data_PRDCC_000813
# 
_chem_comp.id                                    PRD_000813 
_chem_comp.name                                  Glyco-Arylomycin 
_chem_comp.formula                               "C53 H78 N6 O16" 
_chem_comp.formula_weight                        1055.217 
_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_000813 N1  N1  N 0 1 N N N -29.252 46.963 60.900 -6.977  1.152  -0.027 DSE 1 N    polymer     1 1 1   ? ? ? 
PRD_000813 C1  C1  C 0 1 N N R -28.803 45.746 60.185 -5.894  0.737  0.867  DSE 1 CA   polymer     1 1 2   ? ? ? 
PRD_000813 C2  C2  C 0 1 N N N -29.968 45.273 59.343 -4.716  0.273  0.048  DSE 1 C    polymer     1 1 3   ? ? ? 
PRD_000813 O1  O1  O 0 1 N N N -30.874 46.049 59.037 -4.777  0.289  -1.163 DSE 1 O    polymer     1 1 4   ? ? ? 
PRD_000813 C3  C3  C 0 1 N N N -27.635 46.018 59.215 -5.473  1.919  1.742  DSE 1 CB   polymer     1 1 5   ? ? ? 
PRD_000813 C4  C4  C 0 1 N N N -28.912 48.341 60.465 -6.724  2.148  -1.072 DSE 1 CN   polymer     1 1 6   ? ? ? 
PRD_000813 O2  O2  O 0 1 N N N -26.400 46.043 59.926 -5.062  3.005  0.909  DSE 1 OG   polymer     1 1 7   ? ? ? 
PRD_000813 N2  N2  N 0 1 N N N -29.901 44.005 58.953 -3.597  -0.158 0.662  DAL 2 N    polymer     1 1 8   ? ? ? 
PRD_000813 C5  C5  C 0 1 N N R -30.904 43.434 58.050 -2.452  -0.608 -0.134 DAL 2 CA   polymer     1 1 9   ? ? ? 
PRD_000813 C6  C6  C 0 1 N N N -31.012 41.927 58.313 -2.638  -2.080 -0.508 DAL 2 CB   polymer     1 1 10  ? ? ? 
PRD_000813 C7  C7  C 0 1 N N N -30.384 43.772 56.636 -1.188  -0.450 0.670  DAL 2 C    polymer     1 1 11  ? ? ? 
PRD_000813 O3  O3  O 0 1 N N N -31.068 43.568 55.626 -1.238  -0.005 1.798  DAL 2 O    polymer     1 1 12  ? ? ? 
PRD_000813 N3  N3  N 0 1 N N N -29.012 44.329 56.541 -0.001  -0.803 0.137  GLY 3 N    polymer     1 1 13  ? ? ? 
PRD_000813 C8  C8  C 0 1 N N N -28.333 44.672 55.292 1.228   -0.650 0.919  GLY 3 CA   polymer     1 1 14  ? ? ? 
PRD_000813 C9  C9  C 0 1 N N N -27.870 43.399 54.566 2.405   -1.113 0.101  GLY 3 C    polymer     1 1 15  ? ? ? 
PRD_000813 O4  O4  O 0 1 N N N -27.796 42.314 55.154 2.234   -1.530 -1.025 GLY 3 O    polymer     1 1 16  ? ? ? 
PRD_000813 N4  N4  N 0 1 N N N -27.564 43.578 53.277 3.648   -1.063 0.619  02V 4 N    polymer     1 1 17  ? ? ? 
PRD_000813 C10 C10 C 0 1 N N N -27.707 44.956 52.742 3.855   -0.559 1.979  02V 4 C1   polymer     1 1 18  ? ? ? 
PRD_000813 C11 C11 C 0 1 N N S -27.119 42.434 52.472 4.791   -1.513 -0.176 02V 4 CA   polymer     1 1 19  ? ? ? 
PRD_000813 C12 C12 C 0 1 Y N N -27.454 42.671 50.993 5.768   -0.381 -0.361 02V 4 C19  polymer     1 1 20  ? ? ? 
PRD_000813 C13 C13 C 0 1 Y N N -26.426 42.642 50.052 7.109   -0.677 -0.488 02V 4 C20  polymer     1 1 21  ? ? ? 
PRD_000813 C14 C14 C 0 1 Y N N -28.769 42.911 50.586 5.345   0.933  -0.419 02V 4 C21  polymer     1 1 22  ? ? ? 
PRD_000813 C15 C15 C 0 1 Y N N -26.693 42.845 48.697 8.062   0.338  -0.628 02V 4 C22  polymer     1 1 23  ? ? ? 
PRD_000813 C16 C16 C 0 1 Y N N -29.039 43.126 49.234 6.277   1.952  -0.550 02V 4 C23  polymer     1 1 24  ? ? ? 
PRD_000813 C17 C17 C 0 1 Y N N -28.016 43.092 48.284 7.639   1.661  -0.629 02V 4 C24  polymer     1 1 25  ? ? ? 
