data_PRDCC_002274
# 
_chem_comp.id                                    PRD_002274 
_chem_comp.name                                  "N-[(6aR,12R,15aR,17R,21R,23aR)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-Nalpha-[(2E)-pent-2-enoyl]-L-phenylalaninamide" 
_chem_comp.formula                               "C37 H50 N6 O8" 
_chem_comp.formula_weight                        706.828 
_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_002274 C1  C1  C 0 1 N N N 46.677 -36.404 45.263 -6.153  -0.086 0.520  9TS 1 C2  polymer 1 1 1   ? ? ? 
PRD_002274 C2  C2  C 0 1 N N N 45.865 -35.755 46.338 -7.383  -0.090 1.326  9TS 1 C3  polymer 1 1 2   ? ? ? 
PRD_002274 C3  C3  C 0 1 N N N 45.169 -36.316 47.326 -8.479  -0.688 0.867  9TS 1 C4  polymer 1 1 3   ? ? ? 
PRD_002274 C4  C4  C 0 1 N N N 44.233 -35.546 48.238 -9.739  -0.691 1.693  9TS 1 C5  polymer 1 1 4   ? ? ? 
PRD_002274 C5  C5  C 0 1 N N N 43.901 -36.232 49.510 -10.890 -0.110 0.869  9TS 1 C6  polymer 1 1 5   ? ? ? 
PRD_002274 O1  O1  O 0 1 N N N 46.386 -37.535 44.854 -6.139  -0.627 -0.570 9TS 1 O1  polymer 1 1 6   ? ? ? 
PRD_002274 N1  N1  N 0 1 N N N 47.608 -35.633 44.603 -5.043  0.520  0.986  PHE 2 N   polymer 1 1 7   ? ? ? 
PRD_002274 C6  C6  C 0 1 N N S 48.399 -36.160 43.458 -3.818  0.523  0.183  PHE 2 CA  polymer 1 1 8   ? ? ? 
PRD_002274 C7  C7  C 0 1 N N N 49.470 -37.148 43.937 -2.624  0.678  1.089  PHE 2 C   polymer 1 1 9   ? ? ? 
PRD_002274 O2  O2  O 0 1 N N N 50.662 -36.837 43.908 -2.781  0.776  2.287  PHE 2 O   polymer 1 1 10  ? ? ? 
PRD_002274 C8  C8  C 0 1 N N N 49.093 -35.080 42.555 -3.861  1.688  -0.808 PHE 2 CB  polymer 1 1 11  ? ? ? 
PRD_002274 C9  C9  C 0 1 Y N N 48.165 -34.158 41.782 -4.982  1.469  -1.792 PHE 2 CG  polymer 1 1 12  ? ? ? 
PRD_002274 C10 C10 C 0 1 Y N N 47.573 -34.549 40.585 -6.246  1.958  -1.519 PHE 2 CD1 polymer 1 1 13  ? ? ? 
PRD_002274 C11 C11 C 0 1 Y N N 47.871 -32.893 42.268 -4.745  0.786  -2.970 PHE 2 CD2 polymer 1 1 14  ? ? ? 
PRD_002274 C12 C12 C 0 1 Y N N 46.701 -33.706 39.906 -7.274  1.758  -2.421 PHE 2 CE1 polymer 1 1 15  ? ? ? 
PRD_002274 C13 C13 C 0 1 Y N N 47.017 -32.041 41.573 -5.773  0.586  -3.872 PHE 2 CE2 polymer 1 1 16  ? ? ? 
PRD_002274 C14 C14 C 0 1 Y N N 46.432 -32.444 40.393 -7.038  1.070  -3.596 PHE 2 CZ  polymer 1 1 17  ? ? ? 
PRD_002274 N2  N2  N 0 1 N N N 49.011 -38.319 44.405 -1.382  0.707  0.567  SER 3 N   polymer 1 1 18  ? ? ? 
