data_PRDCC_000503
# 
_chem_comp.id                                    PRD_000503 
_chem_comp.name                                  ADEP1 
_chem_comp.formula                               "C38 H50 N6 O8" 
_chem_comp.formula_weight                        718.839 
_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_000503 C1  C1  C 0 1 N N N 62.874 -30.595 -36.983 -4.997  -0.295 -0.224 OTT 1 C1  polymer 1 1 1   ? ? ? 
PRD_000503 C2  C2  C 0 1 N N N 62.665 -29.211 -37.432 -6.175  -0.333 -1.009 OTT 1 C2  polymer 1 1 2   ? ? ? 
PRD_000503 C3  C3  C 0 1 N N N 63.561 -28.590 -38.299 -7.295  0.307  -0.584 OTT 1 C3  polymer 1 1 3   ? ? ? 
PRD_000503 C4  C4  C 0 1 N N N 63.342 -27.213 -38.733 -8.468  0.269  -1.365 OTT 1 C4  polymer 1 1 4   ? ? ? 
PRD_000503 C5  C5  C 0 1 N N N 64.170 -26.562 -39.568 -9.587  0.908  -0.941 OTT 1 C5  polymer 1 1 5   ? ? ? 
PRD_000503 C6  C6  C 0 1 N N N 64.045 -25.185 -40.069 -10.803 0.869  -1.751 OTT 1 C6  polymer 1 1 6   ? ? ? 
PRD_000503 C7  C7  C 0 1 N N N 64.989 -24.689 -40.918 -11.904 1.498  -1.333 OTT 1 C7  polymer 1 1 7   ? ? ? 
PRD_000503 C8  C8  C 0 1 N N N 64.999 -23.346 -41.499 -13.158 1.458  -2.168 OTT 1 C8  polymer 1 1 8   ? ? ? 
PRD_000503 O1  O1  O 0 1 N N N 63.822 -31.307 -37.415 -4.989  0.311  0.832  OTT 1 O11 polymer 1 1 9   ? ? ? 
PRD_000503 N1  N1  N 0 1 N N N 61.983 -31.099 -36.048 -3.887  -0.934 -0.643 PHE 2 N   polymer 1 1 10  ? ? ? 
PRD_000503 C9  C9  C 0 1 N N S 62.085 -32.470 -35.502 -2.669  -0.895 0.169  PHE 2 CA  polymer 1 1 11  ? ? ? 
PRD_000503 C10 C10 C 0 1 N N N 61.260 -33.438 -36.463 -1.468  -1.111 -0.716 PHE 2 C   polymer 1 1 12  ? ? ? 
PRD_000503 O2  O2  O 0 1 N N N 60.077 -33.866 -36.244 -1.616  -1.281 -1.908 PHE 2 O   polymer 1 1 13  ? ? ? 
PRD_000503 C11 C11 C 0 1 N N N 61.520 -32.662 -34.044 -2.726  -1.997 1.228  PHE 2 CB  polymer 1 1 14  ? ? ? 
PRD_000503 C12 C12 C 0 1 Y N N 62.305 -31.917 -33.018 -3.853  -1.714 2.187  PHE 2 CG  polymer 1 1 15  ? ? ? 
PRD_000503 C13 C13 C 0 1 Y N N 63.567 -32.429 -32.412 -5.118  -2.212 1.934  PHE 2 CD1 polymer 1 1 16  ? ? ? 
PRD_000503 C14 C14 C 0 1 Y N N 61.777 -30.579 -32.597 -3.622  -0.962 3.323  PHE 2 CD2 polymer 1 1 17  ? ? ? 
PRD_000503 C15 C15 C 0 1 Y N N 64.292 -31.610 -31.393 -6.152  -1.952 2.813  PHE 2 CE1 polymer 1 1 18  ? ? ? 
PRD_000503 C16 C16 C 0 1 Y N N 62.494 -29.768 -31.587 -4.656  -0.702 4.203  PHE 2 CE2 polymer 1 1 19  ? ? ? 