PRD_000813 C18 C18 C 0 1 N N N -25.607 42.207 52.591 5.495   -2.634 0.554  02V 4 C    polymer     1 1 26  ? ? ? 
PRD_000813 O5  O5  O 0 1 N N N -24.846 43.097 52.982 5.555   -2.632 1.765  02V 4 O    polymer     1 1 27  ? ? ? 
PRD_000813 O6  O6  O 0 1 N N N -30.194 43.339 48.867 5.862   3.246  -0.604 02V 4 O2   polymer     1 1 28  ? ? ? 
PRD_000813 N5  N5  N 0 1 N N N -25.222 40.987 52.186 6.058   -3.642 -0.190 ALA 5 N    polymer     1 1 29  ? ? ? 
PRD_000813 C19 C19 C 0 1 N N S -23.816 40.562 52.104 6.878   -4.602 0.585  ALA 5 CA   polymer     1 1 30  ? ? ? 
PRD_000813 C20 C20 C 0 1 N N N -23.763 39.728 50.843 8.254   -4.651 -0.031 ALA 5 C    polymer     1 1 31  ? ? ? 
PRD_000813 O7  O7  O 0 1 N N N -24.425 38.697 50.778 8.395   -5.118 -1.141 ALA 5 O    polymer     1 1 32  ? ? ? 
PRD_000813 C21 C21 C 0 1 N N N -23.403 39.730 53.318 6.241   -5.992 0.523  ALA 5 CB   polymer     1 1 33  ? ? ? 
PRD_000813 N6  N6  N 0 1 N N N -23.067 40.225 49.823 9.325   -4.171 0.660  TYR 6 N    polymer     1 1 34  ? ? ? 
PRD_000813 C22 C22 C 0 1 N N S -23.008 39.500 48.544 10.624  -4.188 -0.046 TYR 6 CA   polymer     1 1 35  ? ? ? 
PRD_000813 C23 C23 C 0 1 N N N -21.998 38.371 48.685 11.314  -5.507 0.189  TYR 6 C    polymer     1 1 36  ? ? ? 
PRD_000813 O8  O8  O 0 1 N N N -21.026 38.586 49.436 10.993  -6.198 1.127  TYR 6 O    polymer     1 1 37  ? ? ? 
PRD_000813 C24 C24 C 0 1 N N N -22.572 40.447 47.424 11.495  -3.054 0.501  TYR 6 CB   polymer     1 1 38  ? ? ? 
PRD_000813 C25 C25 C 0 1 Y N N -23.552 41.615 47.213 11.130  -1.753 -0.158 TYR 6 CG   polymer     1 1 39  ? ? ? 
PRD_000813 C26 C26 C 0 1 Y N N -24.693 41.743 48.007 9.832   -1.291 -0.110 TYR 6 CD1  polymer     1 1 40  ? ? ? 
PRD_000813 C27 C27 C 0 1 Y N N -23.314 42.568 46.217 12.099  -1.012 -0.809 TYR 6 CD2  polymer     1 1 41  ? ? ? 
PRD_000813 C28 C28 C 0 1 Y N N -25.595 42.791 47.835 9.478   -0.085 -0.724 TYR 6 CE1  polymer     1 1 42  ? ? ? 
PRD_000813 C29 C29 C 0 1 Y N N -24.205 43.639 46.032 11.761  0.166  -1.446 TYR 6 CE2  polymer     1 1 43  ? ? ? 
PRD_000813 C30 C30 C 0 1 Y N N -25.338 43.754 46.844 10.446  0.617  -1.436 TYR 6 CZ   polymer     1 1 44  ? ? ? 
PRD_000813 O9  O9  O 0 1 N N N -26.192 44.792 46.639 10.136  1.714  -2.174 TYR 6 OH   polymer     1 1 45  ? ? ? 
PRD_000813 O10 O10 O 0 1 N Y N -22.206 37.313 48.053 12.284  -5.915 -0.644 TYR 6 OXT  polymer     1 1 46  ? ? ? 
PRD_000813 C31 C31 C 0 1 N N N -30.040 46.836 61.992 -8.206  0.614  0.107  02U 7 C    non-polymer 2 2 47  ? ? ? 
PRD_000813 O11 O11 O 0 1 N N N -30.405 45.753 62.464 -8.414  -0.214 0.968  02U 7 O    non-polymer 2 2 48  ? ? ? 
PRD_000813 C32 C32 C 0 1 N N N -30.485 48.140 62.686 -9.320  1.041  -0.813 02U 7 CH3  non-polymer 2 2 49  ? ? ? 
PRD_000813 C33 C33 C 0 1 N N N ?       ?      ?      -10.600 0.284  -0.449 02U 7 C1   non-polymer 2 2 50  ? ? ? 
PRD_000813 C34 C34 C 0 1 N N N ?       ?      ?      -11.731 0.718  -1.383 02U 7 C2   non-polymer 2 2 51  ? ? ? 
PRD_000813 C35 C35 C 0 1 N N N ?       ?      ?      -13.011 -0.038 -1.020 02U 7 C3   non-polymer 2 2 52  ? ? ? 