PRD_002274 C15 C15 C 0 1 N N S 49.847 -39.363 44.999 -0.221  0.858  1.448  SER 3 CA  polymer 1 1 19  ? ? ? 
PRD_002274 C16 C16 C 0 1 N N N 49.673 -40.749 44.298 0.922   1.462  0.674  SER 3 C   polymer 1 1 20  ? ? ? 
PRD_002274 O3  O3  O 0 1 N N N 48.550 -41.160 44.048 1.269   0.962  -0.375 SER 3 O   polymer 1 1 21  ? ? ? 
PRD_002274 C17 C17 C 0 1 N N N 49.571 -39.502 46.498 0.194   -0.513 1.983  SER 3 CB  polymer 1 1 22  ? ? ? 
PRD_002274 O4  O4  O 0 1 N N N 49.968 -38.304 47.211 0.600   -1.367 0.884  SER 3 OG  polymer 1 1 23  ? ? ? 
PRD_002274 N3  N3  N 0 1 N N N 50.773 -41.447 43.955 1.558   2.552  1.136  PRO 4 N   polymer 1 1 24  ? ? ? 
PRD_002274 C18 C18 C 0 1 N N S 52.173 -40.985 44.227 2.775   3.139  0.559  PRO 4 CA  polymer 1 1 25  ? ? ? 
PRD_002274 C19 C19 C 0 1 N N N 52.628 -39.830 43.306 3.644   2.052  0.011  PRO 4 C   polymer 1 1 26  ? ? ? 
PRD_002274 O5  O5  O 0 1 N N N 52.133 -39.753 42.195 3.163   0.946  -0.113 PRO 4 O   polymer 1 1 27  ? ? ? 
PRD_002274 C20 C20 C 0 1 N N N 53.000 -42.256 43.931 3.483   3.913  1.686  PRO 4 CB  polymer 1 1 28  ? ? ? 
PRD_002274 C21 C21 C 0 1 N N N 52.215 -42.938 42.821 2.357   4.240  2.687  PRO 4 CG  polymer 1 1 29  ? ? ? 
PRD_002274 C22 C22 C 0 1 N N N 50.764 -42.762 43.264 1.167   3.347  2.307  PRO 4 CD  polymer 1 1 30  ? ? ? 
PRD_002274 C23 C23 C 0 1 N N N 53.973 -37.443 45.766 5.285   -0.148 -0.748 YCP 5 C   polymer 1 1 31  ? ? ? 
PRD_002274 N4  N4  N 0 1 N N N 53.540 -38.916 43.731 4.919   2.227  -0.352 YCP 5 N   polymer 1 1 32  ? ? ? 
PRD_002274 O6  O6  O 0 1 N N N 54.720 -37.131 46.688 5.411   -0.434 0.424  YCP 5 O   polymer 1 1 33  ? ? ? 
PRD_002274 C24 C24 C 0 1 N N S 54.252 -38.755 45.013 5.563   1.247  -1.241 YCP 5 CA  polymer 1 1 34  ? ? ? 
PRD_002274 C25 C25 C 0 1 N N N 55.750 -38.983 44.799 7.068   1.511  -1.266 YCP 5 CB  polymer 1 1 35  ? ? ? 
PRD_002274 C26 C26 C 0 1 N N N 55.463 -38.105 42.446 6.507   3.967  -1.002 YCP 5 CD  polymer 1 1 36  ? ? ? 
PRD_002274 C27 C27 C 0 1 N N N 53.987 -37.916 42.737 5.698   3.369  0.141  YCP 5 CE  polymer 1 1 37  ? ? ? 
PRD_002274 C28 C28 C 0 1 N N N 56.293 -38.029 43.720 7.334   2.933  -1.746 YCP 5 CG  polymer 1 1 38  ? ? ? 
PRD_002274 N5  N5  N 0 1 N N N 52.925 -36.668 45.431 4.885   -1.086 -1.664 ALA 6 N   polymer 1 1 39  ? ? ? 
