data_PRDCC_000776
# 
_chem_comp.id                                    PRD_000776 
_chem_comp.name                                  "Lyngbyastatin 7" 
_chem_comp.formula                               "C48 H66 N8 O12" 
_chem_comp.formula_weight                        947.084 
_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_000776 C1  C1  C 0 1 N N N 17.614 10.772 2.635   7.351  0.355  -1.574 6NA 1 CA   polymer 1 1 1   ? ? ? 
PRD_000776 C2  C2  C 0 1 N N N 16.657 10.953 1.480   6.286  0.152  -0.528 6NA 1 C    polymer 1 1 2   ? ? ? 
PRD_000776 O1  O1  O 0 1 N N N 16.620 12.104 0.833   6.318  0.792  0.502  6NA 1 O    polymer 1 1 3   ? ? ? 
PRD_000776 C3  C3  C 0 1 N N N 17.794 12.022 3.449   8.345  1.413  -1.092 6NA 1 CB   polymer 1 1 4   ? ? ? 
PRD_000776 C4  C4  C 0 1 N N N 16.486 12.324 4.124   9.426  1.619  -2.155 6NA 1 CG   polymer 1 1 5   ? ? ? 
PRD_000776 C5  C5  C 0 1 N N N 16.616 13.407 5.163   10.420 2.678  -1.673 6NA 1 CD   polymer 1 1 6   ? ? ? 
PRD_000776 C6  C6  C 0 1 N N N 17.236 14.668 4.586   11.502 2.883  -2.736 6NA 1 C6   polymer 1 1 7   ? ? ? 
PRD_000776 N1  N1  N 0 1 N N N 15.946 9.959  1.160   5.297  -0.739 -0.736 GLN 2 N    polymer 1 1 8   ? ? ? 
PRD_000776 C7  C7  C 0 1 N N S 14.966 9.984  0.074   4.261  -0.936 0.281  GLN 2 CA   polymer 1 1 9   ? ? ? 
PRD_000776 C8  C8  C 0 1 N N N 13.768 9.207  0.524   3.674  -2.316 0.140  GLN 2 C    polymer 1 1 10  ? ? ? 
PRD_000776 O2  O2  O 0 1 N N N 13.869 8.046  0.871   4.080  -3.063 -0.726 GLN 2 O    polymer 1 1 11  ? ? ? 
PRD_000776 C9  C9  C 0 1 N N N 15.568 9.352  -1.173  3.159  0.109  0.096  GLN 2 CB   polymer 1 1 12  ? ? ? 
PRD_000776 C10 C10 C 0 1 N N N 14.582 9.363  -2.328  3.728  1.504  0.362  GLN 2 CG   polymer 1 1 13  ? ? ? 
PRD_000776 C11 C11 C 0 1 N N N 15.032 9.087  -3.563  2.643  2.533  0.179  GLN 2 CD   polymer 1 1 14  ? ? ? 
PRD_000776 O3  O3  O 0 1 N N N 16.213 8.831  -3.706  1.524  2.185  -0.133 GLN 2 OE1  polymer 1 1 15  ? ? ? 
PRD_000776 N2  N2  N 0 1 N N N 14.208 9.052  -4.607  2.915  3.840  0.363  GLN 2 NE2  polymer 1 1 16  ? ? ? 
PRD_000776 N3  N3  N 0 1 N N N 12.619 9.890  0.500   2.697  -2.722 0.975  THR 3 N    polymer 1 1 17  ? ? ? 
PRD_000776 C12 C12 C 0 1 N N S 11.449 9.114  0.912   2.127  -4.060 0.837  THR 3 CA   polymer 1 1 18  ? ? ? 
PRD_000776 C13 C13 C 0 1 N N N 11.227 7.938  -0.021  1.025  -4.052 -0.201 THR 3 C    polymer 1 1 19  ? ? ? 
PRD_000776 O4  O4  O 0 1 N N N 11.635 7.929  -1.185  0.074  -4.794 -0.053 THR 3 O    polymer 1 1 20  ? ? ? 
PRD_000776 C14 C14 C 0 1 N N R 10.207 10.051 0.923   1.549  -4.531 2.169  THR 3 CB   polymer 1 1 21  ? ? ? 
PRD_000776 O5  O5  O 0 1 N N N 10.215 10.937 -0.214  0.479  -3.703 2.641  THR 3 OG1  polymer 1 1 22  ? ? ? 
PRD_000776 C15 C15 C 0 1 N N N 10.176 11.000 2.100   2.664  -4.676 3.201  THR 3 CG2  polymer 1 1 23  ? ? ? 