PRD_000813 C36 C36 C 0 1 N N N ?       ?      ?      -14.142 0.395  -1.954 02U 7 C4   non-polymer 2 2 53  ? ? ? 
PRD_000813 C37 C37 C 0 1 N N N ?       ?      ?      -15.422 -0.361 -1.591 02U 7 C5   non-polymer 2 2 54  ? ? ? 
PRD_000813 C38 C38 C 0 1 N N N ?       ?      ?      -16.553 0.072  -2.525 02U 7 C6   non-polymer 2 2 55  ? ? ? 
PRD_000813 C39 C39 C 0 1 N N N ?       ?      ?      -17.813 -0.673 -2.167 02U 7 C7   non-polymer 2 2 56  ? ? ? 
PRD_000813 C40 C40 C 0 1 N N N ?       ?      ?      -18.910 -0.011 -1.893 02U 7 C8   non-polymer 2 2 57  ? ? ? 
PRD_000813 C41 C41 C 0 1 N N N ?       ?      ?      -20.170 -0.756 -1.536 02U 7 C9   non-polymer 2 2 58  ? ? ? 
PRD_000813 C42 C42 C 0 1 N N N ?       ?      ?      -20.693 -0.257 -0.187 02U 7 C10  non-polymer 2 2 59  ? ? ? 
PRD_000813 C43 C43 C 0 1 N N N ?       ?      ?      -21.972 -1.013 0.176  02U 7 C11  non-polymer 2 2 60  ? ? ? 
PRD_000813 C44 C44 C 0 1 N N N ?       ?      ?      -22.494 -0.514 1.525  02U 7 C12  non-polymer 2 2 61  ? ? ? 
PRD_000813 C45 C45 C 0 1 N N N ?       ?      ?      -22.913 0.952  1.398  02U 7 C13  non-polymer 2 2 62  ? ? ? 
PRD_000813 C46 C46 C 0 1 N N N ?       ?      ?      -23.701 -1.354 1.947  02U 7 C14  non-polymer 2 2 63  ? ? ? 
PRD_000813 C47 C47 C 0 1 N N N ?       ?      ?      -24.146 -0.938 3.351  02U 7 C15  non-polymer 2 2 64  ? ? ? 
PRD_000813 C48 C48 C 0 1 N N R -29.264 42.389 46.355 9.092   3.088  0.598  RAM 8 C1   non-polymer 3 3 65  ? ? ? 
PRD_000813 C49 C49 C 0 1 N N R -29.956 42.882 45.083 10.312  3.977  0.344  RAM 8 C2   non-polymer 3 3 66  ? ? ? 
PRD_000813 C50 C50 C 0 1 N N R -28.919 43.081 43.971 9.863   5.250  -0.381 RAM 8 C3   non-polymer 3 3 67  ? ? ? 
PRD_000813 C51 C51 C 0 1 N N R -28.008 41.858 43.822 8.795   5.955  0.461  RAM 8 C4   non-polymer 3 3 68  ? ? ? 
PRD_000813 C52 C52 C 0 1 N N S -27.433 41.432 45.174 7.634   4.989  0.711  RAM 8 C5   non-polymer 3 3 69  ? ? ? 
PRD_000813 C53 C53 C 0 1 N N N -26.601 40.158 45.011 6.590   5.665  1.602  RAM 8 C6   non-polymer 3 3 70  ? ? ? 
PRD_000813 O12 O12 O 0 1 N Y N -28.343 43.297 46.970 8.519   2.697  -0.651 RAM 8 O1   non-polymer 3 3 71  ? ? ? 
PRD_000813 O13 O13 O 0 1 N N N -30.923 41.913 44.663 10.917  4.326  1.591  RAM 8 O2   non-polymer 3 3 72  ? ? ? 
PRD_000813 O14 O14 O 0 1 N N N -29.590 43.301 42.728 10.984  6.120  -0.557 RAM 8 O3   non-polymer 3 3 73  ? ? ? 
PRD_000813 O15 O15 O 0 1 N N N -26.938 42.186 42.931 8.317   7.105  -0.238 RAM 8 O4   non-polymer 3 3 74  ? ? ? 
PRD_000813 O16 O16 O 0 1 N N N -28.505 41.199 46.100 8.125   3.813  1.359  RAM 8 O5   non-polymer 3 3 75  ? ? ? 
PRD_000813 H1  H1  H 0 1 N N N -28.514 44.963 60.902 -6.239  -0.080 1.501  DSE 1 HA   polymer     1 1 76  ? ? ? 
PRD_000813 H2  H2  H 0 1 N N N -27.601 45.223 58.455 -6.315  2.233  2.358  DSE 1 HB2  polymer     1 1 77  ? ? ? 
PRD_000813 H3  H3  H 0 1 N N N -27.790 46.989 58.723 -4.645  1.620  2.384  DSE 1 HB3  polymer     1 1 78  ? ? ? 
PRD_000813 H4  H4  H 0 1 N N N -29.362 49.067 61.159 -6.501  1.641  -2.011 DSE 1 HN1  polymer     1 1 79  ? ? ? 
