data_PRDCC_002251
# 
_chem_comp.id                                    PRD_002251 
_chem_comp.name                                  "(3S,6S,9R,10R,11S,12R,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone" 
_chem_comp.formula                               "C34 H50 N4 O8" 
_chem_comp.formula_weight                        642.783 
_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_002251 C1  C1  C 0 1 N N R 72.835 51.662 66.857 -3.479 2.163  0.084  78G ? C1  non-polymer 1 1 1  ? ? ? 
PRD_002251 C2  C2  C 0 1 N N R 73.449 51.990 65.448 -3.851 0.701  0.347  78G ? C2  non-polymer 1 1 2  ? ? ? 
PRD_002251 C3  C3  C 0 1 N N S 72.741 53.137 64.657 -5.275 0.436  -0.143 78G ? C3  non-polymer 1 1 3  ? ? ? 
PRD_002251 C4  C4  C 0 1 N N S 73.369 53.295 63.229 -5.620 -1.040 0.066  78G ? C4  non-polymer 1 1 4  ? ? ? 
PRD_002251 C5  C5  C 0 1 N N N 72.763 54.513 62.571 -4.546 -1.895 -0.558 78G ? C5  non-polymer 1 1 5  ? ? ? 
PRD_002251 C6  C6  C 0 1 N N N 75.278 61.652 64.736 4.592  -2.930 1.357  78G ? C6  non-polymer 1 1 6  ? ? ? 
PRD_002251 C7  C7  C 0 1 N N N 75.217 62.043 66.220 5.867  -2.223 0.886  78G ? C7  non-polymer 1 1 7  ? ? ? 
PRD_002251 C8  C8  C 0 1 N N N 75.792 60.949 67.115 5.512  -0.763 0.571  78G ? C8  non-polymer 1 1 8  ? ? ? 
PRD_002251 N1  N1  N 0 1 N N S 75.186 59.665 66.752 4.051  -0.657 0.496  78G ? N2  non-polymer 1 1 9  ? ? ? 
PRD_002251 N2  N2  N 0 1 N N N 75.365 59.201 65.435 3.340  -1.557 -0.240 78G ? N3  non-polymer 1 1 10 ? ? ? 
PRD_002251 C9  C9  C 0 1 N N S 74.855 60.197 64.454 3.556  -2.927 0.233  78G ? C9  non-polymer 1 1 11 ? ? ? 
PRD_002251 C10 C10 C 0 1 N N N 75.218 59.728 63.047 2.257  -3.495 0.746  78G ? C10 non-polymer 1 1 12 ? ? ? 
PRD_002251 O1  O1  O 0 1 N N N 74.365 60.251 62.116 1.684  -4.537 0.124  78G ? O1  non-polymer 1 1 13 ? ? ? 
PRD_002251 O2  O2  O 0 1 N N N 76.139 58.983 62.759 1.732  -3.012 1.720  78G ? O2  non-polymer 1 1 14 ? ? ? 
PRD_002251 C11 C11 C 0 1 N N N 74.656 59.865 60.754 0.461  -5.059 0.708  78G ? C25 non-polymer 1 1 15 ? ? ? 
PRD_002251 C12 C12 C 0 1 N N N 73.639 58.833 60.245 -0.696 -4.884 -0.276 78G ? C26 non-polymer 1 1 16 ? ? ? 
PRD_002251 C13 C13 C 0 1 N N N 73.925 57.533 60.913 -1.772 -4.039 0.357  78G ? C27 non-polymer 1 1 17 ? ? ? 
PRD_002251 C14 C14 C 0 1 N N N 73.027 56.675 61.410 -2.644 -3.390 -0.407 78G ? C28 non-polymer 1 1 18 ? ? ? 
PRD_002251 C15 C15 C 0 1 N N N 73.521 55.470 62.033 -3.691 -2.560 0.211  78G ? C29 non-polymer 1 1 19 ? ? ? 
PRD_002251 C16 C16 C 0 1 N N N 73.064 52.748 67.921 -2.000 2.344  0.303  78G ? C30 non-polymer 1 1 20 ? ? ? 
PRD_002251 O3  O3  O 0 1 N N N 72.177 53.136 68.662 -1.314 1.406  0.652  78G ? O6  non-polymer 1 1 21 ? ? ? 