PRD_002274 C29 C29 C 0 1 N N S 52.765 -35.387 46.124 4.532   -2.403 -1.085 ALA 6 CA  polymer 1 1 40  ? ? ? 
PRD_002274 C30 C30 C 0 1 N N N 51.355 -35.067 46.695 3.040   -2.438 -0.872 ALA 6 C   polymer 1 1 41  ? ? ? 
PRD_002274 O7  O7  O 0 1 N N N 50.754 -34.127 46.228 2.354   -1.510 -1.244 ALA 6 O   polymer 1 1 42  ? ? ? 
PRD_002274 C31 C31 C 0 1 N N N 53.251 -34.246 45.212 5.249   -2.587 0.254  ALA 6 CB  polymer 1 1 43  ? ? ? 
PRD_002274 C32 C32 C 0 1 N N N 51.226 -38.221 47.669 0.640   -2.688 1.113  MP8 7 C   polymer 1 1 44  ? ? ? 
PRD_002274 N6  N6  N 0 1 N N N 50.855 -35.768 47.758 2.468   -3.497 -0.270 MP8 7 N   polymer 1 1 45  ? ? ? 
PRD_002274 O8  O8  O 0 1 N N N 52.083 -39.032 47.456 0.350   -3.117 2.205  MP8 7 O   polymer 1 1 46  ? ? ? 
PRD_002274 C33 C33 C 0 1 N N S 51.458 -36.928 48.439 1.041   -3.639 0.020  MP8 7 CA  polymer 1 1 47  ? ? ? 
PRD_002274 C34 C34 C 0 1 N N N 50.729 -36.981 49.790 0.789   -5.084 0.463  MP8 7 CB  polymer 1 1 48  ? ? ? 
PRD_002274 C35 C35 C 0 1 N N N 49.509 -35.483 48.314 3.178   -4.688 0.197  MP8 7 CD  polymer 1 1 49  ? ? ? 
PRD_002274 C36 C36 C 0 1 N N N 48.676 -35.804 50.730 2.167   -6.753 -0.825 MP8 7 CE  polymer 1 1 50  ? ? ? 
PRD_002274 C37 C37 C 0 1 N N R 49.319 -36.458 49.508 2.143   -5.807 0.378  MP8 7 CG  polymer 1 1 51  ? ? ? 
PRD_002274 H1  H1  H 0 1 N N N 45.839 -34.676 46.309 -7.397  0.394  2.292  9TS 1 H1  polymer 1 1 52  ? ? ? 
PRD_002274 H2  H2  H 0 1 N N N 45.277 -37.379 47.486 -8.465  -1.171 -0.099 9TS 1 H2  polymer 1 1 53  ? ? ? 
PRD_002274 H3  H3  H 0 1 N N N 44.707 -34.584 48.482 -9.980  -1.713 1.984  9TS 1 H3  polymer 1 1 54  ? ? ? 
PRD_002274 H4  H4  H 0 1 N N N 43.295 -35.365 47.692 -9.589  -0.084 2.586  9TS 1 H4  polymer 1 1 55  ? ? ? 
PRD_002274 H5  H5  H 0 1 N N N 43.221 -35.601 50.101 -11.802 -0.112 1.467  9TS 1 H5  polymer 1 1 56  ? ? ? 
PRD_002274 H6  H6  H 0 1 N N N 43.412 -37.193 49.291 -10.649 0.912  0.578  9TS 1 H6  polymer 1 1 57  ? ? ? 
PRD_002274 H7  H7  H 0 1 N N N 44.824 -36.412 50.081 -11.040 -0.717 -0.024 9TS 1 H7  polymer 1 1 58  ? ? ? 
PRD_002274 H8  H8  H 0 1 N N N 47.757 -34.691 44.902 -5.056  0.954  1.853  PHE 2 H   polymer 1 1 59  ? ? ? 