PRD_000813 H5  H5  H 0 1 N N N -27.819 48.465 60.463 -7.607  2.774  -1.198 DSE 1 HN2  polymer     1 1 80  ? ? ? 
PRD_000813 H6  H6  H 0 1 N N N -29.303 48.512 59.451 -5.876  2.769  -0.784 DSE 1 HN3  polymer     1 1 81  ? ? ? 
PRD_000813 H7  H7  H 0 1 N N N -25.688 46.211 59.320 -4.781  3.791  1.397  DSE 1 HG   polymer     1 1 82  ? ? ? 
PRD_000813 H8  H8  H 0 1 N N N -29.152 43.429 59.282 -3.549  -0.170 1.631  DAL 2 H    polymer     1 1 83  ? ? ? 
PRD_000813 H9  H9  H 0 1 N N N -31.883 43.910 58.206 -2.383  -0.009 -1.042 DAL 2 HA   polymer     1 1 84  ? ? ? 
PRD_000813 H10 H10 H 0 1 N N N -31.763 41.490 57.639 -2.708  -2.679 0.400  DAL 2 HB1  polymer     1 1 85  ? ? ? 
PRD_000813 H11 H11 H 0 1 N N N -30.036 41.452 58.132 -3.553  -2.194 -1.089 DAL 2 HB2  polymer     1 1 86  ? ? ? 
PRD_000813 H12 H12 H 0 1 N N N -31.314 41.758 59.357 -1.787  -2.415 -1.100 DAL 2 HB3  polymer     1 1 87  ? ? ? 
PRD_000813 H13 H13 H 0 1 N N N -28.514 44.481 57.395 0.039   -1.159 -0.764 GLY 3 H    polymer     1 1 88  ? ? ? 
PRD_000813 H14 H14 H 0 1 N N N -29.026 45.227 54.643 1.361   0.399  1.185  GLY 3 HA2  polymer     1 1 89  ? ? ? 
PRD_000813 H15 H15 H 0 1 N N N -27.458 45.300 55.516 1.158   -1.249 1.827  GLY 3 HA3  polymer     1 1 90  ? ? ? 
PRD_000813 H16 H16 H 0 1 N N N -28.054 45.626 53.542 3.789   -1.386 2.687  02V 4 H17  polymer     1 1 91  ? ? ? 
PRD_000813 H17 H17 H 0 0 N N N -26.734 45.306 52.366 4.839   -0.098 2.050  02V 4 H17A polymer     1 1 92  ? ? ? 
PRD_000813 H18 H18 H 0 0 N N N -28.439 44.956 51.921 3.089   0.181  2.213  02V 4 H17B polymer     1 1 93  ? ? ? 
PRD_000813 H19 H19 H 0 1 N N N -27.638 41.524 52.808 4.452   -1.869 -1.146 02V 4 HA   polymer     1 1 94  ? ? ? 
PRD_000813 H20 H20 H 0 1 N N N -25.412 42.460 50.375 7.431   -1.709 -0.489 02V 4 H20  polymer     1 1 95  ? ? ? 
PRD_000813 H21 H21 H 0 1 N N N -29.569 42.930 51.311 4.295   1.176  -0.372 02V 4 H21  polymer     1 1 96  ? ? ? 
PRD_000813 H22 H22 H 0 0 N N N -30.210 43.464 47.925 5.709   3.646  0.264  02V 4 HO81 polymer     1 1 97  ? ? ? 
PRD_000813 H23 H23 H 0 1 N N N -25.930 40.330 51.926 5.928   -3.722 -1.151 ALA 5 H    polymer     1 1 98  ? ? ? 
PRD_000813 H24 H24 H 0 1 N N N -23.153 41.434 52.007 6.955   -4.279 1.621  ALA 5 HA   polymer     1 1 99  ? ? ? 
PRD_000813 H25 H25 H 0 1 N N N -22.349 39.433 53.218 6.186   -6.320 -0.515 ALA 5 HB1  polymer     1 1 100 ? ? ? 
PRD_000813 H26 H26 H 0 1 N N N -23.530 40.328 54.233 6.847   -6.695 1.094  ALA 5 HB2  polymer     1 1 101 ? ? ? 
PRD_000813 H27 H27 H 0 1 N N N -24.033 38.830 53.377 5.237   -5.951 0.945  ALA 5 HB3  polymer     1 1 102 ? ? ? 
PRD_000813 H28 H28 H 0 1 N N N -22.583 41.094 49.926 9.240   -3.836 1.569  TYR 6 H    polymer     1 1 103 ? ? ? 
PRD_000813 H29 H29 H 0 1 N N N -23.995 39.080 48.301 10.465  -4.043 -1.114 TYR 6 HA   polymer     1 1 104 ? ? ? 
PRD_000813 H30 H30 H 0 1 N N N -21.584 40.859 47.677 11.344  -2.970 1.576  TYR 6 HB2  polymer     1 1 105 ? ? ? 
