data_PRDCC_000482
# 
_chem_comp.id                                    PRD_000482 
_chem_comp.name                                  YM-254890 
_chem_comp.formula                               "C46 H69 N7 O15" 
_chem_comp.formula_weight                        960.078 
_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_000482 C1  C1  C 0 1 N N N 9.373  -30.848 -44.902 -8.274 2.148  1.510  ACE 1 C    polymer 1 1 1   ? ? ? 
PRD_000482 O1  O1  O 0 1 N N N 8.496  -30.561 -45.708 -8.007 1.728  2.616  ACE 1 O    polymer 1 1 2   ? ? ? 
PRD_000482 C2  C2  C 0 1 N N N 10.321 -31.982 -45.148 -9.149 3.365  1.357  ACE 1 CH3  polymer 1 1 3   ? ? ? 
PRD_000482 C3  C3  C 0 1 N N N 9.289  -27.738 -43.704 -5.971 0.322  -0.655 HL2 2 C    polymer 1 1 4   ? ? ? 
PRD_000482 N1  N1  N 0 1 N N N 9.553  -30.184 -43.758 -7.782 1.530  0.418  HL2 2 N    polymer 1 1 5   ? ? ? 
PRD_000482 O2  O2  O 0 1 N N N 10.393 -27.622 -44.202 -6.317 0.847  -1.686 HL2 2 O    polymer 1 1 6   ? ? ? 
PRD_000482 C4  C4  C 0 1 N N S 8.672  -29.070 -43.441 -6.848 0.411  0.567  HL2 2 CA   polymer 1 1 7   ? ? ? 
PRD_000482 C5  C5  C 0 1 N N R 8.302  -29.112 -41.962 -7.635 -0.892 0.726  HL2 2 CB   polymer 1 1 8   ? ? ? 
PRD_000482 C6  C6  C 0 1 N N N 7.072  -30.011 -41.726 -6.660 -2.059 0.894  HL2 2 CG   polymer 1 1 9   ? ? ? 
PRD_000482 O3  O3  O 0 1 N N N 9.453  -29.456 -41.167 -8.475 -0.804 1.878  HL2 2 OH   polymer 1 1 10  ? ? ? 
PRD_000482 C7  C7  C 0 1 N N N 5.838  -29.105 -41.486 -5.788 -1.821 2.129  HL2 2 CD1  polymer 1 1 11  ? ? ? 
PRD_000482 C8  C8  C 0 1 N N N 7.239  -31.025 -40.573 -7.446 -3.360 1.067  HL2 2 CD2  polymer 1 1 12  ? ? ? 
PRD_000482 C9  C9  C 0 1 N N N 10.119 -23.269 -43.052 -2.031 0.654  -0.948 HL2 3 C    polymer 1 1 13  ? ? ? 
PRD_000482 N2  N2  N 0 1 N N N 9.526  -24.792 -44.897 -2.388 -1.707 -0.518 HL2 3 N    polymer 1 1 14  ? ? ? 
PRD_000482 O4  O4  O 0 1 N N N 11.040 -23.679 -42.354 -1.847 0.767  0.245  HL2 3 O    polymer 1 1 15  ? ? ? 
PRD_000482 C10 C10 C 0 1 N N S 9.137  -24.284 -43.583 -2.570 -0.632 -1.521 HL2 3 CA   polymer 1 1 16  ? ? ? 
PRD_000482 C11 C11 C 0 1 N N R 9.204  -25.543 -42.704 -4.059 -0.471 -1.836 HL2 3 CB   polymer 1 1 17  ? ? ? 
PRD_000482 C12 C12 C 0 1 N N N 8.636  -25.507 -41.278 -4.555 -1.700 -2.601 HL2 3 CG   polymer 1 1 18  ? ? ? 
PRD_000482 O5  O5  O 0 1 N N N 8.492  -26.571 -43.372 -4.804 -0.339 -0.596 HL2 3 OH   polymer 1 1 19  ? ? ? 
PRD_000482 C13 C13 C 0 1 N N N 8.141  -24.159 -40.754 -6.019 -1.498 -2.996 HL2 3 CD1  polymer 1 1 20  ? ? ? 
PRD_000482 C14 C14 C 0 1 N N N 9.664  -26.127 -40.356 -3.708 -1.892 -3.860 HL2 3 CD2  polymer 1 1 21  ? ? ? 
PRD_000482 N3  N3  N 0 1 N N N 10.009 -21.952 -43.294 -1.760 1.687  -1.792 OTH 4 N    polymer 1 1 22  ? ? ? 
PRD_000482 C15 C15 C 0 1 N N N 9.502  -20.239 -44.932 0.269  2.835  -1.122 OTH 4 C    polymer 1 1 23  ? ? ? 
