  1 N N N -16.487 14.550 -31.987 6.877  4.517  2.014  F7P 1 C2   polymer 1 1 8   ? ? ? 
PRD_002306 C7  C7  C 0  1 Y N N -16.657 18.400 -29.330 3.668  2.890  -0.688 F7P 1 CG   polymer 1 1 9   ? ? ? 
PRD_002306 C8  C8  C 0  1 Y N N -16.843 17.957 -30.592 4.067  4.025  -0.093 F7P 1 CD1  polymer 1 1 10  ? ? ? 
PRD_002306 C9  C9  C 0  1 Y N N -16.808 17.209 -28.452 4.860  2.057  -0.863 F7P 1 CD2  polymer 1 1 11  ? ? ? 
PRD_002306 N2  N2  N 0  1 Y N N -17.030 16.625 -30.637 5.418  3.989  0.124  F7P 1 NE1  polymer 1 1 12  ? ? ? 
PRD_002306 C10 C10 C 0  1 Y N N -17.070 16.112 -29.329 5.934  2.798  -0.336 F7P 1 CE2  polymer 1 1 13  ? ? ? 
PRD_002306 C11 C11 C 0  1 Y N N -16.723 17.079 -27.058 5.088  0.790  -1.404 F7P 1 CE3  polymer 1 1 14  ? ? ? 
PRD_002306 C12 C12 C 0  1 Y N N -17.235 14.862 -28.766 7.215  2.257  -0.365 F7P 1 CZ2  polymer 1 1 15  ? ? ? 
PRD_002306 C13 C13 C 0  1 Y N N -16.902 15.812 -26.556 6.354  0.276  -1.420 F7P 1 CZ3  polymer 1 1 16  ? ? ? 
PRD_002306 C14 C14 C 0  1 Y N N -17.205 14.739 -27.393 7.418  1.007  -0.908 F7P 1 CH2  polymer 1 1 17  ? ? ? 
PRD_002306 C15 C15 C 0  1 N N N -17.296 15.801 -31.857 6.198  5.057  0.754  F7P 1 C1   polymer 1 1 18  ? ? ? 
PRD_002306 C16 C16 C 0  1 N N N -16.894 16.579 -33.179 7.263  5.556  -0.226 F7P 1 C3   polymer 1 1 19  ? ? ? 
PRD_002306 O2  O2  O 0  1 N N N -19.108 14.800 -33.005 4.635  6.717  -0.047 F7P 1 O6   polymer 1 1 20  ? ? ? 
PRD_002306 N3  N3  N 0  1 N N N -13.460 19.324 -30.549 -0.993 2.840  0.161  MLE 2 N    polymer 1 1 21  ? ? ? 
PRD_002306 C17 C17 C 0  1 N N N -13.081 19.169 -32.018 -0.775 3.837  1.212  MLE 2 CN   polymer 1 1 22  ? ? ? 
PRD_002306 C18 C18 C 0  1 N N S -12.678 18.423 -29.648 -2.295 2.694  -0.522 MLE 2 CA   polymer 1 1 23  ? ? ? 
PRD_002306 C19 C19 C 0  1 N N N -13.200 16.976 -29.858 -2.067 2.277  -1.976 MLE 2 CB   polymer 1 1 24  ? ? ? 
PRD_002306 C20 C20 C 0  1 N N N -12.719 16.023 -28.845 -1.097 3.255  -2.641 MLE 2 CG   polymer 1 1 25  ? ? ? 
PRD_002306 C21 C21 C 0  1 N N N -12.988 16.409 -27.404 -0.771 2.769  -4.055 MLE 2 CD1  polymer 1 1 26  ? ? ? 
PRD_002306 C22 C22 C 0  1 N N N -13.392 14.638 -29.240 -1.740 4.641  -2.714 MLE 2 CD2  polymer 1 1 27  ? ? ? 
PRD_002306 C23 C23 C 0  1 N N N -11.167 18.763 -29.750 -3.106 1.638  0.184  MLE 2 C    polymer 1 1 28  ? ? ? 
PRD_002306 O3  O3  O 0  1 N N N -10.537 17.987 -30.485 -2.950 1.424  1.367  MLE 2 O    polymer 1 1 29  ? ? ? 
PRD_002306 N4  N4  N 0  1 N N N -10.620 19.920 -29.221 -4.022 0.927  -0.541 NIY 3 N    polymer 1 1 30  ? ? ? 
PRD_002306 C24 C24 C 0  1 N N S -9.305  20.199 -29.203 -4.792 -0.081 0.226  NIY 3 CA   polymer 1 1 31  ? ? ? 
PRD_002306 C25 C25 C 0  1 N N N -8.665  20.386 -27.894 -4.468 -1.447 -0.321 NIY 3 C    polymer 1 1 32  ? ? ? 
PRD_002306 O4  O4  O 0  1 N N N -7.563  19.818 -27.700 -4.117 -1.578 -1.475 NIY 3 O    polymer 1 1 33  ? ? ? 