PRD_000776 N4  N4  N 0 1 N N N 10.527 6.883  0.474   1.134  -3.204 -1.255 DBU 4 N    polymer 1 1 24  ? ? ? 
PRD_000776 C16 C16 C 0 1 N N N 10.283 5.692  -0.146  0.106  -3.177 -2.233 DBU 4 CA   polymer 1 1 25  ? ? ? 
PRD_000776 C17 C17 C 0 1 N N N 10.893 4.532  0.227   -0.555 -4.253 -2.648 DBU 4 CB   polymer 1 1 26  ? ? ? 
PRD_000776 C18 C18 C 0 1 N N N 11.920 4.458  1.314   -0.093 -5.627 -2.236 DBU 4 CG   polymer 1 1 27  ? ? ? 
PRD_000776 C19 C19 C 0 1 N N N 9.330  5.578  -1.250  -0.225 -1.841 -2.764 DBU 4 C    polymer 1 1 28  ? ? ? 
PRD_000776 O6  O6  O 0 1 N N N 8.993  4.444  -1.611  0.507  -0.912 -2.468 DBU 4 O    polymer 1 1 29  ? ? ? 
PRD_000776 N5  N5  N 0 1 N N N 8.773  6.680  -1.769  -1.301 -1.597 -3.542 GLJ 5 N    polymer 1 1 30  ? ? ? 
PRD_000776 C20 C20 C 0 1 N N S 7.635  6.546  -2.702  -1.715 -0.179 -3.584 GLJ 5 CA   polymer 1 1 31  ? ? ? 
PRD_000776 C21 C21 C 0 1 N N N 8.006  6.732  -4.183  -2.228 0.160  -2.208 GLJ 5 C    polymer 1 1 32  ? ? ? 
PRD_000776 O7  O7  O 0 1 N N N 9.380  6.745  -4.447  -1.597 -0.257 -1.261 GLJ 5 O    polymer 1 1 33  ? ? ? 
PRD_000776 C22 C22 C 0 1 N N N 6.490  7.437  -2.217  -2.826 0.014  -4.607 GLJ 5 CB   polymer 1 1 34  ? ? ? 
PRD_000776 C23 C23 C 0 1 N N N 5.505  7.520  -3.375  -3.436 1.404  -4.412 GLJ 5 CG   polymer 1 1 35  ? ? ? 
PRD_000776 C24 C24 C 0 1 N N N 6.101  8.319  -4.556  -4.134 1.472  -3.058 GLJ 5 CD   polymer 1 1 36  ? ? ? 
PRD_000776 O8  O8  O 0 1 N N N 6.394  9.639  -4.174  -5.388 0.790  -3.141 GLJ 5 OE1  polymer 1 1 37  ? ? ? 
PRD_000776 N6  N6  N 0 1 N N N 7.330  7.675  -5.019  -3.331 0.877  -2.000 PHE 6 N    polymer 1 1 38  ? ? ? 
PRD_000776 C25 C25 C 0 1 N N S 7.865  7.894  -6.389  -3.784 1.063  -0.614 PHE 6 CA   polymer 1 1 39  ? ? ? 
PRD_000776 C26 C26 C 0 1 N N N 7.681  9.414  -6.521  -2.658 1.553  0.245  PHE 6 C    polymer 1 1 40  ? ? ? 
PRD_000776 O9  O9  O 0 1 N N N 6.734  9.806  -7.475  -1.604 1.868  -0.291 PHE 6 O    polymer 1 1 41  ? ? ? 
PRD_000776 C27 C27 C 0 1 N N N 6.947  7.082  -7.348  -4.315 -0.278 -0.098 PHE 6 CB   polymer 1 1 42  ? ? ? 
PRD_000776 C28 C28 C 0 1 Y N N 7.036  5.598  -7.089  -5.540 -0.669 -0.884 PHE 6 CG   polymer 1 1 43  ? ? ? 
PRD_000776 C29 C29 C 0 1 Y N N 6.047  4.938  -6.341  -5.412 -1.424 -2.034 PHE 6 CD1  polymer 1 1 44  ? ? ? 
PRD_000776 C30 C30 C 0 1 Y N N 8.115  4.880  -7.588  -6.793 -0.275 -0.451 PHE 6 CD2  polymer 1 1 45  ? ? ? 
PRD_000776 C31 C31 C 0 1 Y N N 6.190  3.562  -6.105  -6.536 -1.782 -2.755 PHE 6 CE1  polymer 1 1 46  ? ? ? 