PRD_000482 C16 C16 C 0 1 N N S 8.947  -21.385 -44.128 -1.235 2.921  -1.174 OTH 4 CA   polymer 1 1 24  ? ? ? 
PRD_000482 O6  O6  O 0 1 N N N 9.738  -19.156 -44.413 0.804  1.832  -0.712 OTH 4 O    polymer 1 1 25  ? ? ? 
PRD_000482 O7  O7  O 0 1 N N N 7.988  -21.250 -41.786 -3.190 3.339  0.183  OTH 4 OG1  polymer 1 1 26  ? ? ? 
PRD_000482 C17 C17 C 0 1 N N R 7.766  -20.910 -43.259 -1.790 3.061  0.245  OTH 4 CB   polymer 1 1 27  ? ? ? 
PRD_000482 C18 C18 C 0 1 N N N 8.034  -19.753 -41.056 -4.019 2.185  0.335  OTH 4 C22  polymer 1 1 28  ? ? ? 
PRD_000482 C19 C19 C 0 1 N N N 6.447  -21.617 -43.799 -1.074 4.207  0.962  OTH 4 CG2  polymer 1 1 29  ? ? ? 
PRD_000482 C20 C20 C 0 1 N N N 10.994 -21.010 -42.750 -1.977 1.581  -3.237 OTH 4 C24  polymer 1 1 30  ? ? ? 
PRD_000482 N4  N4  N 0 1 N N N 10.867 -21.581 -48.517 3.165  4.469  0.763  THC 5 N1   polymer 1 1 31  ? ? ? 
PRD_000482 C21 C21 C 0 1 N N N 11.266 -22.076 -49.696 3.048  4.418  2.105  THC 5 CN   polymer 1 1 32  ? ? ? 
PRD_000482 O8  O8  O 0 1 N N N 12.441 -22.201 -50.011 2.682  3.395  2.644  THC 5 ON   polymer 1 1 33  ? ? ? 
PRD_000482 C22 C22 C 0 1 N N N 10.166 -22.477 -50.637 3.371  5.633  2.936  THC 5 CM   polymer 1 1 34  ? ? ? 
PRD_000482 C23 C23 C 0 1 N N S 11.801 -21.138 -47.481 2.850  3.288  -0.045 THC 5 CA   polymer 1 1 35  ? ? ? 
PRD_000482 C24 C24 C 0 1 N N R 11.101 -20.026 -46.704 2.455  3.725  -1.456 THC 5 CB   polymer 1 1 36  ? ? ? 
PRD_000482 O9  O9  O 0 1 N N N 9.783  -20.431 -46.345 1.014  3.874  -1.533 THC 5 OG1  polymer 1 1 37  ? ? ? 
PRD_000482 C25 C25 C 0 1 N N N 11.008 -18.745 -47.520 2.912  2.669  -2.464 THC 5 CG2  polymer 1 1 38  ? ? ? 
PRD_000482 C26 C26 C 0 1 N N N 12.123 -22.244 -46.529 4.062  2.394  -0.123 THC 5 C    polymer 1 1 39  ? ? ? 
PRD_000482 O10 O10 O 0 1 N N N 11.219 -22.961 -46.143 4.276  1.752  -1.124 THC 5 O    polymer 1 1 40  ? ? ? 
PRD_000482 C27 C27 C 0 1 N N N 13.429 -24.861 -45.697 5.736  0.098  1.418  HF2 6 C    polymer 1 1 41  ? ? ? 
PRD_000482 O11 O11 O 0 1 N N N 13.271 -24.900 -46.906 6.165  -0.164 2.522  HF2 6 O    polymer 1 1 42  ? ? ? 
PRD_000482 C28 C28 C 0 1 N N R 13.712 -23.486 -45.119 6.044  1.424  0.774  HF2 6 CA   polymer 1 1 43  ? ? ? 
PRD_000482 O12 O12 O 0 1 N N N 13.501 -22.453 -46.092 4.903  2.311  0.921  HF2 6 OA   polymer 1 1 44  ? ? ? 
PRD_000482 C29 C29 C 0 1 N N N 15.139 -23.342 -44.602 6.337  1.212  -0.713 HF2 6 CB   polymer 1 1 45  ? ? ? 
PRD_000482 C30 C30 C 0 1 Y N N 15.072 -23.400 -43.093 7.537  0.314  -0.865 HF2 6 CG   polymer 1 1 46  ? ? ? 
PRD_000482 C31 C31 C 0 1 Y N N 14.946 -23.537 -40.303 9.740  -1.334 -1.145 HF2 6 CZ   polymer 1 1 47  ? ? ? 