PRD_002306 C26 C26 C 0  1 N N N -9.706  21.383 -29.783 -6.290 0.192  0.073  NIY 3 CB   polymer 1 1 34  ? ? ? 
PRD_002306 C27 C27 C 0  1 Y N N -10.144 21.684 -31.263 -6.627 1.516  0.708  NIY 3 CG   polymer 1 1 35  ? ? ? 
PRD_002306 C28 C28 C 0  1 Y N N -11.355 22.320 -31.251 -6.574 2.675  -0.043 NIY 3 CD1  polymer 1 1 36  ? ? ? 
PRD_002306 C29 C29 C 0  1 Y N N -9.613  21.100 -32.442 -6.994 1.569  2.041  NIY 3 CD2  polymer 1 1 37  ? ? ? 
PRD_002306 C30 C30 C 0  1 Y N N -12.112 22.421 -32.446 -6.882 3.891  0.537  NIY 3 CE1  polymer 1 1 38  ? ? ? 
PRD_002306 C31 C31 C 0  1 Y N N -10.325 21.212 -33.666 -7.304 2.782  2.625  NIY 3 CE2  polymer 1 1 39  ? ? ? 
PRD_002306 C32 C32 C 0  1 Y N N -11.570 21.860 -33.681 -7.246 3.947  1.875  NIY 3 CZ   polymer 1 1 40  ? ? ? 
PRD_002306 O5  O5  O 0  1 N N N -12.263 21.979 -34.863 -7.549 5.142  2.447  NIY 3 OH   polymer 1 1 41  ? ? ? 
PRD_002306 N5  N5  N 1  1 N N N -13.344 23.139 -32.352 -6.825 5.131  -0.268 NIY 3 NN   polymer 1 1 42  ? ? ? 
PRD_002306 O6  O6  O -1 1 N N N -14.249 23.129 -33.299 -6.506 5.081  -1.442 NIY 3 O1   polymer 1 1 43  ? ? ? 
PRD_002306 O7  O7  O 0  1 N N N -13.704 23.803 -31.196 -7.097 6.203  0.244  NIY 3 O2   polymer 1 1 44  ? ? ? 
PRD_002306 N6  N6  N 0  1 N N N -9.279  21.128 -26.993 -4.573 -2.533 0.492  ALA 4 N    polymer 1 1 45  ? ? ? 
PRD_002306 C33 C33 C 0  1 N N S -8.664  21.397 -25.677 -4.208 -3.837 -0.100 ALA 4 CA   polymer 1 1 46  ? ? ? 
PRD_002306 C34 C34 C 0  1 N N N -9.702  21.953 -24.762 -2.919 -4.302 0.527  ALA 4 C    polymer 1 1 47  ? ? ? 
PRD_002306 O8  O8  O 0  1 N N N -10.667 22.563 -25.335 -2.342 -3.605 1.335  ALA 4 O    polymer 1 1 48  ? ? ? 
PRD_002306 C35 C35 C 0  1 N N N -7.571  22.492 -25.881 -4.018 -3.681 -1.610 ALA 4 CB   polymer 1 1 49  ? ? ? 
PRD_002306 C36 C36 C 0  1 N N N -8.502  21.180 -22.736 -3.032 -6.369 -0.845 F7S 5 C1   polymer 1 1 50  ? ? ? 
PRD_002306 N7  N7  N 0  1 N N N -9.620  21.863 -23.396 -2.409 -5.519 0.173  F7S 5 N    polymer 1 1 51  ? ? ? 
PRD_002306 C37 C37 C 0  1 N N S -10.575 22.576 -22.656 -1.179 -5.914 0.895  F7S 5 CA   polymer 1 1 52  ? ? ? 
PRD_002306 C38 C38 C 0  1 N N N -12.015 22.236 -22.942 -0.038 -5.083 0.394  F7S 5 C    polymer 1 1 53  ? ? ? 
PRD_002306 O9  O9  O 0  1 N N N -12.294 21.116 -23.336 -0.206 -3.886 0.292  F7S 5 O    polymer 1 1 54  ? ? ? 
PRD_002306 C39 C39 C 0  1 N N N -10.221 24.088 -22.529 -0.917 -7.397 0.649  F7S 5 CB   polymer 1 1 55  ? ? ? 
PRD_002306 C40 C40 C 0  1 N N S -11.339 24.629 -21.668 0.517  -7.727 1.071  F7S 5 CG   polymer 1 1 56  ? ? ? 
PRD_002306 C41 C41 C 0  1 N N N -12.713 24.546 -22.255 1.493  -6.996 0.151  F7S 5 CD   polymer 1 1 57  ? ? ? 
PRD_002306 O10 O10 O 0  1 N N N -12.530 25.470 -23.330 1.439  -7.581 -1.152 F7S 5 OD   polymer 1 1 58  ? ? ? 
PRD_002306 C42 C42 C 0  1 N N N -11.318 24.473 -20.176 0.741  -7.276 2.516  F7S 5 CE   polymer 1 1 59  ? ? ? 