PRD_002274 H9  H9  H 0 1 N N N 47.711 -36.720 42.808 -3.740  -0.417 -0.364 PHE 2 HA  polymer 1 1 60  ? ? ? 
PRD_002274 H10 H10 H 0 1 N N N 49.724 -34.455 43.204 -4.028  2.619  -0.268 PHE 2 HB2 polymer 1 1 61  ? ? ? 
PRD_002274 H11 H11 H 0 1 N N N 49.726 -35.608 41.826 -2.913  1.744  -1.344 PHE 2 HB3 polymer 1 1 62  ? ? ? 
PRD_002274 H12 H12 H 0 1 N N N 47.795 -35.524 40.177 -6.430  2.496  -0.601 PHE 2 HD1 polymer 1 1 63  ? ? ? 
PRD_002274 H13 H13 H 0 1 N N N 48.310 -32.564 43.198 -3.756  0.408  -3.185 PHE 2 HD2 polymer 1 1 64  ? ? ? 
PRD_002274 H14 H14 H 0 1 N N N 46.232 -34.041 38.993 -8.262  2.139  -2.207 PHE 2 HE1 polymer 1 1 65  ? ? ? 
PRD_002274 H15 H15 H 0 1 N N N 46.811 -31.055 41.963 -5.587  0.052  -4.792 PHE 2 HE2 polymer 1 1 66  ? ? ? 
PRD_002274 H16 H16 H 0 1 N N N 45.771 -31.780 39.856 -7.841  0.913  -4.301 PHE 2 HZ  polymer 1 1 67  ? ? ? 
PRD_002274 H17 H17 H 0 1 N N N 48.028 -38.490 44.343 -1.256  0.629  -0.392 SER 3 H   polymer 1 1 68  ? ? ? 
PRD_002274 H18 H18 H 0 1 N N N 50.901 -39.071 44.882 -0.480  1.510  2.282  SER 3 HA  polymer 1 1 69  ? ? ? 
PRD_002274 H19 H19 H 0 1 N N N 48.495 -39.673 46.652 1.026   -0.394 2.677  SER 3 HB2 polymer 1 1 70  ? ? ? 
PRD_002274 H20 H20 H 0 1 N N N 50.138 -40.359 46.890 -0.649  -0.968 2.504  SER 3 HB3 polymer 1 1 71  ? ? ? 
PRD_002274 H21 H21 H 0 1 N N N 52.290 -40.695 45.282 2.504   3.840  -0.234 PRO 4 HA  polymer 1 1 72  ? ? ? 
PRD_002274 H22 H22 H 0 1 N N N 54.014 -41.996 43.593 4.244   3.290  2.158  PRO 4 HB2 polymer 1 1 73  ? ? ? 
PRD_002274 H23 H23 H 0 1 N N N 53.064 -42.900 44.821 3.927   4.830  1.299  PRO 4 HB3 polymer 1 1 74  ? ? ? 
PRD_002274 H24 H24 H 0 1 N N N 52.394 -42.448 41.852 2.682   4.017  3.703  PRO 4 HG2 polymer 1 1 75  ? ? ? 
PRD_002274 H25 H25 H 0 1 N N N 52.479 -44.003 42.748 2.078   5.291  2.607  PRO 4 HG3 polymer 1 1 76  ? ? ? 
PRD_002274 H26 H26 H 0 1 N N N 50.462 -43.566 43.951 0.304   3.967  2.061  PRO 4 HD2 polymer 1 1 77  ? ? ? 
PRD_002274 H27 H27 H 0 1 N N N 50.087 -42.747 42.397 0.921   2.686  3.137  PRO 4 HD3 polymer 1 1 78  ? ? ? 
PRD_002274 H28 H28 H 0 1 N N N 53.909 -39.565 45.673 5.157   1.363  -2.248 YCP 5 HA  polymer 1 1 79  ? ? ? 
PRD_002274 H29 H29 H 0 1 N N N 56.282 -38.801 45.744 7.475   1.385  -0.263 YCP 5 HB  polymer 1 1 80  ? ? ? 