PRD_000503 C17 C17 C 0 1 Y N N 63.748 -30.281 -30.988 -5.922  -1.195 3.947  PHE 2 CZ  polymer 1 1 20  ? ? ? 
PRD_000503 N2  N2  N 0 1 N N N 62.008 -33.759 -37.576 -0.230  -1.115 -0.184 SER 3 N   polymer 1 1 21  ? ? ? 
PRD_000503 C18 C18 C 0 1 N N S 61.618 -34.616 -38.684 0.937   -1.325 -1.044 SER 3 CA  polymer 1 1 22  ? ? ? 
PRD_000503 C19 C19 C 0 1 N N N 62.657 -35.734 -39.038 2.067   -1.888 -0.222 SER 3 C   polymer 1 1 23  ? ? ? 
PRD_000503 O3  O3  O 0 1 N N N 63.861 -35.438 -39.127 2.449   -1.293 0.765  SER 3 O   polymer 1 1 24  ? ? ? 
PRD_000503 C20 C20 C 0 1 N N N 61.361 -33.901 -40.022 1.357   0.011  -1.661 SER 3 CB  polymer 1 1 25  ? ? ? 
PRD_000503 O4  O4  O 0 1 N N N 60.378 -32.833 -39.828 1.282   1.058  -0.660 SER 3 OG  polymer 1 1 26  ? ? ? 
PRD_000503 N3  N3  N 0 1 N N N 62.144 -37.077 -39.245 2.652   -3.052 -0.571 PRO 4 N   polymer 1 1 27  ? ? ? 
PRD_000503 C21 C21 C 0 1 N N S 60.701 -37.670 -39.185 3.736   -3.712 0.160  PRO 4 CA  polymer 1 1 28  ? ? ? 
PRD_000503 C22 C22 C 0 1 N N N 60.060 -37.469 -37.696 4.815   -2.742 0.537  PRO 4 C   polymer 1 1 29  ? ? ? 
PRD_000503 O5  O5  O 0 1 N N N 60.815 -37.826 -36.762 5.120   -2.632 1.718  PRO 4 O   polymer 1 1 30  ? ? ? 
PRD_000503 C23 C23 C 0 1 N N N 60.821 -39.143 -39.505 4.276   -4.863 -0.692 PRO 4 CB  polymer 1 1 31  ? ? ? 
PRD_000503 C24 C24 C 0 1 N N N 62.121 -39.222 -40.278 3.304   -5.002 -1.874 PRO 4 CG  polymer 1 1 32  ? ? ? 
PRD_000503 C25 C25 C 0 1 N N N 63.047 -38.229 -39.591 2.288   -3.862 -1.736 PRO 4 CD  polymer 1 1 33  ? ? ? 
PRD_000503 N4  N4  N 0 1 N N N 58.738 -36.928 -37.467 5.465   -1.979 -0.381 MAA 5 N   polymer 1 1 34  ? ? ? 
PRD_000503 C26 C26 C 0 1 N N N 58.305 -36.816 -35.999 5.241   -2.070 -1.826 MAA 5 CM  polymer 1 1 35  ? ? ? 
PRD_000503 C27 C27 C 0 1 N N S 57.742 -36.465 -38.579 6.453   -1.018 0.171  MAA 5 CA  polymer 1 1 36  ? ? ? 
PRD_000503 C28 C28 C 0 1 N N N 56.820 -37.699 -38.931 7.710   -1.026 -0.704 MAA 5 CB  polymer 1 1 37  ? ? ? 
PRD_000503 C29 C29 C 0 1 N N N 56.860 -35.170 -38.261 5.839   0.357  0.162  MAA 5 C   polymer 1 1 38  ? ? ? 
PRD_000503 O6  O6  O 0 1 N N N 55.654 -35.055 -38.645 5.194   0.706  -0.804 MAA 5 O   polymer 1 1 39  ? ? ? 
PRD_000503 N5  N5  N 0 1 N N N 57.504 -34.170 -37.524 6.007   1.182  1.234  ALA 6 N   polymer 1 1 40  ? ? ? 