PRD_000813 H31 H31 H 0 1 N N N -22.501 39.874 46.487 12.543  -3.279 0.299  TYR 6 HB3  polymer     1 1 106 ? ? ? 
PRD_000813 H32 H32 H 0 1 N N N -24.882 41.009 48.776 9.078   -1.859 0.417  TYR 6 HD1  polymer     1 1 107 ? ? ? 
PRD_000813 H33 H33 H 0 1 N N N -22.441 42.480 45.587 13.123  -1.355 -0.818 TYR 6 HD2  polymer     1 1 108 ? ? ? 
PRD_000813 H34 H34 H 0 1 N N N -24.015 44.373 45.263 12.519  0.744  -1.953 TYR 6 HE2  polymer     1 1 109 ? ? ? 
PRD_000813 H35 H35 H 0 1 N N N -25.863 45.339 45.936 10.281  2.552  -1.713 TYR 6 HH   polymer     1 1 110 ? ? ? 
PRD_000813 H36 H36 H 0 1 N Y N -21.508 36.694 48.232 12.697  -6.768 -0.453 TYR 6 HXT  polymer     1 1 111 ? ? ? 
PRD_000813 H37 H37 H 0 1 N N N -31.528 48.482 62.756 -9.489  2.112  -0.706 02U 7 H1   non-polymer 2 2 112 ? ? ? 
PRD_000813 H38 H38 H 0 1 N N N -29.863 48.715 63.388 -9.046  0.817  -1.844 02U 7 H2   non-polymer 2 2 113 ? ? ? 
PRD_000813 H39 H39 H 0 1 N N N ?       ?      ?      -10.431 -0.787 -0.556 02U 7 H3   non-polymer 2 2 114 ? ? ? 
PRD_000813 H40 H40 H 0 1 N N N ?       ?      ?      -10.874 0.508  0.581  02U 7 H4   non-polymer 2 2 115 ? ? ? 
PRD_000813 H41 H41 H 0 1 N N N ?       ?      ?      -11.900 1.790  -1.277 02U 7 H5   non-polymer 2 2 116 ? ? ? 
PRD_000813 H42 H42 H 0 1 N N N ?       ?      ?      -11.457 0.494  -2.414 02U 7 H6   non-polymer 2 2 117 ? ? ? 
PRD_000813 H43 H43 H 0 1 N N N ?       ?      ?      -12.842 -1.110 -1.127 02U 7 H7   non-polymer 2 2 118 ? ? ? 
PRD_000813 H44 H44 H 0 1 N N N ?       ?      ?      -13.285 0.185  0.011  02U 7 H8   non-polymer 2 2 119 ? ? ? 
PRD_000813 H45 H45 H 0 1 N N N ?       ?      ?      -14.311 1.467  -1.847 02U 7 H9   non-polymer 2 2 120 ? ? ? 
PRD_000813 H46 H46 H 0 1 N N N ?       ?      ?      -13.868 0.172  -2.985 02U 7 H10  non-polymer 2 2 121 ? ? ? 
PRD_000813 H47 H47 H 0 1 N N N ?       ?      ?      -15.253 -1.433 -1.698 02U 7 H11  non-polymer 2 2 122 ? ? ? 
PRD_000813 H48 H48 H 0 1 N N N ?       ?      ?      -15.696 -0.138 -0.560 02U 7 H12  non-polymer 2 2 123 ? ? ? 
PRD_000813 H49 H49 H 0 1 N N N ?       ?      ?      -16.722 1.144  -2.418 02U 7 H13  non-polymer 2 2 124 ? ? ? 
PRD_000813 H50 H50 H 0 1 N N N ?       ?      ?      -16.279 -0.151 -3.556 02U 7 H14  non-polymer 2 2 125 ? ? ? 
PRD_000813 H51 H51 H 0 1 N N N ?       ?      ?      -17.812 -1.752 -2.136 02U 7 H15  non-polymer 2 2 126 ? ? ? 
PRD_000813 H52 H52 H 0 1 N N N ?       ?      ?      -18.912 1.068  -1.924 02U 7 H16  non-polymer 2 2 127 ? ? ? 
PRD_000813 H53 H53 H 0 1 N N N ?       ?      ?      -20.924 -0.585 -2.303 02U 7 H17  non-polymer 2 2 128 ? ? ? 
PRD_000813 H54 H54 H 0 1 N N N ?       ?      ?      -19.955 -1.823 -1.469 02U 7 H18  non-polymer 2 2 129 ? ? ? 
PRD_000813 H55 H55 H 0 1 N N N ?       ?      ?      -19.938 -0.428 0.581  02U 7 H19  non-polymer 2 2 130 ? ? ? 
PRD_000813 H56 H56 H 0 1 N N N ?       ?      ?      -20.908 0.810  -0.253 02U 7 H20  non-polymer 2 2 131 ? ? ? 
PRD_000813 H57 H57 H 0 1 N N N ?       ?      ?      -22.726 -0.842 -0.592 02U 7 H21  non-polymer 2 2 132 ? ? ? 