PRD_002306 N8  N8  N 0  1 N N N -12.914 23.190 -22.961 1.152  -5.582 0.055  LEU 6 N    polymer 1 1 60  ? ? ? 
PRD_002306 C43 C43 C 0  1 N N S -14.316 22.856 -23.378 2.174  -4.660 -0.444 LEU 6 CA   polymer 1 1 61  ? ? ? 
PRD_002306 C44 C44 C 0  1 N N N -14.440 23.364 -24.787 2.171  -3.399 0.380  LEU 6 C    polymer 1 1 62  ? ? ? 
PRD_002306 O11 O11 O 0  1 N N N -15.581 23.799 -25.130 1.560  -3.348 1.426  LEU 6 O    polymer 1 1 63  ? ? ? 
PRD_002306 C45 C45 C 0  1 N N N -15.342 23.343 -22.373 1.877  -4.314 -1.904 LEU 6 CB   polymer 1 1 64  ? ? ? 
PRD_002306 C46 C46 C 0  1 N N N -15.248 22.694 -20.981 0.459  -3.752 -2.017 LEU 6 CG   polymer 1 1 65  ? ? ? 
PRD_002306 C47 C47 C 0  1 N N N -16.148 23.481 -20.023 0.440  -2.308 -1.512 LEU 6 CD1  polymer 1 1 66  ? ? ? 
PRD_002306 C48 C48 C 0  1 N N N -15.709 21.209 -21.071 0.011  -3.787 -3.480 LEU 6 CD2  polymer 1 1 67  ? ? ? 
PRD_002306 N9  N9  N 0  1 N N N -13.510 23.160 -25.670 2.868  -2.312 -0.071 F7V 7 N    polymer 1 1 68  ? ? ? 
PRD_002306 C49 C49 C 0  1 N N S -13.722 23.348 -27.095 2.897  -1.157 0.855  F7V 7 CA   polymer 1 1 69  ? ? ? 
PRD_002306 C50 C50 C 0  1 N N N -13.684 21.998 -27.801 2.312  0.042  0.154  F7V 7 C    polymer 1 1 70  ? ? ? 
PRD_002306 O12 O12 O 0  1 N N N -12.639 21.364 -27.837 2.153  0.038  -1.049 F7V 7 O    polymer 1 1 71  ? ? ? 
PRD_002306 C51 C51 C 0  1 N N N -12.535 24.234 -27.634 4.343  -0.862 1.261  F7V 7 CB   polymer 1 1 72  ? ? ? 
PRD_002306 C52 C52 C 0  1 N N N -12.549 25.630 -27.038 4.875  -2.003 2.088  F7V 7 CG   polymer 1 1 73  ? ? ? 
PRD_002306 C53 C53 C 0  1 N N N -11.694 26.252 -26.220 5.936  -2.661 1.690  F7V 7 CD   polymer 1 1 74  ? ? ? 
PRD_002306 C54 C54 C 0  1 N N N -11.961 27.778 -25.922 6.402  -3.873 2.456  F7V 7 CE   polymer 1 1 75  ? ? ? 
PRD_002306 H1  H1  H 0  1 N N N -16.962 20.577 -29.492 2.274  1.638  -1.710 F7P 1 H1   polymer 1 1 76  ? ? ? 
PRD_002306 H2  H2  H 0  1 N N N -16.780 19.987 -27.805 1.830  3.361  -1.663 F7P 1 H3   polymer 1 1 77  ? ? ? 
PRD_002306 H3  H3  H 0  1 N N N -14.384 19.601 -28.185 1.440  3.170  0.795  F7P 1 HA   polymer 1 1 78  ? ? ? 
PRD_002306 H4  H4  H 0  1 N N N -15.645 22.167 -28.231 2.067  1.145  1.860  F7P 1 H2   polymer 1 1 79  ? ? ? 
PRD_002306 H5  H5  H 0  1 N N N -19.635 17.334 -31.021 6.843  7.684  1.090  F7P 1 H7   polymer 1 1 80  ? ? ? 
PRD_002306 H6  H6  H 0  1 N N N -19.574 17.262 -32.815 5.423  8.153  2.055  F7P 1 H8   polymer 1 1 81  ? ? ? 
PRD_002306 H7  H7  H 0  1 N N N -20.802 16.305 -31.919 6.568  6.944  2.685  F7P 1 H9   polymer 1 1 82  ? ? ? 
PRD_002306 H8  H8  H 0  1 N N N -19.018 14.896 -30.928 4.511  5.858  1.827  F7P 1 H10  polymer 1 1 83  ? ? ? 
PRD_002306 H9  H9  H 0  1 N N N -16.672 13.901 -31.118 6.119  4.162  2.711  F7P 1 H11  polymer 1 1 84  ? ? ? 
PRD_002306 H10 H10 H 0  1 N N N -16.775 14.021 -32.907 7.539  3.694  1.746  F7P 1 H12  polymer 1 1 85  ? ? ? 