PRD_000482 C32 C32 C 0 1 Y N N 16.144 -23.916 -42.367 7.400  -1.054 -0.719 HF2 6 CD1  polymer 1 1 48  ? ? ? 
PRD_000482 C33 C33 C 0 1 Y N N 13.935 -22.953 -42.419 8.774  0.858  -1.157 HF2 6 CD2  polymer 1 1 49  ? ? ? 
PRD_000482 C34 C34 C 0 1 Y N N 16.082 -23.981 -40.975 8.502  -1.878 -0.859 HF2 6 CE1  polymer 1 1 50  ? ? ? 
PRD_000482 C35 C35 C 0 1 Y N N 13.871 -23.029 -41.030 9.876  0.034  -1.297 HF2 6 CE2  polymer 1 1 51  ? ? ? 
PRD_000482 N5  N5  N 0 1 N N N 13.328 -25.967 -44.906 4.968  -0.802 0.744  DAM 7 N    polymer 1 1 52  ? ? ? 
PRD_000482 C36 C36 C 0 1 N N N 13.500 -25.951 -43.455 4.605  -0.609 -0.662 DAM 7 CM   polymer 1 1 53  ? ? ? 
PRD_000482 C37 C37 C 0 1 N N N 13.072 -27.172 -45.466 4.542  -1.934 1.477  DAM 7 CA   polymer 1 1 54  ? ? ? 
PRD_000482 C38 C38 C 0 1 N N N 12.979 -28.227 -44.666 4.928  -2.106 2.743  DAM 7 CB   polymer 1 1 55  ? ? ? 
PRD_000482 C39 C39 C 0 1 N N N 12.838 -27.358 -46.898 3.664  -2.921 0.820  DAM 7 C    polymer 1 1 56  ? ? ? 
PRD_000482 O13 O13 O 0 1 N N N 13.746 -27.326 -47.719 3.336  -2.777 -0.342 DAM 7 O    polymer 1 1 57  ? ? ? 
PRD_000482 N6  N6  N 0 1 N N N 11.540 -27.559 -47.155 3.226  -3.998 1.535  ALA 8 N    polymer 1 1 58  ? ? ? 
PRD_000482 C40 C40 C 0 1 N N S 10.897 -27.767 -48.446 2.299  -4.939 0.809  ALA 8 CA   polymer 1 1 59  ? ? ? 
PRD_000482 C41 C41 C 0 1 N N N 9.402  -27.921 -48.273 0.883  -4.447 0.969  ALA 8 C    polymer 1 1 60  ? ? ? 
PRD_000482 O14 O14 O 0 1 N N N 8.879  -28.940 -48.711 0.464  -4.128 2.062  ALA 8 O    polymer 1 1 61  ? ? ? 
PRD_000482 C42 C42 C 0 1 N N N 11.474 -28.994 -49.156 2.434  -6.347 1.394  ALA 8 CB   polymer 1 1 62  ? ? ? 
PRD_000482 N7  N7  N 0 1 N N N 8.656  -26.980 -47.652 0.081  -4.364 -0.128 MAA 9 N    polymer 1 1 63  ? ? ? 
PRD_000482 C43 C43 C 0 1 N N N 7.209  -27.157 -47.502 0.544  -4.781 -1.454 MAA 9 CM   polymer 1 1 64  ? ? ? 
PRD_000482 C44 C44 C 0 1 N N S 9.252  -25.743 -47.119 -1.280 -3.833 0.088  MAA 9 CA   polymer 1 1 65  ? ? ? 
PRD_000482 C45 C45 C 0 1 N N N 9.183  -24.637 -48.167 -1.408 -3.321 1.524  MAA 9 CB   polymer 1 1 66  ? ? ? 
PRD_000482 C46 C46 C 0 1 N N N 8.663  -25.243 -45.819 -1.517 -2.698 -0.876 MAA 9 C    polymer 1 1 67  ? ? ? 
PRD_000482 O15 O15 O 0 1 N N N 7.455  -25.259 -45.639 -0.947 -2.665 -1.946 MAA 9 O    polymer 1 1 68  ? ? ? 
PRD_000482 H1  H1  H 0 1 N N N 10.085 -32.456 -46.112 -8.528 4.261  1.349  ACE 1 H1   polymer 1 1 69  ? ? ? 
PRD_000482 H2  H2  H 0 1 N N N 11.352 -31.599 -45.170 -9.704 3.298  0.421  ACE 1 H2   polymer 1 1 70  ? ? ? 
PRD_000482 H3  H3  H 0 1 N N N 10.222 -32.724 -44.342 -9.849 3.416  2.191  ACE 1 H3   polymer 1 1 71  ? ? ? 