PRD_002274 H30 H30 H 0 1 N N N 55.916 -40.022 44.479 7.549   0.804  -1.943 YCP 5 HBA polymer 1 1 81  ? ? ? 
PRD_002274 H31 H31 H 0 1 N N N 55.613 -39.090 41.979 5.824   4.442  -1.706 YCP 5 HD  polymer 1 1 82  ? ? ? 
PRD_002274 H32 H32 H 0 1 N N N 55.795 -37.317 41.754 7.176   4.727  -0.599 YCP 5 HDA polymer 1 1 83  ? ? ? 
PRD_002274 H33 H33 H 0 1 N N N 53.412 -38.043 41.808 5.021   4.124  0.540  YCP 5 HE  polymer 1 1 84  ? ? ? 
PRD_002274 H34 H34 H 0 1 N N N 53.820 -36.905 43.136 6.373   3.035  0.929  YCP 5 HEA polymer 1 1 85  ? ? ? 
PRD_002274 H35 H35 H 0 1 N N N 56.265 -36.999 44.105 8.391   3.160  -1.606 YCP 5 HG  polymer 1 1 86  ? ? ? 
PRD_002274 H36 H36 H 0 1 N N N 57.332 -38.305 43.488 7.101   2.995  -2.809 YCP 5 HGA polymer 1 1 87  ? ? ? 
PRD_002274 H37 H37 H 0 1 N N N 52.274 -36.958 44.729 4.836   -0.902 -2.616 ALA 6 H   polymer 1 1 88  ? ? ? 
PRD_002274 H38 H38 H 0 1 N N N 53.446 -35.401 46.988 4.824   -3.198 -1.772 ALA 6 HA  polymer 1 1 89  ? ? ? 
PRD_002274 H39 H39 H 0 1 N N N 53.131 -33.284 45.732 4.717   -2.038 1.030  ALA 6 HB1 polymer 1 1 90  ? ? ? 
PRD_002274 H40 H40 H 0 1 N N N 54.312 -34.400 44.966 5.274   -3.646 0.510  ALA 6 HB2 polymer 1 1 91  ? ? ? 
PRD_002274 H41 H41 H 0 1 N N N 52.657 -34.239 44.286 6.269   -2.209 0.175  ALA 6 HB3 polymer 1 1 92  ? ? ? 
PRD_002274 H42 H42 H 0 1 N N N 52.535 -36.771 48.600 0.463   -3.428 -0.881 MP8 7 HA  polymer 1 1 93  ? ? ? 
PRD_002274 H43 H43 H 0 1 N N N 50.689 -38.014 50.166 0.419   -5.103 1.488  MP8 7 HB  polymer 1 1 94  ? ? ? 
PRD_002274 H44 H44 H 0 1 N N N 51.237 -36.342 50.527 0.069   -5.559 -0.203 MP8 7 HBA polymer 1 1 95  ? ? ? 
PRD_002274 H45 H45 H 0 1 N N N 49.452 -34.440 48.660 3.922   -4.988 -0.540 MP8 7 HD  polymer 1 1 96  ? ? ? 
PRD_002274 H46 H46 H 0 1 N N N 48.736 -35.659 47.551 3.664   -4.479 1.150  MP8 7 HDA polymer 1 1 97  ? ? ? 
PRD_002274 H47 H47 H 0 1 N N N 47.668 -35.449 50.469 2.011   -6.182 -1.740 MP8 7 HE  polymer 1 1 98  ? ? ? 
PRD_002274 H48 H48 H 0 1 N N N 48.605 -36.540 51.545 3.132   -7.258 -0.871 MP8 7 HEA polymer 1 1 99  ? ? ? 
PRD_002274 H49 H49 H 0 1 N N N 49.292 -34.953 51.057 1.374   -7.494 -0.720 MP8 7 HEB polymer 1 1 100 ? ? ? 