PRD_002306 H11 H11 H 0  1 N N N -15.418 14.807 -32.032 7.458  5.312  2.483  F7P 1 H13  polymer 1 1 86  ? ? ? 
PRD_002306 H12 H12 H 0  1 N N N -16.842 18.596 -31.463 3.418  4.846  0.176  F7P 1 H14  polymer 1 1 87  ? ? ? 
PRD_002306 H13 H13 H 0  1 N N N -16.528 17.925 -26.416 4.266  0.219  -1.809 F7P 1 H15  polymer 1 1 88  ? ? ? 
PRD_002306 H14 H14 H 0  1 N N N -17.385 13.994 -29.391 8.048  2.815  0.035  F7P 1 H16  polymer 1 1 89  ? ? ? 
PRD_002306 H15 H15 H 0  1 N N N -16.806 15.645 -25.493 6.530  -0.703 -1.838 F7P 1 H17  polymer 1 1 90  ? ? ? 
PRD_002306 H16 H16 H 0  1 N N N -17.424 13.778 -26.951 8.413  0.589  -0.930 F7P 1 H18  polymer 1 1 91  ? ? ? 
PRD_002306 H17 H17 H 0  1 N N N -17.427 17.540 -33.216 7.924  4.732  -0.493 F7P 1 H19  polymer 1 1 92  ? ? ? 
PRD_002306 H18 H18 H 0  1 N N N -15.809 16.761 -33.181 6.779  5.940  -1.123 F7P 1 H20  polymer 1 1 93  ? ? ? 
PRD_002306 H19 H19 H 0  1 N N N -17.166 15.975 -34.057 7.844  6.350  0.243  F7P 1 H21  polymer 1 1 94  ? ? ? 
PRD_002306 H20 H20 H 0  1 N N N -18.559 14.028 -33.077 5.252  7.051  -0.714 F7P 1 H22  polymer 1 1 95  ? ? ? 
PRD_002306 H21 H21 H 0  1 N N N -13.687 19.855 -32.628 -0.045 4.571  0.871  MLE 2 HN1  polymer 1 1 96  ? ? ? 
PRD_002306 H22 H22 H 0  1 N N N -12.015 19.407 -32.149 -1.716 4.339  1.437  MLE 2 HN2  polymer 1 1 97  ? ? ? 
PRD_002306 H23 H23 H 0  1 N N N -13.267 18.133 -32.337 -0.403 3.344  2.109  MLE 2 HN3  polymer 1 1 98  ? ? ? 
PRD_002306 H24 H24 H 0  1 N N N -12.969 18.693 -28.622 -2.829 3.644  -0.495 MLE 2 HA   polymer 1 1 99  ? ? ? 
PRD_002306 H25 H25 H 0  1 N N N -14.299 16.995 -29.824 -1.645 1.272  -2.004 MLE 2 HB2  polymer 1 1 100 ? ? ? 
PRD_002306 H26 H26 H 0  1 N N N -12.870 16.627 -30.848 -3.017 2.287  -2.511 MLE 2 HB3  polymer 1 1 101 ? ? ? 
PRD_002306 H27 H27 H 0  1 N N N -11.633 15.902 -28.967 -0.179 3.311  -2.056 MLE 2 HG   polymer 1 1 102 ? ? ? 
PRD_002306 H28 H28 H 0  0 N N N -12.589 15.632 -26.735 -1.689 2.713  -4.640 MLE 2 HD11 polymer 1 1 103 ? ? ? 
PRD_002306 H29 H29 H 0  0 N N N -12.498 17.369 -27.184 -0.080 3.466  -4.528 MLE 2 HD12 polymer 1 1 104 ? ? ? 
PRD_002306 H30 H30 H 0  0 N N N -14.072 16.507 -27.247 -0.312 1.782  -4.003 MLE 2 HD13 polymer 1 1 105 ? ? ? 
PRD_002306 H31 H31 H 0  0 N N N -13.081 13.862 -28.525 -1.972 4.988  -1.707 MLE 2 HD21 polymer 1 1 106 ? ? ? 
PRD_002306 H32 H32 H 0  0 N N N -14.487 14.742 -29.215 -1.049 5.338  -3.188 MLE 2 HD22 polymer 1 1 107 ? ? ? 
PRD_002306 H33 H33 H 0  0 N N N -13.074 14.352 -30.253 -2.658 4.586  -3.299 MLE 2 HD23 polymer 1 1 108 ? ? ? 
PRD_002306 H34 H34 H 0  1 N N N -11.245 20.593 -28.826 -4.158 1.071  -1.490 NIY 3 H    polymer 1 1 109 ? ? ? 
PRD_002306 H35 H35 H 0  1 N N N -8.701  19.566 -29.870 -4.514 -0.032 1.278  NIY 3 HA   polymer 1 1 110 ? ? ? 
PRD_002306 H36 H36 H 0  1 N N N -10.568 21.701 -29.178 -6.548 0.221  -0.985 NIY 3 HB2  polymer 1 1 111 ? ? ? 