PRD_000776 C32 C32 C 0 1 Y N N 8.222  3.498  -7.374  -7.917 -0.633 -1.172 PHE 6 CE2  polymer 1 1 47  ? ? ? 
PRD_000776 C33 C33 C 0 1 Y N N 7.259  2.838  -6.627  -7.788 -1.385 -2.325 PHE 6 CZ   polymer 1 1 48  ? ? ? 
PRD_000776 N7  N7  N 0 1 N N N 8.803  10.307 -6.366  -2.754 1.711  1.591  YNM 7 N    polymer 1 1 49  ? ? ? 
PRD_000776 C34 C34 C 0 1 N N S 10.018 9.752  -5.777  -1.467 1.776  2.323  YNM 7 CA   polymer 1 1 50  ? ? ? 
PRD_000776 C35 C35 C 0 1 N N N 10.302 10.408 -4.431  -1.310 0.550  3.181  YNM 7 C    polymer 1 1 51  ? ? ? 
PRD_000776 O10 O10 O 0 1 N N N 11.383 11.318 -4.340  -1.690 0.569  4.332  YNM 7 O    polymer 1 1 52  ? ? ? 
PRD_000776 C36 C36 C 0 1 N N N 11.189 9.899  -6.783  -1.448 3.023  3.207  YNM 7 CB   polymer 1 1 53  ? ? ? 
PRD_000776 C37 C37 C 0 1 Y N N 10.974 8.821  -7.821  -1.477 4.255  2.339  YNM 7 CG   polymer 1 1 54  ? ? ? 
PRD_000776 C38 C38 C 0 1 Y N N 11.519 7.552  -7.624  -2.688 4.814  1.974  YNM 7 CD1  polymer 1 1 55  ? ? ? 
PRD_000776 C39 C39 C 0 1 Y N N 10.239 9.084  -8.985  -0.293 4.828  1.914  YNM 7 CD2  polymer 1 1 56  ? ? ? 
PRD_000776 C40 C40 C 0 1 Y N N 11.342 6.532  -8.571  -2.717 5.943  1.179  YNM 7 CE1  polymer 1 1 57  ? ? ? 
PRD_000776 C41 C41 C 0 1 Y N N 10.043 8.062  -9.919  -0.317 5.957  1.119  YNM 7 CE2  polymer 1 1 58  ? ? ? 
PRD_000776 O11 O11 O 0 1 N N N 10.427 5.799  -10.618 -1.556 7.627  -0.036 YNM 7 OH   polymer 1 1 59  ? ? ? 
PRD_000776 C42 C42 C 0 1 Y N N 10.595 6.795  -9.708  -1.530 6.516  0.747  YNM 7 CZ   polymer 1 1 60  ? ? ? 
PRD_000776 C43 C43 C 0 1 N N N 8.631  11.710 -6.706  -4.027 1.858  2.303  YNM 7 CM   polymer 1 1 61  ? ? ? 
PRD_000776 N8  N8  N 0 1 N N N 9.176  10.871 -3.661  -0.734 -0.576 2.664  VAL 8 N    polymer 1 1 62  ? ? ? 
PRD_000776 C44 C44 C 0 1 N N S 9.477  11.551 -2.447  -0.577 -1.701 3.612  VAL 8 CA   polymer 1 1 63  ? ? ? 
PRD_000776 C45 C45 C 0 1 N N N 9.816  10.470 -1.434  0.630  -2.519 3.217  VAL 8 C    polymer 1 1 64  ? ? ? 
PRD_000776 O12 O12 O 0 1 N N N 8.891  9.425  -1.377  1.712  -2.038 3.457  VAL 8 O    polymer 1 1 65  ? ? ? 
PRD_000776 C46 C46 C 0 1 N N N 8.418  12.576 -2.064  -1.818 -2.594 3.563  VAL 8 CB   polymer 1 1 66  ? ? ? 
PRD_000776 C47 C47 C 0 1 N N N 8.489  13.666 -3.139  -1.649 -3.755 4.545  VAL 8 CG1  polymer 1 1 67  ? ? ? 
PRD_000776 C48 C48 C 0 1 N N N 7.001  12.043 -1.861  -3.052 -1.776 3.947  VAL 8 CG2  polymer 1 1 68  ? ? ? 
PRD_000776 H1  H1  H 0 0 N N N 17.226 9.979  3.291   7.876  -0.585 -1.745 6NA 1 HAC1 polymer 1 1 69  ? ? ? 
PRD_000776 H2  H2  H 0 0 N N N 18.593 10.470 2.235   6.889  0.687  -2.504 6NA 1 HAC2 polymer 1 1 70  ? ? ? 