PRD_002251 C17 C17 C 0 1 N N N 73.409 50.369 67.452 -4.253 3.067  1.046  78G ? C31 non-polymer 1 1 22 ? ? ? 
PRD_002251 C18 C18 C 0 1 N N N 72.721 54.521 65.354 -5.374 0.777  -1.632 78G ? C32 non-polymer 1 1 23 ? ? ? 
PRD_002251 O4  O4  O 0 1 N N N 73.137 52.102 62.463 -6.877 -1.329 -0.549 78G ? O7  non-polymer 1 1 24 ? ? ? 
PRD_002251 O5  O5  O 0 1 N N N 74.855 52.307 65.518 -2.941 -0.153 -0.350 78G ? O8  non-polymer 1 1 25 ? ? ? 
PRD_002251 C19 C19 C 0 1 N N N 74.070 51.906 61.404 -7.612 -2.372 0.094  78G ? C33 non-polymer 1 1 26 ? ? ? 
PRD_002251 C20 C20 C 0 1 N N N 75.699 51.387 64.819 -2.473 0.384  -1.589 78G ? C34 non-polymer 1 1 27 ? ? ? 
PRD_002251 N3  N3  N 0 1 N N N 74.363 53.274 67.949 -1.438 3.572  0.106  78G ? N1  non-polymer 1 1 28 ? ? ? 
PRD_002251 C21 C21 C 0 1 N N S 74.763 54.336 68.878 0.027  3.632  0.332  78G ? C21 non-polymer 1 1 29 ? ? ? 
PRD_002251 C22 C22 C 0 1 N N N 74.926 55.491 67.893 0.563  2.225  0.271  78G ? C20 non-polymer 1 1 30 ? ? ? 
PRD_002251 O6  O6  O 0 1 N N N 75.813 55.541 67.028 0.172  1.459  -0.584 78G ? O5  non-polymer 1 1 31 ? ? ? 
PRD_002251 C23 C23 C 0 1 N N N 75.986 54.118 69.790 0.313  4.236  1.709  78G ? C22 non-polymer 1 1 32 ? ? ? 
PRD_002251 C24 C24 C 0 1 N N N 76.226 55.377 70.639 -0.150 5.694  1.733  78G ? C23 non-polymer 1 1 33 ? ? ? 
PRD_002251 C25 C25 C 0 1 N N N 75.756 52.889 70.667 -0.438 3.444  2.780  78G ? C24 non-polymer 1 1 34 ? ? ? 
PRD_002251 C26 C26 C 0 1 N N N 74.437 58.938 67.641 3.412  0.331  1.156  78G ? C11 non-polymer 1 1 35 ? ? ? 
PRD_002251 C27 C27 C 0 1 N N S 73.814 57.624 67.162 1.908  0.407  1.104  78G ? C12 non-polymer 1 1 36 ? ? ? 
PRD_002251 O7  O7  O 0 1 N N N 74.227 59.296 68.808 4.044  1.152  1.786  78G ? O3  non-polymer 1 1 37 ? ? ? 
PRD_002251 C28 C28 C 0 1 N N N 72.309 57.722 66.841 1.410  -0.203 -0.207 78G ? C13 non-polymer 1 1 38 ? ? ? 
PRD_002251 C29 C29 C 0 1 Y N N 71.888 58.903 66.027 2.139  0.430  -1.365 78G ? C14 non-polymer 1 1 39 ? ? ? 
PRD_002251 C30 C30 C 0 1 Y N N 71.860 58.848 64.619 1.949  -0.051 -2.647 78G ? C15 non-polymer 1 1 40 ? ? ? 
PRD_002251 C31 C31 C 0 1 Y N N 71.483 59.984 63.886 2.612  0.531  -3.711 78G ? C16 non-polymer 1 1 41 ? ? ? 
PRD_002251 C32 C32 C 0 1 Y N N 71.129 61.158 64.571 3.466  1.595  -3.496 78G ? C17 non-polymer 1 1 42 ? ? ? 
PRD_002251 C33 C33 C 0 1 Y N N 71.145 61.206 65.963 3.658  2.080  -2.210 78G ? C18 non-polymer 1 1 43 ? ? ? 
PRD_002251 C34 C34 C 0 1 Y N N 71.530 60.077 66.694 2.992  1.495  -1.144 78G ? C19 non-polymer 1 1 44 ? ? ? 