PRD_002306 H37 H37 H 0  1 N N N -8.863  22.067 -29.608 -6.856 -0.601 0.563  NIY 3 HB3  polymer 1 1 112 ? ? ? 
PRD_002306 H38 H38 H 0  1 N N N -11.734 22.744 -30.333 -6.291 2.631  -1.085 NIY 3 HD1  polymer 1 1 113 ? ? ? 
PRD_002306 H39 H39 H 0  1 N N N -8.671  20.572 -32.409 -7.038 0.662  2.625  NIY 3 HD2  polymer 1 1 114 ? ? ? 
PRD_002306 H40 H40 H 0  1 N N N -9.912  20.803 -34.576 -7.590 2.823  3.666  NIY 3 HE2  polymer 1 1 115 ? ? ? 
PRD_002306 H41 H41 H 0  1 N N N -13.105 22.386 -34.697 -8.484 5.380  2.388  NIY 3 HH   polymer 1 1 116 ? ? ? 
PRD_002306 H42 H42 H 0  1 N N N -10.176 21.515 -27.204 -4.872 -2.455 1.412  ALA 4 H    polymer 1 1 117 ? ? ? 
PRD_002306 H43 H43 H 0  1 N N N -8.212  20.487 -25.255 -4.996 -4.563 0.101  ALA 4 HA   polymer 1 1 118 ? ? ? 
PRD_002306 H44 H44 H 0  1 N N N -7.092  22.717 -24.917 -3.115 -3.103 -1.805 ALA 4 HB1  polymer 1 1 119 ? ? ? 
PRD_002306 H45 H45 H 0  1 N N N -6.814  22.126 -26.590 -3.926 -4.666 -2.068 ALA 4 HB2  polymer 1 1 120 ? ? ? 
PRD_002306 H46 H46 H 0  1 N N N -8.037  23.405 -26.280 -4.879 -3.163 -2.032 ALA 4 HB3  polymer 1 1 121 ? ? ? 
PRD_002306 H47 H47 H 0  1 N N N -7.876  20.685 -23.493 -3.972 -5.920 -1.167 F7S 5 H1   polymer 1 1 122 ? ? ? 
PRD_002306 H48 H48 H 0  1 N N N -7.898  21.915 -22.184 -2.362 -6.462 -1.700 F7S 5 H4   polymer 1 1 123 ? ? ? 
PRD_002306 H49 H49 H 0  1 N N N -8.894  20.427 -22.036 -3.226 -7.356 -0.426 F7S 5 H3   polymer 1 1 124 ? ? ? 
PRD_002306 H50 H50 H 0  1 N N N -10.437 22.212 -21.627 -1.327 -5.737 1.957  F7S 5 HA   polymer 1 1 125 ? ? ? 
PRD_002306 H51 H51 H 0  1 N N N -9.245  24.226 -22.041 -1.616 -7.994 1.235  F7S 5 H7   polymer 1 1 126 ? ? ? 
PRD_002306 H52 H52 H 0  1 N N N -10.210 24.576 -23.515 -1.045 -7.620 -0.411 F7S 5 H8   polymer 1 1 127 ? ? ? 
PRD_002306 H53 H53 H 0  1 N N N -11.150 25.709 -21.757 0.681  -8.802 0.996  F7S 5 H9   polymer 1 1 128 ? ? ? 
PRD_002306 H54 H54 H 0  1 N N N -13.520 24.796 -21.550 2.504  -7.095 0.548  F7S 5 H11  polymer 1 1 129 ? ? ? 
PRD_002306 H55 H55 H 0  1 N N N -13.336 25.542 -23.827 2.089  -7.222 -1.771 F7S 5 H12  polymer 1 1 130 ? ? ? 
PRD_002306 H56 H56 H 0  1 N N N -12.219 24.935 -19.746 0.041  -7.795 3.171  F7S 5 H13  polymer 1 1 131 ? ? ? 
PRD_002306 H57 H57 H 0  1 N N N -11.296 23.404 -19.920 1.762  -7.511 2.816  F7S 5 H14  polymer 1 1 132 ? ? ? 
PRD_002306 H58 H58 H 0  1 N N N -10.423 24.966 -19.768 0.579  -6.201 2.590  F7S 5 H15  polymer 1 1 133 ? ? ? 
PRD_002306 H59 H59 H 0  1 N N N -14.395 21.759 -23.417 3.154  -5.133 -0.377 LEU 6 HA   polymer 1 1 134 ? ? ? 
PRD_002306 H60 H60 H 0  1 N N N -15.213 24.429 -22.253 2.592  -3.568 -2.254 LEU 6 HB2  polymer 1 1 135 ? ? ? 
PRD_002306 H61 H61 H 0  1 N N N -16.343 23.135 -22.779 1.962  -5.213 -2.515 LEU 6 HB3  polymer 1 1 136 ? ? ? 
PRD_002306 H62 H62 H 0  1 N N N -14.207 22.731 -20.626 -0.220 -4.356 -1.415 LEU 6 HG   polymer 1 1 137 ? ? ? 