PRD_000776 H3  H3  H 0 0 N N N 18.578 11.866 4.205   7.820  2.353  -0.922 6NA 1 HBC1 polymer 1 1 71  ? ? ? 
PRD_000776 H4  H4  H 0 0 N N N 18.078 12.858 2.793   8.807  1.081  -0.163 6NA 1 HBC2 polymer 1 1 72  ? ? ? 
PRD_000776 H5  H5  H 0 0 N N N 15.762 12.649 3.363   9.951  0.679  -2.326 6NA 1 HGC1 polymer 1 1 73  ? ? ? 
PRD_000776 H6  H6  H 0 0 N N N 16.120 11.408 4.611   8.964  1.951  -3.085 6NA 1 HGC2 polymer 1 1 74  ? ? ? 
PRD_000776 H7  H7  H 0 0 N N N 15.616 13.648 5.554   9.896  3.618  -1.502 6NA 1 HDC1 polymer 1 1 75  ? ? ? 
PRD_000776 H8  H8  H 0 0 N N N 17.251 13.040 5.983   10.882 2.345  -0.743 6NA 1 HDC2 polymer 1 1 76  ? ? ? 
PRD_000776 H9  H9  H 0 0 N N N 17.314 15.432 5.373   12.026 1.943  -2.906 6NA 1 H6C1 polymer 1 1 77  ? ? ? 
PRD_000776 H10 H10 H 0 0 N N N 18.239 14.439 4.198   11.039 3.215  -3.665 6NA 1 H6C2 polymer 1 1 78  ? ? ? 
PRD_000776 H11 H11 H 0 0 N N N 16.604 15.046 3.769   12.210 3.637  -2.392 6NA 1 H6C3 polymer 1 1 79  ? ? ? 
PRD_000776 H12 H12 H 0 1 N N N 16.059 9.110  1.676   5.271  -1.251 -1.560 GLN 2 H    polymer 1 1 80  ? ? ? 
PRD_000776 H13 H13 H 0 1 N N N 14.673 11.021 -0.148  4.701  -0.828 1.273  GLN 2 HA   polymer 1 1 81  ? ? ? 
PRD_000776 H14 H14 H 0 1 N N N 16.466 9.917  -1.463  2.780  0.060  -0.925 GLN 2 HB2  polymer 1 1 82  ? ? ? 
PRD_000776 H15 H15 H 0 1 N N N 15.846 8.312  -0.949  2.347  -0.092 0.794  GLN 2 HB3  polymer 1 1 83  ? ? ? 
PRD_000776 H16 H16 H 0 1 N N N 13.802 8.623  -2.095  4.107  1.553  1.383  GLN 2 HG2  polymer 1 1 84  ? ? ? 
PRD_000776 H17 H17 H 0 1 N N N 14.136 10.368 -2.363  4.541  1.704  -0.337 GLN 2 HG3  polymer 1 1 85  ? ? ? 
PRD_000776 H18 H18 H 0 0 N N N 14.559 8.815  -5.513  3.810  4.118  0.613  GLN 2 HE21 polymer 1 1 86  ? ? ? 
PRD_000776 H19 H19 H 0 0 N N N 13.238 9.263  -4.486  2.217  4.502  0.246  GLN 2 HE22 polymer 1 1 87  ? ? ? 
PRD_000776 H20 H20 H 0 1 N N N 12.564 10.850 0.224   2.372  -2.125 1.667  THR 3 H    polymer 1 1 88  ? ? ? 
PRD_000776 H21 H21 H 0 1 N N N 11.602 8.732  1.932   2.907  -4.754 0.520  THR 3 HA   polymer 1 1 89  ? ? ? 
PRD_000776 H22 H22 H 0 1 N N N 9.296  9.435  0.924   1.135  -5.546 1.997  THR 3 HB   polymer 1 1 90  ? ? ? 
PRD_000776 H23 H23 H 0 0 N N N 9.275  11.628 2.042   3.155  -3.714 3.343  THR 3 HG21 polymer 1 1 91  ? ? ? 
PRD_000776 H24 H24 H 0 0 N N N 10.161 10.423 3.036   2.242  -5.013 4.148  THR 3 HG22 polymer 1 1 92  ? ? ? 
PRD_000776 H25 H25 H 0 0 N N N 11.070 11.640 2.079   3.393  -5.407 2.848  THR 3 HG23 polymer 1 1 93  ? ? ? 
PRD_000776 H26 H26 H 0 1 N N N 10.149 6.992  1.394   1.913  -2.615 -1.356 DBU 4 H    polymer 1 1 94  ? ? ? 