PRD_002251 O8  O8  O 0 1 N N N 70.769 62.363 66.601 4.497  3.127  -1.995 78G ? O4  non-polymer 1 1 45 ? ? ? 
PRD_002251 N4  N4  N 0 1 N N N 73.989 56.470 67.990 1.491  1.821  1.181  78G ? N4  non-polymer 1 1 46 ? ? ? 
PRD_002251 H1  H1  H 0 1 N N N 71.751 51.530 66.729 -3.730 2.424  -0.943 78G ? H1  non-polymer 1 1 47 ? ? ? 
PRD_002251 H2  H2  H 0 1 N N N 73.338 51.079 64.842 -3.792 0.498  1.416  78G ? H2  non-polymer 1 1 48 ? ? ? 
PRD_002251 H3  H3  H 0 1 N N N 71.694 52.831 64.515 -5.974 1.056  0.419  78G ? H3  non-polymer 1 1 49 ? ? ? 
PRD_002251 H4  H4  H 0 1 N N N 74.450 53.457 63.348 -5.679 -1.252 1.133  78G ? H4  non-polymer 1 1 50 ? ? ? 
PRD_002251 H5  H5  H 0 1 N N N 71.688 54.611 62.535 -4.470 -1.967 -1.633 78G ? H5  non-polymer 1 1 51 ? ? ? 
PRD_002251 H6  H6  H 0 1 N N N 76.312 61.786 64.385 4.827  -3.958 1.631  78G ? H7  non-polymer 1 1 52 ? ? ? 
PRD_002251 H7  H7  H 0 1 N N N 74.610 62.322 64.174 4.187  -2.408 2.224  78G ? H8  non-polymer 1 1 53 ? ? ? 
PRD_002251 H8  H8  H 0 1 N N N 75.795 62.967 66.370 6.620  -2.257 1.673  78G ? H9  non-polymer 1 1 54 ? ? ? 
PRD_002251 H9  H9  H 0 1 N N N 74.168 62.218 66.500 6.248  -2.711 -0.011 78G ? H10 non-polymer 1 1 55 ? ? ? 
PRD_002251 H10 H10 H 0 1 N N N 76.882 60.894 66.976 5.889  -0.113 1.361  78G ? H11 non-polymer 1 1 56 ? ? ? 
PRD_002251 H11 H11 H 0 1 N N N 75.567 61.178 68.167 5.952  -0.474 -0.384 78G ? H12 non-polymer 1 1 57 ? ? ? 
PRD_002251 H12 H12 H 0 1 N N N 74.867 58.341 65.319 3.559  -1.475 -1.222 78G ? H13 non-polymer 1 1 58 ? ? ? 
PRD_002251 H13 H13 H 0 1 N N N 73.757 60.176 64.517 3.919  -3.543 -0.593 78G ? H14 non-polymer 1 1 59 ? ? ? 
PRD_002251 H14 H14 H 0 1 N N N 75.664 59.427 60.712 0.589  -6.118 0.932  78G ? H32 non-polymer 1 1 60 ? ? ? 
PRD_002251 H15 H15 H 0 1 N N N 74.616 60.757 60.111 0.238  -4.519 1.628  78G ? H33 non-polymer 1 1 61 ? ? ? 
PRD_002251 H16 H16 H 0 1 N N N 72.619 59.162 60.491 -0.334 -4.393 -1.179 78G ? H34 non-polymer 1 1 62 ? ? ? 
PRD_002251 H17 H17 H 0 1 N N N 73.735 58.721 59.155 -1.105 -5.861 -0.534 78G ? H35 non-polymer 1 1 63 ? ? ? 
PRD_002251 H18 H18 H 0 1 N N N 74.964 57.254 61.006 -1.830 -3.959 1.432  78G ? H36 non-polymer 1 1 64 ? ? ? 
PRD_002251 H19 H19 H 0 1 N N N 71.968 56.877 61.347 -2.587 -3.472 -1.482 78G ? H37 non-polymer 1 1 65 ? ? ? 
PRD_002251 H20 H20 H 0 1 N N N 74.592 55.332 62.066 -3.766 -2.496 1.286  78G ? H38 non-polymer 1 1 66 ? ? ? 
PRD_002251 H21 H21 H 0 1 N N N 72.951 50.182 68.434 -3.984 4.108  0.862  78G ? H39 non-polymer 1 1 67 ? ? ? 