PRD_002306 H63 H63 H 0  0 N N N -16.096 23.034 -19.019 1.172  -1.720 -2.066 LEU 6 HD11 polymer 1 1 138 ? ? ? 
PRD_002306 H64 H64 H 0  0 N N N -15.808 24.526 -19.976 -0.553 -1.884 -1.660 LEU 6 HD12 polymer 1 1 139 ? ? ? 
PRD_002306 H65 H65 H 0  0 N N N -17.186 23.449 -20.386 0.689  -2.290 -0.451 LEU 6 HD13 polymer 1 1 140 ? ? ? 
PRD_002306 H66 H66 H 0  0 N N N -15.643 20.743 -20.077 0.024  -4.816 -3.839 LEU 6 HD21 polymer 1 1 141 ? ? ? 
PRD_002306 H67 H67 H 0  0 N N N -16.749 21.169 -21.426 -1.000 -3.387 -3.560 LEU 6 HD22 polymer 1 1 142 ? ? ? 
PRD_002306 H68 H68 H 0  0 N N N -15.061 20.666 -21.774 0.690  -3.183 -4.082 LEU 6 HD23 polymer 1 1 143 ? ? ? 
PRD_002306 H69 H69 H 0  1 N N N -12.609 22.861 -25.356 3.311  -2.299 -0.934 F7V 7 H2   polymer 1 1 144 ? ? ? 
PRD_002306 H70 H70 H 0  1 N N N -14.678 23.854 -27.293 2.308  -1.385 1.743  F7V 7 HA   polymer 1 1 145 ? ? ? 
PRD_002306 H71 H71 H 0  1 N N N -11.583 23.747 -27.375 4.955  -0.744 0.367  F7V 7 H5   polymer 1 1 146 ? ? ? 
PRD_002306 H72 H72 H 0  1 N N N -12.620 24.314 -28.728 4.375  0.057  1.847  F7V 7 H6   polymer 1 1 147 ? ? ? 
PRD_002306 H73 H73 H 0  1 N N N -13.402 26.227 -27.326 4.383  -2.279 3.009  F7V 7 H7   polymer 1 1 148 ? ? ? 
PRD_002306 H74 H74 H 0  1 N N N -10.855 25.732 -25.781 6.476  -2.336 0.813  F7V 7 H8   polymer 1 1 149 ? ? ? 
PRD_002306 H75 H75 H 0  1 N N N -11.187 28.160 -25.240 7.292  -4.284 1.978  F7V 7 H9   polymer 1 1 150 ? ? ? 
PRD_002306 H76 H76 H 0  1 N N N -11.932 28.346 -26.864 6.640  -3.586 3.480  F7V 7 H10  polymer 1 1 151 ? ? ? 
PRD_002306 H77 H77 H 0  1 N N N -12.950 27.893 -25.455 5.613  -4.624 2.463  F7V 7 H11  polymer 1 1 152 ? ? ? 
# 
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_002306 C16 C15 SING N N 1   
PRD_002306 O2  C5  SING N N 2   
PRD_002306 C6  C15 SING N N 3   
PRD_002306 C4  C5  SING N N 4   
PRD_002306 C15 C5  SING N N 5   
PRD_002306 C15 N2  SING N N 6   
PRD_002306 O1  C3  DOUB N N 7   
PRD_002306 N2  C8  SING Y N 8   
PRD_002306 N2  C10 SING Y N 9   
PRD_002306 C8  C7  DOUB Y N 10  
PRD_002306 C3  C2  SING N N 11  
PRD_002306 C7  C1  SING N N 12  
PRD_002306 C7  C9  SING Y N 13  
PRD_002306 C10 C12 DOUB Y N 14  
PRD_002306 C10 C9  SING Y N 15  
PRD_002306 C2  C1  SING N N 16  
PRD_002306 C2  N1  SING N N 17  
PRD_002306 C12 C14 SING Y N 18  
PRD_002306 C9  C11 DOUB Y N 19  
PRD_002306 C14 C13 DOUB Y N 20  
PRD_002306 C11 C13 SING Y N 21  
PRD_002306 C1  H1  SING N N 22  
PRD_002306 C1  H2  SING N N 23  
PRD_002306 C2  H3  SING N N 24  
PRD_002306 N1  H4  SING N N 25  
PRD_002306 C4  H5  SING N N 26  
PRD_002306 C4  H6  SING N N 27  
PRD_002306 C4  H7  SING N N 28  
PRD_002306 C5  H8  SING N N 29  
PRD_002306 C6  H9  SING N N 30  
PRD_002306 C6  H10 SING N N 31  
PRD_002306 C6  H11 SING N N 32  
PRD_002306 C8  H12 SING N N 33  
PRD_002306 C11 H13 SING N N 34  
PRD_002306 C12 H14 SING N N 35  
PRD_002306 C13 H15 SING N N 36  
PRD_002306 C14 H16 SING N N 37  
PRD_002306 C16 H17 SING N N 38  
PRD_002306 C16 H18 SING N N 39  
PRD_002306 C16 H19 SING N N 40  
PRD_002306 O2  H20 SING N N 41  
PRD_002306 N3  C17 SING N N 42  
PRD_002306 N3  C18 SING N N 43  
PRD_002306 C17 H21 SING N N 44  
PRD_002306 C17 H22 SING N N 45  
PRD_002306 C17 H23 SING N N 46  
PRD_002306 C18 C19 SING N N 47  
PRD_002306 C18 C23 SING N N 48  
PRD_002306 C18 H24 SING N N 49  
PRD_002306 C19 C20 SING N N 50  
PRD_002306 C19 H25 SING N N 51  
PRD_002306 C19 H26 SING N N 52  
PRD_002306 C20 C21 SING N N 53  
PRD_002306 C20 C22 SING N N 54  
PRD_002306 C20 H27 SING N N 55  
PRD_002306 C21 H28 SING N N 56  
PRD_002306 C21 H29 SING N N 57  
PRD_002306 C21 H30 SING N N 58  
PRD_002306 C22 H31 SING N N 59  