PRD_000813 H58 H58 H 0 1 N N N ?       ?      ?      -21.757 -2.080 0.242  02U 7 H22  non-polymer 2 2 133 ? ? ? 
PRD_000813 H59 H59 H 0 1 N N N ?       ?      ?      -21.708 -0.604 2.275  02U 7 H23  non-polymer 2 2 134 ? ? ? 
PRD_000813 H60 H60 H 0 1 N N N ?       ?      ?      -23.699 1.042  0.648  02U 7 H24  non-polymer 2 2 135 ? ? ? 
PRD_000813 H61 H61 H 0 1 N N N ?       ?      ?      -23.285 1.308  2.359  02U 7 H25  non-polymer 2 2 136 ? ? ? 
PRD_000813 H62 H62 H 0 1 N N N ?       ?      ?      -22.054 1.551  1.097  02U 7 H26  non-polymer 2 2 137 ? ? ? 
PRD_000813 H63 H63 H 0 1 N N N ?       ?      ?      -24.519 -1.195 1.244  02U 7 H27  non-polymer 2 2 138 ? ? ? 
PRD_000813 H64 H64 H 0 1 N N N ?       ?      ?      -23.426 -2.409 1.952  02U 7 H28  non-polymer 2 2 139 ? ? ? 
PRD_000813 H65 H65 H 0 1 N N N ?       ?      ?      -25.006 -1.536 3.652  02U 7 H29  non-polymer 2 2 140 ? ? ? 
PRD_000813 H66 H66 H 0 1 N N N ?       ?      ?      -23.329 -1.097 4.054  02U 7 H30  non-polymer 2 2 141 ? ? ? 
PRD_000813 H67 H67 H 0 1 N N N ?       ?      ?      -24.422 0.117  3.346  02U 7 H31  non-polymer 2 2 142 ? ? ? 
PRD_000813 H68 H68 H 0 1 N N N -30.053 42.148 47.083 9.399   2.200  1.151  RAM 8 H1   non-polymer 3 3 143 ? ? ? 
PRD_000813 H69 H69 H 0 1 N N N -30.445 43.845 45.292 11.032  3.441  -0.274 RAM 8 H2   non-polymer 3 3 144 ? ? ? 
PRD_000813 H70 H70 H 0 1 N N N -28.298 43.953 44.223 9.447   4.989  -1.353 RAM 8 H3   non-polymer 3 3 145 ? ? ? 
PRD_000813 H71 H71 H 0 1 N N N -28.599 41.026 43.412 9.226   6.260  1.415  RAM 8 H4   non-polymer 3 3 146 ? ? ? 
PRD_000813 H72 H72 H 0 1 N N N -26.780 42.234 45.549 7.178   4.715  -0.241 RAM 8 H5   non-polymer 3 3 147 ? ? ? 
PRD_000813 H73 H73 H 0 1 N N N -26.192 39.859 45.987 6.149   6.507  1.069  RAM 8 H61  non-polymer 3 3 148 ? ? ? 
PRD_000813 H74 H74 H 0 1 N N N -27.238 39.352 44.618 5.810   4.947  1.856  RAM 8 H62  non-polymer 3 3 149 ? ? ? 
PRD_000813 H75 H75 H 0 1 N N N -25.775 40.347 44.310 7.068   6.021  2.515  RAM 8 H63  non-polymer 3 3 150 ? ? ? 
PRD_000813 H76 H76 H 0 1 N N N -31.354 42.217 43.873 11.221  3.566  2.106  RAM 8 HO2  non-polymer 3 3 151 ? ? ? 
PRD_000813 H77 H77 H 0 1 N N N -28.948 43.424 42.039 11.703  5.735  -1.076 RAM 8 HO3  non-polymer 3 3 152 ? ? ? 
PRD_000813 H78 H78 H 0 1 N N N -26.366 41.434 42.831 7.699   7.647  0.271  RAM 8 HO4  non-polymer 3 3 153 ? ? ? 