PRD_002274 H50 H50 H 0 1 N N N 48.688 -37.296 49.179 2.337   -6.359 1.298  MP8 7 HG  polymer 1 1 101 ? ? ? 
# 
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_002274 O1  C1  DOUB N N 1   
PRD_002274 C1  C2  SING N N 2   
PRD_002274 C2  C3  DOUB N E 3   
PRD_002274 C3  C4  SING N N 4   
PRD_002274 C4  C5  SING N N 5   
PRD_002274 C2  H1  SING N N 6   
PRD_002274 C3  H2  SING N N 7   
PRD_002274 C4  H3  SING N N 8   
PRD_002274 C4  H4  SING N N 9   
PRD_002274 C5  H5  SING N N 10  
PRD_002274 C5  H6  SING N N 11  
PRD_002274 C5  H7  SING N N 12  
PRD_002274 N1  C6  SING N N 13  
PRD_002274 N1  H8  SING N N 14  
PRD_002274 C6  C7  SING N N 15  
PRD_002274 C6  C8  SING N N 16  
PRD_002274 C6  H9  SING N N 17  
PRD_002274 C7  O2  DOUB N N 18  
PRD_002274 C8  C9  SING N N 19  
PRD_002274 C8  H10 SING N N 20  
PRD_002274 C8  H11 SING N N 21  
PRD_002274 C9  C10 DOUB Y N 22  
PRD_002274 C9  C11 SING Y N 23  
PRD_002274 C10 C12 SING Y N 24  
PRD_002274 C10 H12 SING N N 25  
PRD_002274 C11 C13 DOUB Y N 26  
PRD_002274 C11 H13 SING N N 27  
PRD_002274 C12 C14 DOUB Y N 28  
PRD_002274 C12 H14 SING N N 29  
PRD_002274 C13 C14 SING Y N 30  
PRD_002274 C13 H15 SING N N 31  
PRD_002274 C14 H16 SING N N 32  
PRD_002274 N2  C15 SING N N 33  
PRD_002274 N2  H17 SING N N 34  
PRD_002274 C15 C16 SING N N 35  
PRD_002274 C15 C17 SING N N 36  
PRD_002274 C15 H18 SING N N 37  
PRD_002274 C16 O3  DOUB N N 38  
PRD_002274 C17 O4  SING N N 39  
PRD_002274 C17 H19 SING N N 40  
PRD_002274 C17 H20 SING N N 41  
PRD_002274 N3  C18 SING N N 42  
PRD_002274 N3  C22 SING N N 43  
PRD_002274 C18 C19 SING N N 44  
PRD_002274 C18 C20 SING N N 45  
PRD_002274 C18 H21 SING N N 46  
PRD_002274 C19 O5  DOUB N N 47  
PRD_002274 C20 C21 SING N N 48  
PRD_002274 C20 H22 SING N N 49  
PRD_002274 C20 H23 SING N N 50  
PRD_002274 C21 C22 SING N N 51  
PRD_002274 C21 H24 SING N N 52  
PRD_002274 C21 H25 SING N N 53  
PRD_002274 C22 H26 SING N N 54  
PRD_002274 C22 H27 SING N N 55  
PRD_002274 C23 O6  DOUB N N 56  
PRD_002274 C23 C24 SING N N 57  
PRD_002274 N4  C24 SING N N 58  
PRD_002274 N4  C27 SING N N 59  
PRD_002274 C24 C25 SING N N 60  
PRD_002274 C25 C28 SING N N 61  
PRD_002274 C26 C27 SING N N 62  
PRD_002274 C26 C28 SING N N 63  
PRD_002274 C24 H28 SING N N 64  
PRD_002274 C25 H29 SING N N 65  
PRD_002274 C25 H30 SING N N 66  
PRD_002274 C26 H31 SING N N 67  
PRD_002274 C26 H32 SING N N 68  
PRD_002274 C27 H33 SING N N 69  
PRD_002274 C27 H34 SING N N 70  
PRD_002274 C28 H35 SING N N 71  
PRD_002274 C28 H36 SING N N 72  
PRD_002274 N5  C29 SING N N 73  
PRD_002274 N5  H37 SING N N 74  
PRD_002274 C29 C30 SING N N 75  
PRD_002274 C29 C31 SING N N 76  
PRD_002274 C29 H38 SING N N 77  
PRD_002274 C30 O7  DOUB N N 78  
PRD_002274 C31 H39 SING N N 79  
PRD_002274 C31 H40 SING N N 80  
PRD_002274 C31 H41 SING N N 81  
PRD_002274 C32 O8  DOUB N N 82  
PRD_002274 C32 C33 SING N N 83  
PRD_002274 N6  C33 SING N N 84  
PRD_002274 N6  C35 SING N N 85  
PRD_002274 C33 C34 SING N N 86  
PRD_002274 C33 H42 SING N N 87  
PRD_002274 C34 C37 SING N N 88  