PRD_002306 C22 H32 SING N N 60  
PRD_002306 C22 H33 SING N N 61  
PRD_002306 C23 O3  DOUB N N 62  
PRD_002306 N4  C24 SING N N 63  
PRD_002306 N4  H34 SING N N 64  
PRD_002306 C24 C25 SING N N 65  
PRD_002306 C24 C26 SING N N 66  
PRD_002306 C24 H35 SING N N 67  
PRD_002306 C25 O4  DOUB N N 68  
PRD_002306 C26 C27 SING N N 69  
PRD_002306 C26 H36 SING N N 70  
PRD_002306 C26 H37 SING N N 71  
PRD_002306 C27 C28 DOUB Y N 72  
PRD_002306 C27 C29 SING Y N 73  
PRD_002306 C28 C30 SING Y N 74  
PRD_002306 C28 H38 SING N N 75  
PRD_002306 C29 C31 DOUB Y N 76  
PRD_002306 C29 H39 SING N N 77  
PRD_002306 C30 C32 DOUB Y N 78  
PRD_002306 C30 N5  SING N N 79  
PRD_002306 C31 C32 SING Y N 80  
PRD_002306 C31 H40 SING N N 81  
PRD_002306 C32 O5  SING N N 82  
PRD_002306 O5  H41 SING N N 83  
PRD_002306 N5  O6  SING N N 84  
PRD_002306 N5  O7  DOUB N N 85  
PRD_002306 N6  C33 SING N N 86  
PRD_002306 N6  H42 SING N N 87  
PRD_002306 C33 C34 SING N N 88  
PRD_002306 C33 C35 SING N N 89  
PRD_002306 C33 H43 SING N N 90  
PRD_002306 C34 O8  DOUB N N 91  
PRD_002306 C35 H44 SING N N 92  
PRD_002306 C35 H45 SING N N 93  
PRD_002306 C35 H46 SING N N 94  
PRD_002306 N7  C36 SING N N 95  
PRD_002306 N7  C37 SING N N 96  
PRD_002306 O9  C38 DOUB N N 97  
PRD_002306 O10 C41 SING N N 98  
PRD_002306 C38 C37 SING N N 99  
PRD_002306 C37 C39 SING N N 100 
PRD_002306 C39 C40 SING N N 101 
PRD_002306 C41 C40 SING N N 102 
PRD_002306 C40 C42 SING N N 103 
PRD_002306 C36 H47 SING N N 104 
PRD_002306 C36 H48 SING N N 105 
PRD_002306 C36 H49 SING N N 106 
PRD_002306 C37 H50 SING N N 107 
PRD_002306 C39 H51 SING N N 108 
PRD_002306 C39 H52 SING N N 109 
PRD_002306 C40 H53 SING N N 110 
PRD_002306 C41 H54 SING N N 111 
PRD_002306 O10 H55 SING N N 112 
PRD_002306 C42 H56 SING N N 113 
PRD_002306 C42 H57 SING N N 114 
PRD_002306 C42 H58 SING N N 115 
PRD_002306 N8  C43 SING N N 116 
PRD_002306 C43 C44 SING N N 117 
PRD_002306 C43 C45 SING N N 118 
PRD_002306 C43 H59 SING N N 119 
PRD_002306 C44 O11 DOUB N N 120 
PRD_002306 C45 C46 SING N N 121 
PRD_002306 C45 H60 SING N N 122 
PRD_002306 C45 H61 SING N N 123 
PRD_002306 C46 C47 SING N N 124 
PRD_002306 C46 C48 SING N N 125 
PRD_002306 C46 H62 SING N N 126 
PRD_002306 C47 H63 SING N N 127 
PRD_002306 C47 H64 SING N N 128 
PRD_002306 C47 H65 SING N N 129 
PRD_002306 C48 H66 SING N N 130 
PRD_002306 C48 H67 SING N N 131 
PRD_002306 C48 H68 SING N N 132 
PRD_002306 O12 C50 DOUB N N 133 
PRD_002306 C50 C49 SING N N 134 
PRD_002306 C51 C49 SING N N 135 
PRD_002306 C51 C52 SING N N 136 
PRD_002306 C49 N9  SING N N 137 
PRD_002306 C52 C53 DOUB N E 138 
PRD_002306 C53 C54 SING N N 139 
PRD_002306 N9  H69 SING N N 140 
PRD_002306 C49 H70 SING N N 141 
PRD_002306 C51 H71 SING N N 142 
PRD_002306 C51 H72 SING N N 143 
PRD_002306 C52 H73 SING N N 144 
PRD_002306 C53 H74 SING N N 145 
PRD_002306 C54 H75 SING N N 146 
PRD_002306 C54 H76 SING N N 147 
PRD_002306 C54 H77 SING N N 148 
PRD_002306 C3  N3  SING N N 149 
PRD_002306 N1  C50 SING N N 150 
PRD_002306 C23 N4  SING N N 151 
PRD_002306 C25 N6  SING N N 152 
PRD_002306 C34 N7  SING N N 153 
PRD_002306 C38 N8  SING N N 154 
PRD_002306 C41 N8  SING N N 155 
PRD_002306 C44 N9  SING N N 156 
# 
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_002306 SMILES           ACDLabs              12.01 "C(C1NC(C(NC(C(N3C(C(N(C(C(NC(C(NC(C(N(C1=O)C)CC(C)C)=O)Cc2cc(c(cc2)O)[N+]([O-])=O)=O)C)=O)C)CC(C)C3O)=O)CC(C)C)=O)C\C=C\C)=O)c5c4ccccc4n(c5)C(C(C)O)(C)C"                                                                                                                                                                                                                                                                     