# 
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_000813 N1  C1  SING N N 1   
PRD_000813 N1  C4  SING N N 2   
PRD_000813 C1  C2  SING N N 3   
PRD_000813 C1  C3  SING N N 4   
PRD_000813 C1  H1  SING N N 5   
PRD_000813 C2  O1  DOUB N N 6   
PRD_000813 C3  O2  SING N N 7   
PRD_000813 C3  H2  SING N N 8   
PRD_000813 C3  H3  SING N N 9   
PRD_000813 C4  H4  SING N N 10  
PRD_000813 C4  H5  SING N N 11  
PRD_000813 C4  H6  SING N N 12  
PRD_000813 O2  H7  SING N N 13  
PRD_000813 N2  C5  SING N N 14  
PRD_000813 N2  H8  SING N N 15  
PRD_000813 C5  C6  SING N N 16  
PRD_000813 C5  C7  SING N N 17  
PRD_000813 C5  H9  SING N N 18  
PRD_000813 C6  H10 SING N N 19  
PRD_000813 C6  H11 SING N N 20  
PRD_000813 C6  H12 SING N N 21  
PRD_000813 C7  O3  DOUB N N 22  
PRD_000813 N3  C8  SING N N 23  
PRD_000813 N3  H13 SING N N 24  
PRD_000813 C8  C9  SING N N 25  
PRD_000813 C8  H14 SING N N 26  
PRD_000813 C8  H15 SING N N 27  
PRD_000813 C9  O4  DOUB N N 28  
PRD_000813 N4  C10 SING N N 29  
PRD_000813 N4  C11 SING N N 30  
PRD_000813 C11 C12 SING N N 31  
PRD_000813 C11 C18 SING N N 32  
PRD_000813 C12 C13 DOUB Y N 33  
PRD_000813 C12 C14 SING Y N 34  
PRD_000813 C13 C15 SING Y N 35  
PRD_000813 C14 C16 DOUB Y N 36  
PRD_000813 C15 C17 DOUB Y N 37  
PRD_000813 C16 C17 SING Y N 38  
PRD_000813 C16 O6  SING N N 39  
PRD_000813 C18 O5  DOUB N N 40  
PRD_000813 C10 H16 SING N N 41  
PRD_000813 C10 H17 SING N N 42  
PRD_000813 C10 H18 SING N N 43  
PRD_000813 C11 H19 SING N N 44  
PRD_000813 C13 H20 SING N N 45  
PRD_000813 C14 H21 SING N N 46  
PRD_000813 O6  H22 SING N N 47  
PRD_000813 N5  C19 SING N N 48  
PRD_000813 N5  H23 SING N N 49  
PRD_000813 C19 C20 SING N N 50  
PRD_000813 C19 C21 SING N N 51  
PRD_000813 C19 H24 SING N N 52  
PRD_000813 C20 O7  DOUB N N 53  
PRD_000813 C21 H25 SING N N 54  
PRD_000813 C21 H26 SING N N 55  
PRD_000813 C21 H27 SING N N 56  
PRD_000813 N6  C22 SING N N 57  
PRD_000813 N6  H28 SING N N 58  
PRD_000813 C22 C23 SING N N 59  
PRD_000813 C22 C24 SING N N 60  
PRD_000813 C22 H29 SING N N 61  
PRD_000813 C23 O8  DOUB N N 62  
PRD_000813 C23 O10 SING N N 63  
PRD_000813 C24 C25 SING N N 64  
PRD_000813 C24 H30 SING N N 65  
PRD_000813 C24 H31 SING N N 66  
PRD_000813 C25 C26 DOUB Y N 67  
PRD_000813 C25 C27 SING Y N 68  
PRD_000813 C26 C28 SING Y N 69  
PRD_000813 C26 H32 SING N N 70  
PRD_000813 C27 C29 DOUB Y N 71  
PRD_000813 C27 H33 SING N N 72  
PRD_000813 C28 C30 DOUB Y N 73  
PRD_000813 C29 C30 SING Y N 74  
PRD_000813 C29 H34 SING N N 75  
PRD_000813 C30 O9  SING N N 76  
PRD_000813 O9  H35 SING N N 77  
PRD_000813 O10 H36 SING N N 78  
PRD_000813 C31 O11 DOUB N N 79  
PRD_000813 C31 C32 SING N N 80  
PRD_000813 C32 H37 SING N N 81  
PRD_000813 C32 H38 SING N N 82  
PRD_000813 C32 C33 SING N N 83  
PRD_000813 C33 C34 SING N N 84  
PRD_000813 C34 C35 SING N N 85  
PRD_000813 C35 C36 SING N N 86  
PRD_000813 C36 C37 SING N N 87  
PRD_000813 C37 C38 SING N N 88  
PRD_000813 C38 C39 SING N N 89  
PRD_000813 C39 C40 DOUB N N 90  
PRD_000813 C40 C41 SING N N 91  
PRD_000813 C41 C42 SING N N 92  
PRD_000813 C42 C43 SING N N 93  
PRD_000813 C43 C44 SING N N 94  
PRD_000813 C44 C45 SING N N 95  
PRD_000813 C44 C46 SING N N 96  
PRD_000813 C46 C47 SING N N 97  
PRD_000813 C33 H39 SING N N 98  
PRD_000813 C33 H40 SING N N 99  
PRD_000813 C34 H41 SING N N 100 
PRD_000813 C34 H42 SING N N 101 
PRD_000813 C35 H43 SING N N 102 
PRD_000813 C35 H44 SING N N 103 
PRD_000813 C36 H45 SING N N 104 
PRD_000813 C36 H46 SING N N 105 
PRD_000813 C37 H47 SING N N 106 
PRD_000813 C37 H48 SING N N 107 
PRD_000813 C38 H49 SING N N 108 
PRD_000813 C38 H50 SING N N 109 
PRD_000813 C39 H51 SING N N 110 
PRD_000813 C40 H52 SING N N 111 
PRD_000813 C41 H53 SING N N 112 
PRD_000813 C41 H54 SING N N 113 
PRD_000813 C42 H55 SING N N 114 
PRD_000813 C42 H56 SING N N 115 
PRD_000813 C43 H57 SING N N 116 
PRD_000813 C43 H58 SING N N 117 
PRD_000813 C44 H59 SING N N 118 
PRD_000813 C45 H60 SING N N 119 
PRD_000813 C45 H61 SING N N 120 
PRD_000813 C45 H62 SING N N 121 
PRD_000813 C46 H63 SING N N 122 
PRD_000813 C46 H64 SING N N 123 
PRD_000813 C47 H65 SING N N 124 
PRD_000813 C47 H66 SING N N 125 
PRD_000813 C47 H67 SING N N 126 
PRD_000813 C48 C49 SING N N 127 
PRD_000813 C48 O12 SING N N 128 
PRD_000813 C48 O16 SING N N 129 
PRD_000813 C48 H68 SING N N 130 
PRD_000813 C49 C50 SING N N 131 
PRD_000813 C49 O13 SING N N 132 
