data_PRDCC_001158
# 
_chem_comp.id                                    PRD_001158 
_chem_comp.name                                  "Teicoplanin pseudoaglycone" 
_chem_comp.formula                               "C78 H79 Cl2 N9 O32" 
_chem_comp.formula_weight                        1725.409 
_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_001158 N1  N1  N  0 1 N N N 21.016 -31.854 12.654 -8.629  3.062   -3.927 GHP 1  N    polymer     1 1 1   ? ? ? 
PRD_001158 C1  C1  C  0 1 N N R 21.946 -32.717 11.865 -8.205  1.705   -3.556 GHP 1  CA   polymer     1 1 2   ? ? ? 
PRD_001158 C2  C2  C  0 1 N N N 22.875 -31.856 11.046 -6.707  1.669   -3.452 GHP 1  C    polymer     1 1 3   ? ? ? 
PRD_001158 O1  O1  O  0 1 N N N 23.227 -30.746 11.449 -6.071  2.675   -3.684 GHP 1  O    polymer     1 1 4   ? ? ? 
PRD_001158 C3  C3  C  0 1 Y N N 22.692 -33.638 12.760 -8.843  1.326   -2.247 GHP 1  C1   polymer     1 1 5   ? ? ? 
PRD_001158 C4  C4  C  0 1 Y N N 23.241 -33.177 13.964 -8.085  1.212   -1.099 GHP 1  C2   polymer     1 1 6   ? ? ? 
PRD_001158 C5  C5  C  0 1 Y N N 23.954 -34.049 14.798 -8.676  0.853   0.101  GHP 1  C3   polymer     1 1 7   ? ? ? 
PRD_001158 C6  C6  C  0 1 Y N N 24.082 -35.394 14.427 -10.054 0.625   0.142  GHP 1  C4   polymer     1 1 8   ? ? ? 
PRD_001158 O2  O2  O  0 1 N N N 24.762 -36.259 15.232 -10.651 0.282   1.316  GHP 1  O4   polymer     1 1 9   ? ? ? 
PRD_001158 C7  C7  C  0 1 Y N N 23.528 -35.858 13.227 -10.810 0.744   -1.010 GHP 1  C5   polymer     1 1 10  ? ? ? 
PRD_001158 C8  C8  C  0 1 Y N N 22.830 -34.982 12.394 -10.207 1.092   -2.204 GHP 1  C6   polymer     1 1 11  ? ? ? 
PRD_001158 O3  O3  O  0 1 N N N 25.668 -37.240 6.359  -3.592  -3.783  1.295  3MY 2  OBD  polymer     1 1 12  ? ? ? 
PRD_001158 C9  C9  C  0 1 Y N N 25.194 -35.982 6.609  -3.791  -3.192  0.070  3MY 2  CZ   polymer     1 1 13  ? ? ? 
PRD_001158 C10 C10 C  0 1 Y N N 25.855 -34.783 6.011  -5.047  -2.870  -0.408 3MY 2  CE2  polymer     1 1 14  ? ? ? 
PRD_001158 C11 C11 C  0 1 Y N N 25.355 -33.519 6.308  -5.161  -2.186  -1.607 3MY 2  CD2  polymer     1 1 15  ? ? ? 
PRD_001158 CL1 CL1 CL 0 0 N N N 27.271 -34.934 4.917  -6.468  -3.323  0.482  3MY 2  CL   polymer     1 1 16  ? ? ? 
PRD_001158 C12 C12 C  0 1 Y N N 24.096 -35.810 7.454  -2.667  -2.946  -0.716 3MY 2  CE1  polymer     1 1 17  ? ? ? 
PRD_001158 C13 C13 C  0 1 Y N N 23.640 -34.522 7.718  -2.785  -2.253  -1.903 3MY 2  CD1  polymer     1 1 18  ? ? ? 
PRD_001158 C14 C14 C  0 1 Y N N 24.255 -33.396 7.154  -4.033  -1.823  -2.322 3MY 2  CG   polymer     1 1 19  ? ? ? 
PRD_001158 C15 C15 C  0 1 N N N 23.739 -32.014 7.479  -4.147  -0.901  -3.505 3MY 2  CB   polymer     1 1 20  ? ? ? 
PRD_001158 C16 C16 C  0 1 N N R 24.120 -31.641 8.927  -4.595  0.490   -3.048 3MY 2  CA   polymer     1 1 21  ? ? ? 
PRD_001158 C17 C17 C  0 1 N N N 25.601 -31.817 9.233  -4.156  0.801   -1.648 3MY 2  C    polymer     1 1 22  ? ? ? 
PRD_001158 O4  O4  O  0 1 N N N 26.442 -31.103 8.675  -4.028  -0.086  -0.834 3MY 2  O    polymer     1 1 23  ? ? ? 
PRD_001158 N2  N2  N  0 1 N N N 23.268 -32.370 9.880  -6.059  0.543   -3.111 3MY 2  N    polymer     1 1 24  ? ? ? 
PRD_001158 N3  N3  N  0 1 N N N 25.930 -32.773 10.106 -3.908  2.053   -1.221 3FG 3  N    polymer     1 1 25  ? ? ? 
PRD_001158 O5  O5  O  0 1 N N N 29.145 -30.856 14.702 -6.059  4.203   3.832  3FG 3  OD1  polymer     1 1 26  ? ? ? 
PRD_001158 C18 C18 C  0 1 Y N N 28.193 -31.628 14.115 -5.957  3.293   2.826  3FG 3  CD1  polymer     1 1 27  ? ? ? 