PRD_002306 InChI            InChI                1.06  "InChI=1S/C54H77N9O12/c1-13-14-18-37-46(66)58-39(27-35-28-61(54(9,10)33(8)64)40-19-16-15-17-36(35)40)52(72)59(11)42(22-29(2)3)48(68)57-38(25-34-20-21-45(65)41(26-34)63(74)75)47(67)55-32(7)51(71)60(12)44-24-31(6)50(70)62(53(44)73)43(23-30(4)5)49(69)56-37/h13-17,19-21,26,28-33,37-39,42-44,50,64-65,70H,18,22-25,27H2,1-12H3,(H,55,67)(H,56,69)(H,57,68)(H,58,66)/b14-13+/t31-,32-,33+,37-,38-,39-,42-,43-,44-,50+/m0/s1" 
PRD_002306 InChIKey         InChI                1.06  INOZVACIAGQCKI-JCFPFECDSA-N                                                                                                                                                                                                                                                                                                                                                                                                    
PRD_002306 SMILES_CANONICAL CACTVS               3.385 "C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)[N@]2[C@H](O)[C@@H](C)C[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(O)c(c3)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc4cn(c5ccccc45)C(C)(C)[C@@H](C)O)NC1=O)C2=O"                                                                                                                                                                                                                         
PRD_002306 SMILES           CACTVS               3.385 "CC=CC[CH]1NC(=O)[CH](CC(C)C)[N]2[CH](O)[CH](C)C[CH](N(C)C(=O)[CH](C)NC(=O)[CH](Cc3ccc(O)c(c3)[N+]([O-])=O)NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](Cc4cn(c5ccccc45)C(C)(C)[CH](C)O)NC1=O)C2=O"                                                                                                                                                                                                                                         
PRD_002306 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C/C[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H]2C[C@@H](C(N(C2=O)[C@H](C(=O)N1)CC(C)C)O)C)C)C)Cc3ccc(c(c3)[N+](=O)[O-])O)CC(C)C)C)Cc4cn(c5c4cccc5)C(C)(C)[C@@H](C)O"                                                                                                                                                                                                                               
PRD_002306 SMILES           "OpenEye OEToolkits" 2.0.7 "CC=CCC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C2CC(C(N(C2=O)C(C(=O)N1)CC(C)C)O)C)C)C)Cc3ccc(c(c3)[N+](=O)[O-])O)CC(C)C)C)Cc4cn(c5c4cccc5)C(C)(C)C(C)O"                                                                                                                                                                                                                                                                       
# 
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_002306 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,5R,8S,11S,14R,17S,20S,22R,23S)-5-[(2E)-but-2-en-1-yl]-23-hydroxy-8-({1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-1H-indol-3-yl}methyl)-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone"                       
PRD_002306 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},5~{S},8~{S},11~{S},14~{S},17~{S},20~{S},22~{S})-5-[(~{E})-but-2-enyl]-10,17,19,22-tetramethyl-8-[[1-[(3~{R})-2-methyl-3-oxidanyl-butan-2-yl]indol-3-yl]methyl]-2,11-bis(2-methylpropyl)-14-[(3-nitro-4-oxidanyl-phenyl)methyl]-23-oxidanyl-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone" 
# 