PRD_002251 H22 H22 H 0 1 N N N 73.190 49.527 66.779 -5.323 2.936  0.887  78G ? H40 non-polymer 1 1 68 ? ? ? 
PRD_002251 H23 H23 H 0 1 N N N 74.498 50.471 67.569 -4.003 2.803  2.073  78G ? H41 non-polymer 1 1 69 ? ? ? 
PRD_002251 H24 H24 H 0 1 N N N 72.282 54.420 66.357 -4.748 0.092  -2.204 78G ? H42 non-polymer 1 1 70 ? ? ? 
PRD_002251 H25 H25 H 0 1 N N N 73.749 54.903 65.440 -6.409 0.682  -1.958 78G ? H43 non-polymer 1 1 71 ? ? ? 
PRD_002251 H26 H26 H 0 1 N N N 72.118 55.223 64.759 -5.034 1.800  -1.793 78G ? H44 non-polymer 1 1 72 ? ? ? 
PRD_002251 H27 H27 H 0 1 N N N 73.827 50.977 60.868 -8.554 -2.530 -0.433 78G ? H45 non-polymer 1 1 73 ? ? ? 
PRD_002251 H28 H28 H 0 1 N N N 74.018 52.756 60.708 -7.028 -3.292 0.077  78G ? H46 non-polymer 1 1 74 ? ? ? 
PRD_002251 H29 H29 H 0 1 N N N 75.086 51.834 61.819 -7.817 -2.089 1.126  78G ? H47 non-polymer 1 1 75 ? ? ? 
PRD_002251 H30 H30 H 0 1 N N N 76.748 51.700 64.922 -3.325 0.655  -2.213 78G ? H48 non-polymer 1 1 76 ? ? ? 
PRD_002251 H31 H31 H 0 1 N N N 75.574 50.380 65.243 -1.868 1.269  -1.396 78G ? H49 non-polymer 1 1 77 ? ? ? 
PRD_002251 H32 H32 H 0 1 N N N 75.424 51.373 63.754 -1.869 -0.364 -2.103 78G ? H50 non-polymer 1 1 78 ? ? ? 
PRD_002251 H33 H33 H 0 1 N N N 75.043 52.911 67.311 -1.957 4.347  -0.162 78G ? H6  non-polymer 1 1 79 ? ? ? 
PRD_002251 H34 H34 H 0 1 N N N 73.906 54.570 69.526 0.495  4.240  -0.442 78G ? H24 non-polymer 1 1 80 ? ? ? 
PRD_002251 H35 H35 H 0 1 N N N 76.870 53.944 69.159 1.384  4.192  1.909  78G ? H25 non-polymer 1 1 81 ? ? ? 
PRD_002251 H36 H36 H 0 1 N N N 77.099 55.220 71.290 -1.234 5.732  1.621  78G ? H26 non-polymer 1 1 82 ? ? ? 
PRD_002251 H37 H37 H 0 1 N N N 76.412 56.236 69.977 0.134  6.150  2.681  78G ? H27 non-polymer 1 1 83 ? ? ? 
PRD_002251 H38 H38 H 0 1 N N N 75.339 55.576 71.258 0.319  6.238  0.913  78G ? H28 non-polymer 1 1 84 ? ? ? 
PRD_002251 H39 H39 H 0 1 N N N 76.629 52.734 71.318 -0.108 2.405  2.763  78G ? H29 non-polymer 1 1 85 ? ? ? 
PRD_002251 H40 H40 H 0 1 N N N 74.860 53.043 71.286 -0.234 3.874  3.760  78G ? H30 non-polymer 1 1 86 ? ? ? 
PRD_002251 H41 H41 H 0 1 N N N 75.613 52.005 70.029 -1.509 3.488  2.580  78G ? H31 non-polymer 1 1 87 ? ? ? 
PRD_002251 H42 H42 H 0 1 N N N 74.303 57.400 66.203 1.486  -0.143 1.946  78G ? H15 non-polymer 1 1 88 ? ? ? 
PRD_002251 H43 H43 H 0 1 N N N 71.763 57.759 67.795 1.598  -1.277 -0.203 78G ? H16 non-polymer 1 1 89 ? ? ? 
PRD_002251 H44 H44 H 0 1 N N N 72.023 56.814 66.290 0.340  -0.022 -0.309 78G ? H17 non-polymer 1 1 90 ? ? ? 