PRD_000503 C30 C30 C 0 1 N N S 56.878 -32.899 -37.111 5.487   2.567  1.070  ALA 6 CA  polymer 1 1 41  ? ? ? 
PRD_000503 C31 C31 C 0 1 N N N 57.765 -31.582 -37.307 4.018   2.465  0.785  ALA 6 C   polymer 1 1 42  ? ? ? 
PRD_000503 O7  O7  O 0 1 N N N 58.034 -30.881 -36.292 3.496   1.362  0.829  ALA 6 O   polymer 1 1 43  ? ? ? 
PRD_000503 C32 C32 C 0 1 N N N 56.441 -33.153 -35.638 6.236   3.273  -0.062 ALA 6 CB  polymer 1 1 44  ? ? ? 
PRD_000503 C33 C33 C 0 1 N N N 59.041 -33.035 -40.250 1.771   2.264  -0.987 MP8 7 C   polymer 1 1 45  ? ? ? 
PRD_000503 N6  N6  N 0 1 N N N 58.270 -31.161 -38.613 3.218   3.510  0.517  MP8 7 N   polymer 1 1 46  ? ? ? 
PRD_000503 O8  O8  O 0 1 N N N 58.599 -34.058 -40.786 2.175   2.468  -2.107 MP8 7 O   polymer 1 1 47  ? ? ? 
PRD_000503 C34 C34 C 0 1 N N S 58.109 -31.794 -39.970 1.832   3.359  0.047  MP8 7 CA  polymer 1 1 48  ? ? ? 
PRD_000503 C35 C35 C 0 1 N N N 58.317 -30.633 -40.950 1.400   4.695  -0.568 MP8 7 CB  polymer 1 1 49  ? ? ? 
PRD_000503 C36 C36 C 0 1 N N N 59.104 -29.897 -38.768 3.513   4.932  0.657  MP8 7 CD  polymer 1 1 50  ? ? ? 
PRD_000503 C37 C37 C 0 1 N N N 59.446 -28.367 -40.831 1.745   6.697  0.915  MP8 7 CE  polymer 1 1 51  ? ? ? 
PRD_000503 C38 C38 C 0 1 N N R 59.423 -29.806 -40.277 2.417   5.731  -0.061 MP8 7 CG  polymer 1 1 52  ? ? ? 
PRD_000503 H1  H1  H 0 1 N N N 61.801 -28.665 -37.083 -6.183  -0.870 -1.946 OTT 1 H2  polymer 1 1 53  ? ? ? 
PRD_000503 H2  H2  H 0 1 N N N 64.425 -29.132 -38.653 -7.288  0.844  0.353  OTT 1 H3  polymer 1 1 54  ? ? ? 
PRD_000503 H3  H3  H 0 1 N N N 62.471 -26.691 -38.365 -8.476  -0.268 -2.302 OTT 1 H4  polymer 1 1 55  ? ? ? 
PRD_000503 H4  H4  H 0 1 N N N 65.030 -27.117 -39.912 -9.579  1.445  -0.004 OTT 1 H5  polymer 1 1 56  ? ? ? 
PRD_000503 H5  H5  H 0 1 N N N 63.210 -24.570 -39.766 -10.811 0.332  -2.688 OTT 1 H6  polymer 1 1 57  ? ? ? 
PRD_000503 H6  H6  H 0 1 N N N 65.803 -25.346 -41.186 -11.896 2.035  -0.396 OTT 1 H7  polymer 1 1 58  ? ? ? 
PRD_000503 H7  H7  H 0 1 N N N 65.883 -23.232 -42.144 -13.945 2.023  -1.669 OTT 1 H8  polymer 1 1 59  ? ? ? 
PRD_000503 H8  H8  H 0 1 N N N 64.087 -23.198 -42.097 -12.958 1.898  -3.145 OTT 1 H8A polymer 1 1 60  ? ? ? 