PRD_000482 H4  H4  H 0 1 N N N 10.283 -30.448 -43.128 -8.047 1.826  -0.467 HL2 2 H    polymer 1 1 72  ? ? ? 
PRD_000482 H5  H5  H 0 1 N N N 7.749  -29.157 -44.032 -6.228 0.571  1.449  HL2 2 HA   polymer 1 1 73  ? ? ? 
PRD_000482 H6  H6  H 0 1 N N N 7.999  -28.092 -41.685 -8.248 -1.056 -0.160 HL2 2 HB   polymer 1 1 74  ? ? ? 
PRD_000482 H7  H7  H 0 1 N N N 6.892  -30.581 -42.649 -6.025 -2.133 0.011  HL2 2 HG   polymer 1 1 75  ? ? ? 
PRD_000482 H8  H8  H 0 1 N N N 9.209  -29.479 -40.249 -8.001 -0.603 2.697  HL2 2 HOH  polymer 1 1 76  ? ? ? 
PRD_000482 H9  H9  H 0 1 N N N 4.950  -29.732 -41.316 -6.413 -1.833 3.022  HL2 2 HD1  polymer 1 1 77  ? ? ? 
PRD_000482 H10 H10 H 0 0 N N N 6.014  -28.472 -40.604 -5.037 -2.608 2.200  HL2 2 HD1A polymer 1 1 78  ? ? ? 
PRD_000482 H11 H11 H 0 0 N N N 5.674  -28.468 -42.368 -5.294 -0.854 2.044  HL2 2 HD1B polymer 1 1 79  ? ? ? 
PRD_000482 H12 H12 H 0 1 N N N 6.321  -31.623 -40.474 -8.067 -3.529 0.188  HL2 2 HD2  polymer 1 1 80  ? ? ? 
PRD_000482 H13 H13 H 0 0 N N N 8.088  -31.690 -40.790 -6.751 -4.191 1.187  HL2 2 HD2A polymer 1 1 81  ? ? ? 
PRD_000482 H14 H14 H 0 0 N N N 7.428  -30.484 -39.634 -8.080 -3.286 1.951  HL2 2 HD2B polymer 1 1 82  ? ? ? 
PRD_000482 H15 H15 H 0 1 N N N 10.500 -24.804 -45.123 -2.853 -1.707 0.333  HL2 3 H    polymer 1 1 83  ? ? ? 
PRD_000482 H16 H16 H 0 1 N N N 8.116  -23.875 -43.593 -2.026 -0.885 -2.431 HL2 3 HA   polymer 1 1 84  ? ? ? 
PRD_000482 H17 H17 H 0 1 N N N 10.262 -25.834 -42.629 -4.207 0.421  -2.445 HL2 3 HB   polymer 1 1 85  ? ? ? 
PRD_000482 H18 H18 H 0 1 N N N 7.766  -26.180 -41.275 -4.468 -2.582 -1.966 HL2 3 HG   polymer 1 1 86  ? ? ? 
PRD_000482 H19 H19 H 0 1 N N N 7.764  -24.280 -39.728 -6.122 -0.560 -3.542 HL2 3 HD1  polymer 1 1 87  ? ? ? 
PRD_000482 H20 H20 H 0 0 N N N 8.971  -23.437 -40.757 -6.342 -2.324 -3.629 HL2 3 HD1A polymer 1 1 88  ? ? ? 
PRD_000482 H21 H21 H 0 0 N N N 7.332  -23.789 -41.401 -6.636 -1.465 -2.098 HL2 3 HD1B polymer 1 1 89  ? ? ? 
PRD_000482 H22 H22 H 0 1 N N N 9.285  -26.116 -39.323 -3.795 -1.010 -4.495 HL2 3 HD2  polymer 1 1 90  ? ? ? 
PRD_000482 H23 H23 H 0 0 N N N 9.855  -27.165 -40.665 -2.665 -2.036 -3.579 HL2 3 HD2A polymer 1 1 91  ? ? ? 
PRD_000482 H24 H24 H 0 0 N N N 10.599 -25.551 -40.410 -4.062 -2.767 -4.405 HL2 3 HD2B polymer 1 1 92  ? ? ? 
PRD_000482 H25 H25 H 0 1 N N N 8.578  -22.156 -44.820 -1.531 3.784  -1.771 OTH 4 HA   polymer 1 1 93  ? ? ? 
PRD_000482 H26 H26 H 0 1 N N N 7.651  -19.822 -43.369 -1.628 2.132  0.791  OTH 4 HB   polymer 1 1 94  ? ? ? 
PRD_000482 H27 H27 H 0 1 N N N 8.192  -19.877 -39.974 -3.503 1.445  0.946  OTH 4 H22  polymer 1 1 95  ? ? ? 