PRD_000776 H27 H27 H 0 1 N N N 10.622 3.621  -0.287  -1.424 -4.143 -3.280 DBU 4 HB   polymer 1 1 95  ? ? ? 
PRD_000776 H28 H28 H 0 1 N N N 12.261 3.418  1.427   -0.655 -5.952 -1.360 DBU 4 HG1  polymer 1 1 96  ? ? ? 
PRD_000776 H29 H29 H 0 1 N N N 12.776 5.098  1.054   -0.259 -6.327 -3.055 DBU 4 HG2  polymer 1 1 97  ? ? ? 
PRD_000776 H30 H30 H 0 1 N N N 11.478 4.804  2.260   0.969  -5.596 -1.994 DBU 4 HG3  polymer 1 1 98  ? ? ? 
PRD_000776 H31 H31 H 0 1 N N N 9.124  7.585  -1.527  -1.768 -2.285 -4.038 GLJ 5 H    polymer 1 1 99  ? ? ? 
PRD_000776 H32 H32 H 0 1 N N N 7.274  5.511  -2.609  -0.863 0.437  -3.823 GLJ 5 HA   polymer 1 1 100 ? ? ? 
PRD_000776 H33 H33 H 0 1 N N N 6.006  6.992  -1.335  -2.414 -0.065 -5.613 GLJ 5 HB2  polymer 1 1 101 ? ? ? 
PRD_000776 H34 H34 H 0 1 N N N 6.866  8.439  -1.963  -3.592 -0.746 -4.464 GLJ 5 HB3  polymer 1 1 102 ? ? ? 
PRD_000776 H35 H35 H 0 1 N N N 5.264  6.502  -3.715  -2.648 2.158  -4.458 GLJ 5 HG2  polymer 1 1 103 ? ? ? 
PRD_000776 H36 H36 H 0 1 N N N 4.587  8.019  -3.031  -4.161 1.594  -5.206 GLJ 5 HG3  polymer 1 1 104 ? ? ? 
PRD_000776 H37 H37 H 0 1 N N N 5.365  8.320  -5.373  -4.322 2.521  -2.809 GLJ 5 HD2  polymer 1 1 105 ? ? ? 
PRD_000776 H38 H38 H 0 1 N N N 6.758  10.110 -4.914  -5.994 1.160  -3.797 GLJ 5 HE1  polymer 1 1 106 ? ? ? 
PRD_000776 H39 H39 H 0 1 N N N 8.920  7.597  -6.487  -4.594 1.793  -0.610 PHE 6 HA   polymer 1 1 107 ? ? ? 
PRD_000776 H40 H40 H 0 1 N N N 5.906  7.407  -7.203  -3.548 -1.043 -0.218 PHE 6 HB2  polymer 1 1 108 ? ? ? 
PRD_000776 H41 H41 H 0 1 N N N 7.252  7.281  -8.386  -4.574 -0.185 0.956  PHE 6 HB3  polymer 1 1 109 ? ? ? 
PRD_000776 H42 H42 H 0 1 N N N 5.195  5.478  -5.956  -4.434 -1.735 -2.370 PHE 6 HD1  polymer 1 1 110 ? ? ? 
PRD_000776 H43 H43 H 0 1 N N N 8.882  5.393  -8.149  -6.893 0.311  0.450  PHE 6 HD2  polymer 1 1 111 ? ? ? 
PRD_000776 H44 H44 H 0 1 N N N 5.452  3.052  -5.503  -6.436 -2.372 -3.654 PHE 6 HE1  polymer 1 1 112 ? ? ? 
PRD_000776 H45 H45 H 0 1 N N N 9.053  2.949  -7.791  -8.896 -0.326 -0.834 PHE 6 HE2  polymer 1 1 113 ? ? ? 
PRD_000776 H46 H46 H 0 1 N N N 7.337  1.775  -6.452  -8.667 -1.664 -2.888 PHE 6 HZ   polymer 1 1 114 ? ? ? 
PRD_000776 H47 H47 H 0 1 N N N 9.865  8.677  -5.602  -0.643 1.824  1.609  YNM 7 HA   polymer 1 1 115 ? ? ? 
PRD_000776 H48 H48 H 0 0 N N N 7.629  11.864 -7.133  -4.849 1.819  1.589  YNM 7 HM1C polymer 1 1 116 ? ? ? 
PRD_000776 H49 H49 H 0 0 N N N 8.741  12.323 -5.799  -4.134 1.049  3.026  YNM 7 HM2C polymer 1 1 117 ? ? ? 