PRD_000503 H9  H9  H 0 1 N N N 65.034 -22.598 -40.693 -13.477 0.423  -2.295 OTT 1 H8B polymer 1 1 61  ? ? ? 
PRD_000503 H10 H10 H 0 1 N N N 61.240 -30.511 -35.729 -3.896  -1.420 -1.483 PHE 2 H   polymer 1 1 62  ? ? ? 
PRD_000503 H11 H11 H 0 1 N N N 63.136 -32.793 -35.511 -2.589  0.075  0.658  PHE 2 HA  polymer 1 1 63  ? ? ? 
PRD_000503 H12 H12 H 0 1 N N N 60.480 -32.304 -34.020 -2.895  -2.959 0.743  PHE 2 HB2 polymer 1 1 64  ? ? ? 
PRD_000503 H13 H13 H 0 1 N N N 61.544 -33.733 -33.796 -1.783  -2.026 1.774  PHE 2 HB3 polymer 1 1 65  ? ? ? 
PRD_000503 H14 H14 H 0 1 N N N 63.957 -33.391 -32.709 -5.298  -2.803 1.048  PHE 2 HD1 polymer 1 1 66  ? ? ? 
PRD_000503 H15 H15 H 0 1 N N N 60.864 -30.203 -33.035 -2.633  -0.577 3.524  PHE 2 HD2 polymer 1 1 67  ? ? ? 
PRD_000503 H16 H16 H 0 1 N N N 65.206 -31.979 -30.952 -7.140  -2.340 2.615  PHE 2 HE1 polymer 1 1 68  ? ? ? 
PRD_000503 H17 H17 H 0 1 N N N 62.104 -28.806 -31.288 -4.475  -0.115 5.091  PHE 2 HE2 polymer 1 1 69  ? ? ? 
PRD_000503 H18 H18 H 0 1 N N N 64.272 -29.689 -30.253 -6.730  -0.992 4.634  PHE 2 HZ  polymer 1 1 70  ? ? ? 
PRD_000503 H19 H19 H 0 1 N N N 62.922 -33.357 -37.627 -0.112  -0.979 0.770  SER 3 H   polymer 1 1 71  ? ? ? 
PRD_000503 H20 H20 H 0 1 N N N 60.684 -35.128 -38.407 0.679   -2.025 -1.838 SER 3 HA  polymer 1 1 72  ? ? ? 
PRD_000503 H21 H21 H 0 1 N N N 62.302 -33.469 -40.393 2.381   -0.067 -2.030 SER 3 HB2 polymer 1 1 73  ? ? ? 
PRD_000503 H22 H22 H 0 1 N N N 60.975 -34.624 -40.755 0.690   0.251  -2.489 SER 3 HB3 polymer 1 1 74  ? ? ? 
PRD_000503 H23 H23 H 0 1 N N N 60.058 -37.166 -39.922 3.314   -4.141 1.084  PRO 4 HA  polymer 1 1 75  ? ? ? 
PRD_000503 H24 H24 H 0 1 N N N 60.871 -39.744 -38.585 5.282   -4.654 -1.046 PRO 4 HB2 polymer 1 1 76  ? ? ? 
PRD_000503 H25 H25 H 0 1 N N N 59.975 -39.484 -40.120 4.285   -5.788 -0.109 PRO 4 HB3 polymer 1 1 77  ? ? ? 
PRD_000503 H26 H26 H 0 1 N N N 62.539 -40.238 -40.229 3.841   -4.918 -2.818 PRO 4 HG2 polymer 1 1 78  ? ? ? 
PRD_000503 H27 H27 H 0 1 N N N 61.964 -38.940 -41.330 2.792   -5.964 -1.821 PRO 4 HG3 polymer 1 1 79  ? ? ? 
PRD_000503 H28 H28 H 0 1 N N N 63.850 -37.907 -40.270 1.288   -4.275 -1.597 PRO 4 HD2 polymer 1 1 80  ? ? ? 
PRD_000503 H29 H29 H 0 1 N N N 63.488 -38.667 -38.684 2.304   -3.242 -2.632 PRO 4 HD3 polymer 1 1 81  ? ? ? 