PRD_002251 H45 H45 H 0 1 N N N 72.127 57.936 64.106 1.283  -0.883 -2.817 78G ? H18 non-polymer 1 1 91 ? ? ? 
PRD_002251 H46 H46 H 0 1 N N N 71.465 59.956 62.807 2.463  0.154  -4.712 78G ? H19 non-polymer 1 1 92 ? ? ? 
PRD_002251 H47 H47 H 0 1 N N N 70.841 62.035 64.011 3.984  2.050  -4.327 78G ? H20 non-polymer 1 1 93 ? ? ? 
PRD_002251 H48 H48 H 0 1 N N N 71.550 60.113 67.773 3.136  1.873  -0.143 78G ? H21 non-polymer 1 1 94 ? ? ? 
PRD_002251 H49 H49 H 0 1 N N N 70.832 62.242 67.541 4.055  3.987  -1.969 78G ? H22 non-polymer 1 1 95 ? ? ? 
PRD_002251 H50 H50 H 0 1 N N N 73.335 56.371 68.740 1.857  2.428  1.842  78G ? H23 non-polymer 1 1 96 ? ? ? 
# 
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_002251 C12 C11 SING N N 1  
PRD_002251 C12 C13 SING N N 2  
PRD_002251 C11 O1  SING N N 3  
PRD_002251 C13 C14 DOUB N E 4  
PRD_002251 C19 O4  SING N N 5  
PRD_002251 C14 C15 SING N N 6  
PRD_002251 C15 C5  DOUB N E 7  
PRD_002251 O1  C10 SING N N 8  
PRD_002251 O4  C4  SING N N 9  
PRD_002251 C5  C4  SING N N 10 
PRD_002251 O2  C10 DOUB N N 11 
PRD_002251 C10 C9  SING N N 12 
PRD_002251 C4  C3  SING N N 13 
PRD_002251 C31 C32 DOUB Y N 14 
PRD_002251 C31 C30 SING Y N 15 
PRD_002251 C9  C6  SING N N 16 
PRD_002251 C9  N2  SING N N 17 
PRD_002251 C32 C33 SING Y N 18 
PRD_002251 C30 C29 DOUB Y N 19 
PRD_002251 C3  C18 SING N N 20 
PRD_002251 C3  C2  SING N N 21 
PRD_002251 C6  C7  SING N N 22 
PRD_002251 C20 O5  SING N N 23 
PRD_002251 N2  N1  SING N N 24 
PRD_002251 C2  O5  SING N N 25 
PRD_002251 C2  C1  SING N N 26 
PRD_002251 C33 O8  SING N N 27 
PRD_002251 C33 C34 DOUB Y N 28 
PRD_002251 C29 C34 SING Y N 29 
PRD_002251 C29 C28 SING N N 30 
PRD_002251 C7  C8  SING N N 31 
PRD_002251 N1  C8  SING N N 32 
PRD_002251 N1  C26 SING N N 33 
PRD_002251 C28 C27 SING N N 34 
PRD_002251 C1  C17 SING N N 35 
PRD_002251 C1  C16 SING N N 36 
PRD_002251 O6  C22 DOUB N N 37 
PRD_002251 C27 C26 SING N N 38 
PRD_002251 C27 N4  SING N N 39 
PRD_002251 C26 O7  DOUB N N 40 
PRD_002251 C22 N4  SING N N 41 
PRD_002251 C22 C21 SING N N 42 
PRD_002251 C16 N3  SING N N 43 
PRD_002251 C16 O3  DOUB N N 44 
PRD_002251 N3  C21 SING N N 45 
PRD_002251 C21 C23 SING N N 46 
PRD_002251 C23 C24 SING N N 47 
PRD_002251 C23 C25 SING N N 48 
PRD_002251 C1  H1  SING N N 49 
PRD_002251 C2  H2  SING N N 50 
PRD_002251 C3  H3  SING N N 51 
PRD_002251 C4  H4  SING N N 52 
PRD_002251 C5  H5  SING N N 53 
PRD_002251 N3  H33 SING N N 54 
PRD_002251 C6  H6  SING N N 55 
PRD_002251 C6  H7  SING N N 56 
PRD_002251 C7  H8  SING N N 57 
PRD_002251 C7  H9  SING N N 58 
PRD_002251 C8  H10 SING N N 59 
PRD_002251 C8  H11 SING N N 60 
PRD_002251 N2  H12 SING N N 61 
PRD_002251 C9  H13 SING N N 62 
PRD_002251 C27 H42 SING N N 63 
PRD_002251 C28 H43 SING N N 64 
PRD_002251 C28 H44 SING N N 65 
PRD_002251 C30 H45 SING N N 66 
PRD_002251 C31 H46 SING N N 67 
PRD_002251 C32 H47 SING N N 68 
PRD_002251 C34 H48 SING N N 69 
PRD_002251 O8  H49 SING N N 70 
PRD_002251 N4  H50 SING N N 71 
PRD_002251 C21 H34 SING N N 72 
PRD_002251 C23 H35 SING N N 73 
PRD_002251 C24 H36 SING N N 74 
PRD_002251 C24 H37 SING N N 75 
PRD_002251 C24 H38 SING N N 76 
PRD_002251 C25 H39 SING N N 77 
PRD_002251 C25 H40 SING N N 78 
PRD_002251 C25 H41 SING N N 79 
PRD_002251 C11 H14 SING N N 80 
PRD_002251 C11 H15 SING N N 81 
PRD_002251 C12 H16 SING N N 82 
PRD_002251 C12 H17 SING N N 83 
PRD_002251 C13 H18 SING N N 84 
PRD_002251 C14 H19 SING N N 85 