PRD_000482 H28 H28 H 0 0 N N N 8.859  -19.163 -41.482 -4.953 2.470  0.820  OTH 4 H22A polymer 1 1 96  ? ? ? 
PRD_000482 H29 H29 H 0 0 N N N 7.081  -19.231 -41.230 -4.234 1.761  -0.646 OTH 4 H22B polymer 1 1 97  ? ? ? 
PRD_000482 H30 H30 H 0 1 N N N 5.585  -21.296 -43.196 -1.236 5.136  0.415  OTH 4 HG1  polymer 1 1 98  ? ? ? 
PRD_000482 H31 H31 H 0 1 N N N 6.284  -21.336 -44.850 -1.469 4.306  1.973  OTH 4 HG2  polymer 1 1 99  ? ? ? 
PRD_000482 H32 H32 H 0 1 N N N 6.560  -22.709 -43.725 -0.005 3.995  1.009  OTH 4 HG3  polymer 1 1 100 ? ? ? 
PRD_000482 H33 H33 H 0 1 N N N 11.732 -21.558 -42.146 -2.366 0.590  -3.474 OTH 4 H24  polymer 1 1 101 ? ? ? 
PRD_000482 H34 H34 H 0 0 N N N 11.506 -20.497 -43.577 -2.694 2.338  -3.554 OTH 4 H24A polymer 1 1 102 ? ? ? 
PRD_000482 H35 H35 H 0 0 N N N 10.482 -20.268 -42.119 -1.032 1.734  -3.759 OTH 4 H24B polymer 1 1 103 ? ? ? 
PRD_000482 H36 H36 H 0 1 N N N 9.886  -21.511 -48.336 3.458  5.287  0.333  THC 5 HN   polymer 1 1 104 ? ? ? 
PRD_000482 H37 H37 H 0 1 N N N 10.603 -22.865 -51.569 3.680  6.449  2.282  THC 5 HM1  polymer 1 1 105 ? ? ? 
PRD_000482 H38 H38 H 0 1 N N N 9.549  -23.258 -50.168 2.488  5.934  3.500  THC 5 HM2  polymer 1 1 106 ? ? ? 
PRD_000482 H39 H39 H 0 1 N N N 9.539  -21.602 -50.863 4.180  5.396  3.627  THC 5 HM3  polymer 1 1 107 ? ? ? 
PRD_000482 H40 H40 H 0 1 N N N 12.724 -20.748 -47.934 2.024  2.744  0.413  THC 5 HA   polymer 1 1 108 ? ? ? 
PRD_000482 H41 H41 H 0 1 N N N 11.685 -19.818 -45.796 2.931  4.678  -1.688 THC 5 HB   polymer 1 1 109 ? ? ? 
PRD_000482 H42 H42 H 0 0 N N N 10.499 -17.969 -46.929 2.526  1.693  -2.168 THC 5 HG21 polymer 1 1 110 ? ? ? 
PRD_000482 H43 H43 H 0 0 N N N 12.020 -18.402 -47.781 2.534  2.924  -3.454 THC 5 HG22 polymer 1 1 111 ? ? ? 
PRD_000482 H44 H44 H 0 0 N N N 10.438 -18.937 -48.441 4.001  2.637  -2.487 THC 5 HG23 polymer 1 1 112 ? ? ? 
PRD_000482 H45 H45 H 0 1 N N N 13.028 -23.327 -44.272 6.914  1.868  1.256  HF2 6 HA   polymer 1 1 113 ? ? ? 
PRD_000482 H46 H46 H 0 1 N N N 15.764 -24.163 -44.984 5.474  0.749  -1.191 HF2 6 HB   polymer 1 1 114 ? ? ? 
PRD_000482 H47 H47 H 0 1 N N N 15.562 -22.379 -44.924 6.541  2.174  -1.184 HF2 6 HBA  polymer 1 1 115 ? ? ? 
PRD_000482 H48 H48 H 0 1 N N N 14.898 -23.586 -39.225 10.600 -1.977 -1.255 HF2 6 HZ   polymer 1 1 116 ? ? ? 
PRD_000482 H49 H49 H 0 1 N N N 17.025 -24.267 -42.884 6.433  -1.479 -0.495 HF2 6 HD1  polymer 1 1 117 ? ? ? 
PRD_000482 H50 H50 H 0 1 N N N 13.103 -22.547 -42.976 8.880  1.926  -1.276 HF2 6 HD2  polymer 1 1 118 ? ? ? 
PRD_000482 H51 H51 H 0 1 N N N 16.918 -24.377 -40.417 8.396  -2.946 -0.740 HF2 6 HE1  polymer 1 1 119 ? ? ? 