PRD_000503 H30 H30 H 0 1 N N N 59.114 -37.180 -35.349 4.487   -2.830 -2.030 MAA 5 HM1 polymer 1 1 82  ? ? ? 
PRD_000503 H31 H31 H 0 1 N N N 58.088 -35.764 -35.760 4.896   -1.106 -2.202 MAA 5 HM2 polymer 1 1 83  ? ? ? 
PRD_000503 H32 H32 H 0 1 N N N 57.402 -37.423 -35.836 6.173   -2.341 -2.322 MAA 5 HM3 polymer 1 1 84  ? ? ? 
PRD_000503 H33 H33 H 0 1 N N N 58.335 -36.237 -39.477 6.714   -1.297 1.190  MAA 5 HA  polymer 1 1 85  ? ? ? 
PRD_000503 H34 H34 H 0 1 N N N 56.103 -37.410 -39.714 7.447   -0.734 -1.721 MAA 5 HB1 polymer 1 1 86  ? ? ? 
PRD_000503 H35 H35 H 0 1 N N N 57.443 -38.530 -39.293 8.437   -0.321 -0.301 MAA 5 HB2 polymer 1 1 87  ? ? ? 
PRD_000503 H36 H36 H 0 1 N N N 56.273 -38.016 -38.031 8.141   -2.027 -0.712 MAA 5 HB3 polymer 1 1 88  ? ? ? 
PRD_000503 H37 H37 H 0 1 N N N 58.455 -34.328 -37.259 6.441   0.886  2.058  ALA 6 H   polymer 1 1 89  ? ? ? 
PRD_000503 H38 H38 H 0 1 N N N 55.962 -32.757 -37.704 5.642   3.123  2.003  ALA 6 HA  polymer 1 1 90  ? ? ? 
PRD_000503 H39 H39 H 0 1 N N N 55.957 -32.250 -35.237 6.093   2.722  -0.991 ALA 6 HB1 polymer 1 1 91  ? ? ? 
PRD_000503 H40 H40 H 0 1 N N N 55.732 -33.993 -35.606 5.850   4.286  -0.176 ALA 6 HB2 polymer 1 1 92  ? ? ? 
PRD_000503 H41 H41 H 0 1 N N N 57.325 -33.396 -35.030 7.299   3.313  0.176  ALA 6 HB3 polymer 1 1 93  ? ? ? 
PRD_000503 H42 H42 H 0 1 N N N 57.068 -32.136 -40.068 1.191   3.110  0.891  MP8 7 HA  polymer 1 1 94  ? ? ? 
PRD_000503 H43 H43 H 0 1 N N N 58.642 -31.000 -41.935 1.428   4.641  -1.656 MP8 7 HB  polymer 1 1 95  ? ? ? 
PRD_000503 H44 H44 H 0 1 N N N 57.396 -30.042 -41.064 0.397   4.958  -0.232 MP8 7 HBA polymer 1 1 96  ? ? ? 
PRD_000503 H45 H45 H 0 1 N N N 58.533 -29.016 -38.440 3.523   5.204  1.715  MP8 7 HD  polymer 1 1 97  ? ? ? 
PRD_000503 H46 H46 H 0 1 N N N 60.031 -29.972 -38.181 4.475   5.177  0.212  MP8 7 HDA polymer 1 1 98  ? ? ? 
PRD_000503 H47 H47 H 0 1 N N N 60.244 -27.795 -40.335 1.350   6.140  1.765  MP8 7 HE  polymer 1 1 99  ? ? ? 
PRD_000503 H48 H48 H 0 1 N N N 59.634 -28.394 -41.915 2.476   7.425  1.267  MP8 7 HEA polymer 1 1 100 ? ? ? 
PRD_000503 H49 H49 H 0 1 N N N 58.476 -27.885 -40.639 0.930   7.215  0.410  MP8 7 HEB polymer 1 1 101 ? ? ? 