PRD_002251 C15 H20 SING N N 86 
PRD_002251 C17 H21 SING N N 87 
PRD_002251 C17 H22 SING N N 88 
PRD_002251 C17 H23 SING N N 89 
PRD_002251 C18 H24 SING N N 90 
PRD_002251 C18 H25 SING N N 91 
PRD_002251 C18 H26 SING N N 92 
PRD_002251 C19 H27 SING N N 93 
PRD_002251 C19 H28 SING N N 94 
PRD_002251 C19 H29 SING N N 95 
PRD_002251 C20 H30 SING N N 96 
PRD_002251 C20 H31 SING N N 97 
PRD_002251 C20 H32 SING N N 98 
# 
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_002251 SMILES           ACDLabs              12.01 "C2(C)C(NC(C(C)C)C(NC(C(N1CCCC(N1)C(OCCC=CC=CC(C(C2OC)C)OC)=O)=O)Cc3cc(ccc3)O)=O)=O"                                                                                                                                                                                                                
PRD_002251 InChI            InChI                1.06  "InChI=1S/C34H50N4O8/c1-21(2)29-32(41)35-27(20-24-13-11-14-25(39)19-24)33(42)38-17-12-15-26(37-38)34(43)46-18-10-8-7-9-16-28(44-5)22(3)30(45-6)23(4)31(40)36-29/h7-9,11,13-14,16,19,21-23,26-30,37,39H,10,12,15,17-18,20H2,1-6H3,(H,35,41)(H,36,40)/b8-7+,16-9+/t22-,23+,26-,27-,28-,29-,30+/m0/s1" 
PRD_002251 InChIKey         InChI                1.06  NEMOPOKMUVPNPN-JJMZVKDLSA-N                                                                                                                                                                                                                                                                         
PRD_002251 SMILES_CANONICAL CACTVS               3.385 "CO[C@H]1/C=C/C=C/CCOC(=O)[C@@H]2CCC[N@](N2)C(=O)[C@H](Cc3cccc(O)c3)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](OC)[C@H]1C)C(C)C"                                                                                                                                                                              
PRD_002251 SMILES           CACTVS               3.385 "CO[CH]1C=CC=CCCOC(=O)[CH]2CCC[N](N2)C(=O)[CH](Cc3cccc(O)c3)NC(=O)[CH](NC(=O)[CH](C)[CH](OC)[CH]1C)C(C)C"                                                                                                                                                                                           
PRD_002251 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1[C@H](/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([C@@H]1OC)C)C(C)C)Cc3cccc(c3)O)OC"                                                                                                                                                                              
PRD_002251 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C=CC=CCCOC(=O)C2CCCN(N2)C(=O)C(NC(=O)C(NC(=O)C(C1OC)C)C(C)C)Cc3cccc(c3)O)OC"                                                                                                                                                                                                                  
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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_002251 "SYSTEMATIC NAME" ACDLabs              12.01 "(3S,6S,9R,10R,11S,12R,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone"                         
PRD_002251 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S},6~{S},9~{R},10~{R},11~{S},12~{S},13~{E},15~{E},21~{S})-3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone" 
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