PRD_000776 H50 H50 H 0 0 N N N 9.393  12.005 -7.443  -4.043 2.815  2.824  YNM 7 HM3C polymer 1 1 118 ? ? ? 
PRD_000776 H51 H51 H 0 0 N N N 11.169 10.893 -7.253  -2.321 3.019  3.860  YNM 7 HB1C polymer 1 1 119 ? ? ? 
PRD_000776 H52 H52 H 0 0 N N N 12.153 9.754  -6.273  -0.542 3.026  3.812  YNM 7 HB2C polymer 1 1 120 ? ? ? 
PRD_000776 H53 H53 H 0 1 N N N 12.087 7.351  -6.727  -3.612 4.367  2.311  YNM 7 HD1  polymer 1 1 121 ? ? ? 
PRD_000776 H54 H54 H 0 1 N N N 9.828  10.067 -9.159  0.652  4.392  2.204  YNM 7 HD2  polymer 1 1 122 ? ? ? 
PRD_000776 H55 H55 H 0 1 N N N 11.781 5.557  -8.416  -3.664 6.379  0.894  YNM 7 HE1  polymer 1 1 123 ? ? ? 
PRD_000776 H56 H56 H 0 1 N N N 9.462  8.253  -10.809 0.609  6.405  0.788  YNM 7 HE2  polymer 1 1 124 ? ? ? 
PRD_000776 H57 H57 H 0 1 N N N 9.899  6.116  -11.341 -1.547 8.458  0.460  YNM 7 HH   polymer 1 1 125 ? ? ? 
PRD_000776 H58 H58 H 0 1 N N N 8.234  10.723 -3.963  -0.443 -0.634 1.735  VAL 8 H    polymer 1 1 126 ? ? ? 
PRD_000776 H59 H59 H 0 1 N N N 10.405 12.118 -2.612  -0.433 -1.320 4.619  VAL 8 HA   polymer 1 1 127 ? ? ? 
PRD_000776 H60 H60 H 0 1 N N N 8.734  13.034 -1.115  -1.942 -2.987 2.554  VAL 8 HB   polymer 1 1 128 ? ? ? 
PRD_000776 H61 H61 H 0 0 N N N 7.744  14.445 -2.922  -1.525 -3.362 5.554  VAL 8 HG11 polymer 1 1 129 ? ? ? 
PRD_000776 H62 H62 H 0 0 N N N 9.495  14.112 -3.143  -2.533 -4.392 4.510  VAL 8 HG12 polymer 1 1 130 ? ? ? 
PRD_000776 H63 H63 H 0 0 N N N 8.280  13.223 -4.124  -0.770 -4.338 4.272  VAL 8 HG13 polymer 1 1 131 ? ? ? 
PRD_000776 H64 H64 H 0 0 N N N 6.332  12.873 -1.589  -3.172 -0.949 3.247  VAL 8 HG21 polymer 1 1 132 ? ? ? 
PRD_000776 H65 H65 H 0 0 N N N 6.648  11.577 -2.793  -3.936 -2.413 3.912  VAL 8 HG22 polymer 1 1 133 ? ? ? 
PRD_000776 H66 H66 H 0 0 N N N 7.003  11.295 -1.055  -2.927 -1.382 4.956  VAL 8 HG23 polymer 1 1 134 ? ? ? 