PRD_000503 H50 H50 H 0 1 N N N 60.397 -30.281 -40.468 2.843   6.280  -0.900 MP8 7 HG  polymer 1 1 102 ? ? ? 
# 
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_000503 C1  C2  SING N N 1   
PRD_000503 C1  O1  DOUB N N 2   
PRD_000503 C2  C3  DOUB N E 3   
PRD_000503 C3  C4  SING N N 4   
PRD_000503 C4  C5  DOUB N N 5   
PRD_000503 C5  C6  SING N N 6   
PRD_000503 C6  C7  DOUB N E 7   
PRD_000503 C7  C8  SING N N 8   
PRD_000503 C2  H1  SING N N 9   
PRD_000503 C3  H2  SING N N 10  
PRD_000503 C4  H3  SING N E 11  
PRD_000503 C5  H4  SING N N 12  
PRD_000503 C6  H5  SING N N 13  
PRD_000503 C7  H6  SING N N 14  
PRD_000503 C8  H7  SING N N 15  
PRD_000503 C8  H8  SING N N 16  
PRD_000503 C8  H9  SING N N 17  
PRD_000503 N1  C9  SING N N 18  
PRD_000503 N1  H10 SING N N 19  
PRD_000503 C9  C10 SING N N 20  
PRD_000503 C9  C11 SING N N 21  
PRD_000503 C9  H11 SING N N 22  
PRD_000503 C10 O2  DOUB N N 23  
PRD_000503 C11 C12 SING N N 24  
PRD_000503 C11 H12 SING N N 25  
PRD_000503 C11 H13 SING N N 26  
PRD_000503 C12 C13 DOUB Y N 27  
PRD_000503 C12 C14 SING Y N 28  
PRD_000503 C13 C15 SING Y N 29  
PRD_000503 C13 H14 SING N N 30  
PRD_000503 C14 C16 DOUB Y N 31  
PRD_000503 C14 H15 SING N N 32  
PRD_000503 C15 C17 DOUB Y N 33  
PRD_000503 C15 H16 SING N N 34  
PRD_000503 C16 C17 SING Y N 35  
PRD_000503 C16 H17 SING N N 36  
PRD_000503 C17 H18 SING N N 37  
PRD_000503 N2  C18 SING N N 38  
PRD_000503 N2  H19 SING N N 39  
PRD_000503 C18 C19 SING N N 40  
PRD_000503 C18 C20 SING N N 41  
PRD_000503 C18 H20 SING N N 42  
PRD_000503 C19 O3  DOUB N N 43  
PRD_000503 C20 O4  SING N N 44  
PRD_000503 C20 H21 SING N N 45  
PRD_000503 C20 H22 SING N N 46  
PRD_000503 N3  C21 SING N N 47  
PRD_000503 N3  C25 SING N N 48  
PRD_000503 C21 C22 SING N N 49  
PRD_000503 C21 C23 SING N N 50  
PRD_000503 C21 H23 SING N N 51  
PRD_000503 C22 O5  DOUB N N 52  
PRD_000503 C23 C24 SING N N 53  
PRD_000503 C23 H24 SING N N 54  
PRD_000503 C23 H25 SING N N 55  
PRD_000503 C24 C25 SING N N 56  
PRD_000503 C24 H26 SING N N 57  
PRD_000503 C24 H27 SING N N 58  
PRD_000503 C25 H28 SING N N 59  
PRD_000503 C25 H29 SING N N 60  
PRD_000503 N4  C26 SING N N 61  
PRD_000503 N4  C27 SING N N 62  
PRD_000503 C26 H30 SING N N 63  
PRD_000503 C26 H31 SING N N 64  
PRD_000503 C26 H32 SING N N 65  
PRD_000503 C27 C28 SING N N 66  
PRD_000503 C27 C29 SING N N 67  
PRD_000503 C27 H33 SING N N 68  
PRD_000503 C28 H34 SING N N 69  
PRD_000503 C28 H35 SING N N 70  
PRD_000503 C28 H36 SING N N 71  
PRD_000503 C29 O6  DOUB N N 72  
PRD_000503 N5  C30 SING N N 73  
PRD_000503 N5  H37 SING N N 74  
PRD_000503 C30 C31 SING N N 75  
PRD_000503 C30 C32 SING N N 76  
PRD_000503 C30 H38 SING N N 77  
PRD_000503 C31 O7  DOUB N N 78  
PRD_000503 C32 H39 SING N N 79  
PRD_000503 C32 H40 SING N N 80  
PRD_000503 C32 H41 SING N N 81  
PRD_000503 C33 O8  DOUB N N 82  
PRD_000503 C33 C34 SING N N 83  
PRD_000503 N6  C34 SING N N 84  
PRD_000503 N6  C36 SING N N 85  
PRD_000503 C34 C35 SING N N 86  
PRD_000503 C34 H42 SING N N 87  