PRD_002274 C34 H43 SING N N 89  
PRD_002274 C34 H44 SING N N 90  
PRD_002274 C35 C37 SING N N 91  
PRD_002274 C35 H45 SING N N 92  
PRD_002274 C35 H46 SING N N 93  
PRD_002274 C36 C37 SING N N 94  
PRD_002274 C36 H47 SING N N 95  
PRD_002274 C36 H48 SING N N 96  
PRD_002274 C36 H49 SING N N 97  
PRD_002274 C37 H50 SING N N 98  
PRD_002274 C1  N1  SING N N 99  
PRD_002274 C7  N2  SING N N 100 
PRD_002274 O4  C32 SING N N 101 
PRD_002274 C16 N3  SING N N 102 
PRD_002274 C19 N4  SING N N 103 
PRD_002274 C23 N5  SING N N 104 
PRD_002274 C30 N6  SING N N 105 
# 
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_002274 SMILES           ACDLabs              12.01 "C(\C=C\CC)(NC(C(=O)NC1C(=O)N4C(C(=O)N3C(C(=O)NC(C(=O)N2C(C(OC1)=O)CC(C2)C)C)CCCC3)CCC4)Cc5ccccc5)=O"                                                                                                                                                                                                             
PRD_002274 InChI            InChI                1.06  "InChI=1S/C37H50N6O8/c1-4-5-16-31(44)39-26(20-25-12-7-6-8-13-25)32(45)40-27-22-51-37(50)30-19-23(2)21-43(30)34(47)24(3)38-33(46)28-14-9-10-17-41(28)36(49)29-15-11-18-42(29)35(27)48/h5-8,12-13,16,23-24,26-30H,4,9-11,14-15,17-22H2,1-3H3,(H,38,46)(H,39,44)(H,40,45)/b16-5+/t23-,24+,26+,27+,28+,29+,30+/m1/s1" 
PRD_002274 InChIKey         InChI                1.06  ILDRMSOGNMCCAA-ACFJSGLGSA-N                                                                                                                                                                                                                                                                                       
PRD_002274 SMILES_CANONICAL CACTVS               3.385 "CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O"                                                                                                                                                                                      
PRD_002274 SMILES           CACTVS               3.385 "CCC=CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH]2COC(=O)[CH]3C[CH](C)CN3C(=O)[CH](C)NC(=O)[CH]4CCCCN4C(=O)[CH]5CCCN5C2=O"                                                                                                                                                                                                    
PRD_002274 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O)C)C"                                                                                                                                                                                      
PRD_002274 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC=CC(=O)NC(Cc1ccccc1)C(=O)NC2COC(=O)C3CC(CN3C(=O)C(NC(=O)C4CCCCN4C(=O)C5CCCN5C2=O)C)C"                                                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002274 
_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        "N-[(6aR,12R,15aR,17R,21R,23aR)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-Nalpha-[(2E)-pent-2-enoyl]-L-phenylalaninamide" 
# 