PRD_000482 H52 H52 H 0 1 N N N 12.984 -22.693 -40.514 10.843 0.459  -1.521 HF2 6 HE2  polymer 1 1 120 ? ? ? 
PRD_000482 H53 H53 H 0 1 N N N 13.702 -24.923 -43.120 5.510  -0.519 -1.262 DAM 7 HM1  polymer 1 1 121 ? ? ? 
PRD_000482 H54 H54 H 0 1 N N N 12.583 -26.320 -42.973 4.023  -1.463 -1.008 DAM 7 HM2  polymer 1 1 122 ? ? ? 
PRD_000482 H55 H55 H 0 1 N N N 14.345 -26.599 -43.179 4.011  0.300  -0.762 DAM 7 HM3  polymer 1 1 123 ? ? ? 
PRD_000482 H56 H56 H 0 1 N N N 12.735 -29.196 -45.076 5.314  -1.271 3.309  DAM 7 HB1  polymer 1 1 124 ? ? ? 
PRD_000482 H57 H57 H 0 1 N N N 13.147 -28.117 -43.605 4.853  -3.081 3.203  DAM 7 HB2  polymer 1 1 125 ? ? ? 
PRD_000482 H58 H58 H 0 1 N N N 10.934 -27.568 -46.360 3.486  -4.150 2.458  ALA 8 H    polymer 1 1 126 ? ? ? 
PRD_000482 H59 H59 H 0 1 N N N 11.081 -26.889 -49.082 2.550  -4.955 -0.251 ALA 8 HA   polymer 1 1 127 ? ? ? 
PRD_000482 H60 H60 H 0 1 N N N 10.972 -29.127 -50.126 2.173  -6.327 2.453  ALA 8 HB1  polymer 1 1 128 ? ? ? 
PRD_000482 H61 H61 H 0 1 N N N 12.552 -28.850 -49.318 1.763  -7.025 0.868  ALA 8 HB2  polymer 1 1 129 ? ? ? 
PRD_000482 H62 H62 H 0 1 N N N 11.313 -29.887 -48.534 3.462  -6.691 1.280  ALA 8 HB3  polymer 1 1 130 ? ? ? 
PRD_000482 H63 H63 H 0 1 N N N 6.909  -28.119 -47.944 1.321  -5.538 -1.346 MAA 9 HM1  polymer 1 1 131 ? ? ? 
PRD_000482 H64 H64 H 0 1 N N N 6.947  -27.147 -46.434 -0.292 -5.196 -2.017 MAA 9 HM2  polymer 1 1 132 ? ? ? 
PRD_000482 H65 H65 H 0 1 N N N 6.684  -26.338 -48.016 0.948  -3.919 -1.985 MAA 9 HM3  polymer 1 1 133 ? ? ? 
PRD_000482 H66 H66 H 0 1 N N N 10.318 -25.942 -46.934 -2.012 -4.621 -0.088 MAA 9 HA   polymer 1 1 134 ? ? ? 
PRD_000482 H67 H67 H 0 1 N N N 9.630  -23.718 -47.761 -0.585 -2.641 1.743  MAA 9 HB1  polymer 1 1 135 ? ? ? 
PRD_000482 H68 H68 H 0 1 N N N 9.737  -24.948 -49.065 -2.355 -2.794 1.638  MAA 9 HB2  polymer 1 1 136 ? ? ? 
PRD_000482 H69 H69 H 0 1 N N N 8.132  -24.448 -48.432 -1.376 -4.164 2.214  MAA 9 HB3  polymer 1 1 137 ? ? ? 