PRD_000503 C35 C38 SING N N 88  
PRD_000503 C35 H43 SING N N 89  
PRD_000503 C35 H44 SING N N 90  
PRD_000503 C36 C38 SING N N 91  
PRD_000503 C36 H45 SING N N 92  
PRD_000503 C36 H46 SING N N 93  
PRD_000503 C37 C38 SING N N 94  
PRD_000503 C37 H47 SING N N 95  
PRD_000503 C37 H48 SING N N 96  
PRD_000503 C37 H49 SING N N 97  
PRD_000503 C38 H50 SING N N 98  
PRD_000503 C1  N1  SING N N 99  
PRD_000503 C22 N4  SING N N 100 
PRD_000503 C29 N5  SING N N 101 
PRD_000503 C31 N6  SING N N 102 
PRD_000503 O4  C33 SING N N 103 
PRD_000503 C10 N2  SING N N 104 
PRD_000503 C19 N3  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_000503 SMILES           ACDLabs              12.01 "O=C(\C=C\C=C\C=C/C)NC(C(=O)NC1C(=O)N3C(C(=O)N(C)C(C(=O)NC(C(=O)N2C(C(=O)OC1)CC(C)C2)C)C)CCC3)Cc4ccccc4"                                                                                                                                                          
PRD_000503 InChI            InChI                1.03  "InChI=1S/C38H50N6O8/c1-6-7-8-9-13-18-32(45)40-28(21-27-15-11-10-12-16-27)34(47)41-29-23-52-38(51)31-20-24(2)22-44(31)35(48)25(3)39-33(46)26(4)42(5)37(50)30-17-14-19-43(30)36(29)49/h6-13,15-16,18,24-26,28-31H,14,17,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,41,47)" 
PRD_000503 InChIKey         InChI                1.03  ZGRSXMWWGUOTAO-UHFFFAOYSA-N                                                                                                                                                                                                                                       
PRD_000503 SMILES_CANONICAL CACTVS               3.370 "C/C=C/C=C/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](C)N(C)C(=O)[C@@H]4CCCN4C2=O"                                                                                                                                
PRD_000503 SMILES           CACTVS               3.370 "CC=CC=CC=CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH]2COC(=O)[CH]3C[CH](C)CN3C(=O)[CH](C)NC(=O)[CH](C)N(C)C(=O)[CH]4CCCN4C2=O"                                                                                                                                               
PRD_000503 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C=C/C=C/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](N(C(=O)[C@@H]4CCCN4C2=O)C)C)C)C"                                                                                                                               
PRD_000503 SMILES           "OpenEye OEToolkits" 1.7.6 "CC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)NC2COC(=O)C3CC(CN3C(=O)C(NC(=O)C(N(C(=O)C4CCCN4C2=O)C)C)C)C"                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000503 
_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        "Nalpha-[(2E,4E,6E)-octa-2,4,6-trienoyl]-N-[(2S,6S,9R,11aS,17S,20aS)-2,6,9,10-tetramethyl-5,8,11,16,20-pentaoxohexadecahydro-1H,5H,16H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-17-yl]-L-phenylalaninamide" 
# 