PRD_000813 C49 H69 SING N N 133 
PRD_000813 C50 C51 SING N N 134 
PRD_000813 C50 O14 SING N N 135 
PRD_000813 C50 H70 SING N N 136 
PRD_000813 C51 C52 SING N N 137 
PRD_000813 C51 O15 SING N N 138 
PRD_000813 C51 H71 SING N N 139 
PRD_000813 C52 C53 SING N N 140 
PRD_000813 C52 O16 SING N N 141 
PRD_000813 C52 H72 SING N N 142 
PRD_000813 C53 H73 SING N N 143 
PRD_000813 C53 H74 SING N N 144 
PRD_000813 C53 H75 SING N N 145 
PRD_000813 O13 H76 SING N N 146 
PRD_000813 O14 H77 SING N N 147 
PRD_000813 O15 H78 SING N N 148 
PRD_000813 N1  C31 SING N N 149 
PRD_000813 C2  N2  SING N N 150 
PRD_000813 C7  N3  SING N N 151 
PRD_000813 C9  N4  SING N N 152 
PRD_000813 C15 C28 SING N N 153 
PRD_000813 C17 O12 SING N N 154 
PRD_000813 C18 N5  SING N N 155 
PRD_000813 C20 N6  SING N N 156 
# 
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_000813 SMILES           ACDLabs              12.01 "O=C(N(C)C(C(=O)NC(C(=O)NCC(=O)N(C)C3C(=O)NC(C(=O)NC(C(=O)O)Cc4ccc(O)c(c2c(OC1OC(C(O)C(O)C1O)C)c(O)cc3c2)c4)C)C)CO)CCCCCCC/C=C/CCCC(C)CC"                                                                                                                                                                                                                                                                                                        
PRD_000813 InChI            InChI                1.03  "InChI=1S/C53H78N6O16/c1-8-29(2)19-17-15-13-11-9-10-12-14-16-18-20-41(63)58(6)38(28-60)50(70)55-30(3)48(68)54-27-42(64)59(7)43-34-25-36(47(40(62)26-34)75-53-46(67)45(66)44(65)32(5)74-53)35-23-33(21-22-39(35)61)24-37(52(72)73)57-49(69)31(4)56-51(43)71/h11,13,21-23,25-26,29-32,37-38,43-46,53,60-62,65-67H,8-10,12,14-20,24,27-28H2,1-7H3,(H,54,68)(H,55,70)(H,56,71)(H,57,69)(H,72,73)/t29?,30-,31+,32+,37+,38-,43+,44+,45-,46-,53+/m1/s1" 
PRD_000813 InChIKey         InChI                1.03  FYHGGCSIFHBXQR-ZWUAQBGXSA-N                                                                                                                                                                                                                                                                                                                                                                                                                      
PRD_000813 SMILES_CANONICAL CACTVS               3.370 "CCC(C)CCCC=CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)c(c2)c3cc1cc(O)c3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O"                                                                                                                                                                                                                                                              
PRD_000813 SMILES           CACTVS               3.370 "CCC(C)CCCC=CCCCCCCCC(=O)N(C)[CH](CO)C(=O)N[CH](C)C(=O)NCC(=O)N(C)[CH]1C(=O)N[CH](C)C(=O)N[CH](Cc2ccc(O)c(c2)c3cc1cc(O)c3O[CH]4O[CH](C)[CH](O)[CH](O)[CH]4O)C(O)=O"                                                                                                                                                                                                                                                                              
PRD_000813 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(C)CCCC=CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1c2cc(c(c(c2)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)-c4cc(ccc4O)C[C@H](NC(=O)[C@@H](NC1=O)C)C(=O)O"                                                                                                                                                                                                                                                             
PRD_000813 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)CCCC=CCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1c2cc(c(c(c2)O)OC3C(C(C(C(O3)C)O)O)O)-c4cc(ccc4O)CC(NC(=O)C(NC1=O)C)C(=O)O"                                                                                                                                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000813 
_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-methyl-N-(14-methylhexadec-9-enoyl)-D-seryl-D-alanyl-N-[(7S,10S,13S)-13-carboxy-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-4,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaen-7-yl]-N-methylglycinamide" 
# 