# 
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_000776 C1  C2  SING N N 1   
PRD_000776 C1  C3  SING N N 2   
PRD_000776 C1  H1  SING N N 3   
PRD_000776 C1  H2  SING N N 4   
PRD_000776 C2  O1  DOUB N N 5   
PRD_000776 C3  C4  SING N N 6   
PRD_000776 C3  H3  SING N N 7   
PRD_000776 C3  H4  SING N N 8   
PRD_000776 C4  C5  SING N N 9   
PRD_000776 C4  H5  SING N N 10  
PRD_000776 C4  H6  SING N N 11  
PRD_000776 C5  C6  SING N N 12  
PRD_000776 C5  H7  SING N N 13  
PRD_000776 C5  H8  SING N N 14  
PRD_000776 C6  H9  SING N N 15  
PRD_000776 C6  H10 SING N N 16  
PRD_000776 C6  H11 SING N N 17  
PRD_000776 N1  C7  SING N N 18  
PRD_000776 N1  H12 SING N N 19  
PRD_000776 C7  C8  SING N N 20  
PRD_000776 C7  C9  SING N N 21  
PRD_000776 C7  H13 SING N N 22  
PRD_000776 C8  O2  DOUB N N 23  
PRD_000776 C9  C10 SING N N 24  
PRD_000776 C9  H14 SING N N 25  
PRD_000776 C9  H15 SING N N 26  
PRD_000776 C10 C11 SING N N 27  
PRD_000776 C10 H16 SING N N 28  
PRD_000776 C10 H17 SING N N 29  
PRD_000776 C11 O3  DOUB N N 30  
PRD_000776 C11 N2  SING N N 31  
PRD_000776 N2  H18 SING N N 32  
PRD_000776 N2  H19 SING N N 33  
PRD_000776 N3  C12 SING N N 34  
PRD_000776 N3  H20 SING N N 35  
PRD_000776 C12 C13 SING N N 36  
PRD_000776 C12 C14 SING N N 37  
PRD_000776 C12 H21 SING N N 38  
PRD_000776 C13 O4  DOUB N N 39  
PRD_000776 C14 O5  SING N N 40  
PRD_000776 C14 C15 SING N N 41  
PRD_000776 C14 H22 SING N N 42  
PRD_000776 C15 H23 SING N N 43  
PRD_000776 C15 H24 SING N N 44  
PRD_000776 C15 H25 SING N N 45  
PRD_000776 N4  C16 SING N N 46  
PRD_000776 N4  H26 SING N N 47  
PRD_000776 C16 C17 DOUB N Z 48  
PRD_000776 C16 C19 SING N N 49  
PRD_000776 C17 C18 SING N N 50  
PRD_000776 C17 H27 SING N N 51  
PRD_000776 C18 H28 SING N N 52  
PRD_000776 C18 H29 SING N N 53  
PRD_000776 C18 H30 SING N N 54  
PRD_000776 C19 O6  DOUB N N 55  
PRD_000776 N5  C20 SING N N 56  
PRD_000776 N5  H31 SING N N 57  
PRD_000776 C20 C21 SING N N 58  
PRD_000776 C20 C22 SING N N 59  
PRD_000776 C20 H32 SING N N 60  
PRD_000776 C21 O7  DOUB N N 61  
PRD_000776 C22 C23 SING N N 62  
PRD_000776 C22 H33 SING N N 63  
PRD_000776 C22 H34 SING N N 64  
PRD_000776 C23 C24 SING N N 65  
PRD_000776 C23 H35 SING N N 66  
PRD_000776 C23 H36 SING N N 67  
PRD_000776 C24 O8  SING N N 68  
PRD_000776 C24 H37 SING N N 69  
PRD_000776 O8  H38 SING N N 70  
PRD_000776 N6  C25 SING N N 71  
PRD_000776 C25 C26 SING N N 72  
PRD_000776 C25 C27 SING N N 73  
PRD_000776 C25 H39 SING N N 74  
PRD_000776 C26 O9  DOUB N N 75  
PRD_000776 C27 C28 SING N N 76  
PRD_000776 C27 H40 SING N N 77  
PRD_000776 C27 H41 SING N N 78  
PRD_000776 C28 C29 DOUB Y N 79  
PRD_000776 C28 C30 SING Y N 80  
PRD_000776 C29 C31 SING Y N 81  
PRD_000776 C29 H42 SING N N 82  
PRD_000776 C30 C32 DOUB Y N 83  
PRD_000776 C30 H43 SING N N 84  
PRD_000776 C31 C33 DOUB Y N 85  
PRD_000776 C31 H44 SING N N 86  
PRD_000776 C32 C33 SING Y N 87  
PRD_000776 C32 H45 SING N N 88  
PRD_000776 C33 H46 SING N N 89  
PRD_000776 N7  C34 SING N N 90  
PRD_000776 N7  C43 SING N N 91  
PRD_000776 C34 C35 SING N N 92  
PRD_000776 C34 C36 SING N N 93  
PRD_000776 C35 O10 DOUB N N 94  
PRD_000776 C36 C37 SING N N 95  
PRD_000776 C37 C38 SING Y N 96  
PRD_000776 C37 C39 DOUB Y N 97  
PRD_000776 C38 C40 DOUB Y N 98  
PRD_000776 C39 C41 SING Y N 99  
PRD_000776 C40 C42 SING Y N 100 
PRD_000776 C41 C42 DOUB Y N 101 
PRD_000776 O11 C42 SING N N 102 
PRD_000776 C34 H47 SING N N 103 
PRD_000776 C43 H48 SING N N 104 
PRD_000776 C43 H49 SING N N 105 
PRD_000776 C43 H50 SING N N 106 
PRD_000776 C36 H51 SING N N 107 
PRD_000776 C36 H52 SING N N 108 
PRD_000776 C38 H53 SING N N 109 
PRD_000776 C39 H54 SING N N 110 
PRD_000776 C40 H55 SING N N 111 
PRD_000776 C41 H56 SING N N 112 
PRD_000776 O11 H57 SING N N 113 
PRD_000776 N8  C44 SING N N 114 
PRD_000776 N8  H58 SING N N 115 
PRD_000776 C44 C45 SING N N 116 
PRD_000776 C44 C46 SING N N 117 
PRD_000776 C44 H59 SING N N 118 
PRD_000776 C45 O12 DOUB N N 119 
PRD_000776 C46 C47 SING N N 120 
PRD_000776 C46 C48 SING N N 121 
PRD_000776 C46 H60 SING N N 122 
PRD_000776 C47 H61 SING N N 123 
PRD_000776 C47 H62 SING N N 124 