# 
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_000482 C1  O1  DOUB N N 1   
PRD_000482 C1  C2  SING N N 2   
PRD_000482 C2  H1  SING N N 3   
PRD_000482 C2  H2  SING N N 4   
PRD_000482 C2  H3  SING N N 5   
PRD_000482 C3  O2  DOUB N N 6   
PRD_000482 C3  C4  SING N N 7   
PRD_000482 N1  C4  SING N N 8   
PRD_000482 N1  H4  SING N N 9   
PRD_000482 C4  C5  SING N N 10  
PRD_000482 C4  H5  SING N N 11  
PRD_000482 C5  C6  SING N N 12  
PRD_000482 C5  O3  SING N N 13  
PRD_000482 C5  H6  SING N N 14  
PRD_000482 C6  C7  SING N N 15  
PRD_000482 C6  C8  SING N N 16  
PRD_000482 C6  H7  SING N N 17  
PRD_000482 O3  H8  SING N N 18  
PRD_000482 C7  H9  SING N N 19  
PRD_000482 C7  H10 SING N N 20  
PRD_000482 C7  H11 SING N N 21  
PRD_000482 C8  H12 SING N N 22  
PRD_000482 C8  H13 SING N N 23  
PRD_000482 C8  H14 SING N N 24  
PRD_000482 C9  O4  DOUB N N 25  
PRD_000482 C9  C10 SING N N 26  
PRD_000482 N2  C10 SING N N 27  
PRD_000482 N2  H15 SING N N 28  
PRD_000482 C10 C11 SING N N 29  
PRD_000482 C10 H16 SING N N 30  
PRD_000482 C11 C12 SING N N 31  
PRD_000482 C11 O5  SING N N 32  
PRD_000482 C11 H17 SING N N 33  
PRD_000482 C12 C13 SING N N 34  
PRD_000482 C12 C14 SING N N 35  
PRD_000482 C12 H18 SING N N 36  
PRD_000482 C13 H19 SING N N 37  
PRD_000482 C13 H20 SING N N 38  
PRD_000482 C13 H21 SING N N 39  
PRD_000482 C14 H22 SING N N 40  
PRD_000482 C14 H23 SING N N 41  
PRD_000482 C14 H24 SING N N 42  
PRD_000482 N3  C16 SING N N 43  
PRD_000482 N3  C20 SING N N 44  
PRD_000482 C15 C16 SING N N 45  
PRD_000482 C15 O6  DOUB N N 46  
PRD_000482 C16 C17 SING N N 47  
PRD_000482 C16 H25 SING N N 48  
PRD_000482 O7  C17 SING N N 49  
PRD_000482 O7  C18 SING N N 50  
PRD_000482 C17 C19 SING N N 51  
PRD_000482 C17 H26 SING N N 52  
PRD_000482 C18 H27 SING N N 53  
PRD_000482 C18 H28 SING N N 54  
PRD_000482 C18 H29 SING N N 55  
PRD_000482 C19 H30 SING N N 56  
PRD_000482 C19 H31 SING N N 57  
PRD_000482 C19 H32 SING N N 58  
PRD_000482 C20 H33 SING N N 59  
PRD_000482 C20 H34 SING N N 60  
PRD_000482 C20 H35 SING N N 61  
PRD_000482 N4  C21 SING N N 62  
PRD_000482 N4  C23 SING N N 63  
PRD_000482 N4  H36 SING N N 64  
PRD_000482 C21 O8  DOUB N N 65  
PRD_000482 C21 C22 SING N N 66  
PRD_000482 C22 H37 SING N N 67  
PRD_000482 C22 H38 SING N N 68  
PRD_000482 C22 H39 SING N N 69  
PRD_000482 C23 C24 SING N N 70  
PRD_000482 C23 C26 SING N N 71  
PRD_000482 C23 H40 SING N N 72  
PRD_000482 C24 O9  SING N N 73  
PRD_000482 C24 C25 SING N N 74  
PRD_000482 C24 H41 SING N N 75  
PRD_000482 C25 H42 SING N N 76  
PRD_000482 C25 H43 SING N N 77  
PRD_000482 C25 H44 SING N N 78  
PRD_000482 C26 O10 DOUB N N 79  
PRD_000482 C27 O11 DOUB N N 80  
PRD_000482 C27 C28 SING N N 81  
PRD_000482 C28 O12 SING N N 82  
PRD_000482 C28 C29 SING N N 83  
PRD_000482 C28 H45 SING N N 84  
PRD_000482 C29 C30 SING N N 85  
PRD_000482 C29 H46 SING N N 86  
PRD_000482 C29 H47 SING N N 87  
PRD_000482 C30 C32 DOUB Y N 88  
PRD_000482 C30 C33 SING Y N 89  
PRD_000482 C31 C34 DOUB Y N 90  
PRD_000482 C31 C35 SING Y N 91  
PRD_000482 C31 H48 SING N N 92  
PRD_000482 C32 C34 SING Y N 93  
PRD_000482 C32 H49 SING N N 94  
PRD_000482 C33 C35 DOUB Y N 95  
PRD_000482 C33 H50 SING N N 96  
PRD_000482 C34 H51 SING N N 97  
PRD_000482 C35 H52 SING N N 98  
PRD_000482 N5  C36 SING N N 99  
PRD_000482 N5  C37 SING N N 100 
PRD_000482 C36 H53 SING N N 101 
PRD_000482 C36 H54 SING N N 102 
PRD_000482 C36 H55 SING N N 103 
PRD_000482 C37 C38 DOUB N N 104 
PRD_000482 C37 C39 SING N N 105 
PRD_000482 C38 H56 SING N N 106 
PRD_000482 C38 H57 SING N N 107 
PRD_000482 C39 O13 DOUB N N 108 
PRD_000482 N6  C40 SING N N 109 
PRD_000482 N6  H58 SING N N 110 
PRD_000482 C40 C41 SING N N 111 
PRD_000482 C40 C42 SING N N 112 
PRD_000482 C40 H59 SING N N 113 
PRD_000482 C41 O14 DOUB N N 114 
PRD_000482 C42 H60 SING N N 115 
PRD_000482 C42 H61 SING N N 116 
PRD_000482 C42 H62 SING N N 117 
PRD_000482 N7  C43 SING N N 118 
PRD_000482 N7  C44 SING N N 119 