PRD_000776 C47 H63 SING N N 125 
PRD_000776 C48 H64 SING N N 126 
PRD_000776 C48 H65 SING N N 127 
PRD_000776 C48 H66 SING N N 128 
PRD_000776 C2  N1  SING N N 129 
PRD_000776 C8  N3  SING N N 130 
PRD_000776 C13 N4  SING N N 131 
PRD_000776 O5  C45 SING N N 132 
PRD_000776 C19 N5  SING N N 133 
PRD_000776 C21 N6  SING N N 134 
PRD_000776 C24 N6  SING N N 135 
PRD_000776 C26 N7  SING N N 136 
PRD_000776 C35 N8  SING N N 137 
# 
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_000776 SMILES           ACDLabs              12.01 "O=C(N)CCC(NC(=O)CCCCC)C(=O)NC1C(=O)NC(\C(=O)NC4C(=O)N(C(C(=O)N(C)C(C(=O)NC(C(=O)OC1C)C(C)C)Cc2ccc(O)cc2)Cc3ccccc3)C(O)CC4)=C/C"                                                                                                                                                                                                                                                                                
PRD_000776 InChI            InChI                1.03  "InChI=1S/C48H66N8O12/c1-7-9-11-16-38(59)50-33(21-23-37(49)58)43(62)54-41-28(5)68-48(67)40(27(3)4)53-44(63)35(25-30-17-19-31(57)20-18-30)55(6)47(66)36(26-29-14-12-10-13-15-29)56-39(60)24-22-34(46(56)65)52-42(61)32(8-2)51-45(41)64/h8,10,12-15,17-20,27-28,33-36,39-41,57,60H,7,9,11,16,21-26H2,1-6H3,(H2,49,58)(H,50,59)(H,51,64)(H,52,61)(H,53,63)(H,54,62)/b32-8-/t28-,33?,34+,35+,36-,39-,40-,41+/m1/s1" 
PRD_000776 InChIKey         InChI                1.03  DZIGKKCSWPSVIO-FGRBGZOXSA-N                                                                                                                                                                                                                                                                                                                                                                                     
PRD_000776 SMILES_CANONICAL CACTVS               3.370 "CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc3ccccc3)[N@@]4[C@H](O)CC[C@H](NC(=O)C(/NC1=O)=C/C)C4=O)C(C)C"                                                                                                                                                                                                                                           
PRD_000776 SMILES           CACTVS               3.370 "CCCCCC(=O)N[CH](CCC(N)=O)C(=O)N[CH]1[CH](C)OC(=O)[CH](NC(=O)[CH](Cc2ccc(O)cc2)N(C)C(=O)[CH](Cc3ccccc3)[N]4[CH](O)CC[CH](NC(=O)C(NC1=O)=CC)C4=O)C(C)C"                                                                                                                                                                                                                                                          
PRD_000776 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2C(CC[C@@H](C2=O)NC(=O)/C(=C/C)/NC1=O)O)Cc3ccccc3)C)Cc4ccc(cc4)O)C(C)C)C"                                                                                                                                                                                                                                                
PRD_000776 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCCC(=O)NC(CCC(=O)N)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(=CC)NC1=O)O)Cc3ccccc3)C)Cc4ccc(cc4)O)C(C)C)C"                                                                                                                                                                                                                                                                                    
# 
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_000776 "SYSTEMATIC NAME" ACDLabs              12.01 "N~1~-[(2R,5S,8R,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-(4-hydroxybenzyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-N~2~-hexanoyl-L-glutamamide"                                  
PRD_000776 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-N-[(2S,5S,8S,11R,12S,15Z,18S)-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-21-oxidanyl-3,6,9,13,16,22-hexakis(oxidanylidene)-2-(phenylmethyl)-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide" 
# 