PRD_000482 C43 H63 SING N N 120 
PRD_000482 C43 H64 SING N N 121 
PRD_000482 C43 H65 SING N N 122 
PRD_000482 C44 C45 SING N N 123 
PRD_000482 C44 C46 SING N N 124 
PRD_000482 C44 H66 SING N N 125 
PRD_000482 C45 H67 SING N N 126 
PRD_000482 C45 H68 SING N N 127 
PRD_000482 C45 H69 SING N N 128 
PRD_000482 C46 O15 DOUB N N 129 
PRD_000482 C1  N1  SING N N 130 
PRD_000482 C3  O5  SING N N 131 
PRD_000482 C9  N3  SING N N 132 
PRD_000482 C15 O9  SING N N 133 
PRD_000482 C26 O12 SING N N 134 
PRD_000482 C27 N5  SING N N 135 
PRD_000482 C39 N6  SING N N 136 
PRD_000482 C41 N7  SING N N 137 
PRD_000482 C46 N2  SING N N 138 
# 
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_000482 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)OC(C(C)C)C1C(=O)N(C)C(C(=O)OC(C(C(=O)OC(C(=O)N(\C(=C)C(=O)NC(C(=O)N(C)C(C(=O)N1)C)C)C)Cc2ccccc2)NC(=O)C)C)C(OC)C)C(O)C(C)C)C"                                                                                                                                                                                                                              
PRD_000482 InChI            InChI                1.03  "InChI=1S/C46H69N7O15/c1-22(2)37(56)34(49-30(11)55)45(63)68-38(23(3)4)35-43(61)53(14)36(28(9)65-15)46(64)66-27(8)33(48-29(10)54)44(62)67-32(21-31-19-17-16-18-20-31)42(60)52(13)25(6)39(57)47-24(5)41(59)51(12)26(7)40(58)50-35/h16-20,22-24,26-28,32-38,56H,6,21H2,1-5,7-15H3,(H,47,57)(H,48,54)(H,49,55)(H,50,58)/t24?,26?,27?,28-,32?,33?,34?,35?,36?,37?,38?/m1/s1" 
PRD_000482 InChIKey         InChI                1.03  QVYLWCAYZGFGNF-CXXLQVDGSA-N                                                                                                                                                                                                                                                                                                                                             
PRD_000482 SMILES_CANONICAL CACTVS               3.370 "CO[C@H](C)[C@@H]1N(C)C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)C(=C)N(C)C(=O)[C@@H](Cc2ccccc2)OC(=O)[C@@H](NC(C)=O)[C@@H](C)OC1=O)[C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C"                                                                                                                                                                               
PRD_000482 SMILES           CACTVS               3.370 "CO[CH](C)[CH]1N(C)C(=O)[CH](NC(=O)[CH](C)N(C)C(=O)[CH](C)NC(=O)C(=C)N(C)C(=O)[CH](Cc2ccccc2)OC(=O)[CH](NC(C)=O)[CH](C)OC1=O)[CH](OC(=O)[CH](NC(C)=O)[CH](O)C(C)C)C(C)C"                                                                                                                                                                                                
PRD_000482 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@@H](C(=O)O[C@@H](C(=O)N(C(=C)C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)[C@@H](C)OC)C)[C@@H](C(C)C)OC(=O)[C@H]([C@@H](C(C)C)O)NC(=O)C)C)C)C)C)Cc2ccccc2)NC(=O)C"                                                                                                                                                                             
PRD_000482 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(C(=O)OC(C(=O)N(C(=C)C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)OC)C)C(C(C)C)OC(=O)C(C(C(C)C)O)NC(=O)C)C)C)C)C)Cc2ccccc2)NC(=O)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_000482 "SYSTEMATIC NAME" ACDLabs              12.01 "(1S)-1-{(3R,6S,9R,12R,18R,21R,22R)-21-(acetylamino)-18-benzyl-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl}-2-methylpropyl (2R,3R)-2-(acetylamino)-3-hydroxy-4-methylpentanoate (non-preferred name)" 
PRD_000482 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-21-acetamido-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptakis(oxidanylidene)-18-(phenylmethyl)-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methyl-propyl] (2S,3R)-2-acetamido-4-methyl-3-oxidanyl-pentanoate"     
# 