PRD_001158 C19 C19 C  0 1 Y N N 28.241 -31.850 12.737 -4.786  3.207   2.085  3FG 3  CG1  polymer     1 1 28  ? ? ? 
PRD_001158 C20 C20 C  0 1 Y N N 27.177 -32.190 14.892 -7.026  2.458   2.543  3FG 3  CZ   polymer     1 1 29  ? ? ? 
PRD_001158 C21 C21 C  0 1 Y N N 26.199 -32.983 14.284 -6.914  1.523   1.523  3FG 3  CD2  polymer     1 1 30  ? ? ? 
PRD_001158 O6  O6  O  0 1 N Y N 25.181 -33.547 15.012 -7.948  0.698   1.234  3FG 3  OD2  polymer     1 1 31  ? ? ? 
PRD_001158 C22 C22 C  0 1 Y N N 26.257 -33.200 12.905 -5.737  1.439   0.792  3FG 3  CG2  polymer     1 1 32  ? ? ? 
PRD_001158 C23 C23 C  0 1 Y N N 27.269 -32.646 12.122 -4.683  2.295   1.051  3FG 3  CB   polymer     1 1 33  ? ? ? 
PRD_001158 C24 C24 C  0 1 N N S 27.292 -32.895 10.651 -3.466  2.290   0.170  3FG 3  CA   polymer     1 1 34  ? ? ? 
PRD_001158 C25 C25 C  0 1 N N N 27.998 -34.188 10.294 -2.411  1.315   0.535  3FG 3  C    polymer     1 1 35  ? ? ? 
PRD_001158 O7  O7  O  0 1 N N N 29.017 -34.152 9.598  -1.838  0.762   -0.395 3FG 3  O    polymer     1 1 36  ? ? ? 
PRD_001158 N4  N4  N  0 1 N N N 27.486 -35.333 10.758 -1.971  0.967   1.747  GHP 4  N    polymer     1 1 37  ? ? ? 
PRD_001158 C26 C26 C  0 1 N N R 28.187 -36.615 10.537 -0.781  0.152   1.879  GHP 4  CA   polymer     1 1 38  ? ? ? 
PRD_001158 C27 C27 C  0 1 N N N 28.483 -37.405 11.796 0.236   0.686   2.849  GHP 4  C    polymer     1 1 39  ? ? ? 
PRD_001158 O8  O8  O  0 1 N N N 27.590 -37.669 12.601 0.050   0.643   4.044  GHP 4  O    polymer     1 1 40  ? ? ? 
PRD_001158 C28 C28 C  0 1 Y N N 27.625 -37.481 9.438  -1.032  -1.312  2.062  GHP 4  C1   polymer     1 1 41  ? ? ? 
PRD_001158 C29 C29 C  0 1 Y N N 27.017 -36.929 8.311  -2.221  -1.896  1.673  GHP 4  C2   polymer     1 1 42  ? ? ? 
PRD_001158 C30 C30 C  0 1 Y N N 26.521 -37.745 7.275  -2.404  -3.269  1.770  GHP 4  C3   polymer     1 1 43  ? ? ? 
PRD_001158 C31 C31 C  0 1 Y N N 26.670 -39.146 7.353  -1.423  -4.087  2.302  GHP 4  C4   polymer     1 1 44  ? ? ? 
PRD_001158 O9  O9  O  0 1 N N N 26.220 -39.954 6.339  -1.612  -5.430  2.403  GHP 4  O4   polymer     1 1 45  ? ? ? 
PRD_001158 C32 C32 C  0 1 Y N N 27.293 -39.734 8.463  -0.244  -3.493  2.706  GHP 4  C5   polymer     1 1 46  ? ? ? 
PRD_001158 C33 C33 C  0 1 Y N N 27.764 -38.876 9.480  -0.054  -2.122  2.617  GHP 4  C6   polymer     1 1 47  ? ? ? 
PRD_001158 N5  N5  N  0 1 N N N 29.759 -37.767 11.966 1.373   1.215   2.335  GHP 5  N    polymer     1 1 48  ? ? ? 
PRD_001158 C34 C34 C  0 1 N N R 30.176 -38.843 12.888 2.580   1.432   3.118  GHP 5  CA   polymer     1 1 49  ? ? ? 
PRD_001158 C35 C35 C  0 1 N N N 31.090 -39.805 12.131 3.536   0.293   2.897  GHP 5  C    polymer     1 1 50  ? ? ? 
PRD_001158 O10 O10 O  0 1 N N N 31.720 -39.406 11.142 3.827   -0.350  3.883  GHP 5  O    polymer     1 1 51  ? ? ? 
PRD_001158 C36 C36 C  0 1 Y N N 30.887 -38.401 14.124 3.293   2.693   2.687  GHP 5  C1   polymer     1 1 52  ? ? ? 
PRD_001158 C37 C37 C  0 1 Y N N 32.167 -37.842 14.051 3.934   3.464   3.641  GHP 5  C2   polymer     1 1 53  ? ? ? 
PRD_001158 C38 C38 C  0 1 Y N N 32.836 -37.469 15.218 4.605   4.613   3.262  GHP 5  C3   polymer     1 1 54  ? ? ? 
PRD_001158 C39 C39 C  0 1 Y N N 32.234 -37.655 16.464 4.643   4.981   1.927  GHP 5  C4   polymer     1 1 55  ? ? ? 
PRD_001158 O11 O11 O  0 1 N N N 32.917 -37.272 17.580 5.315   6.114   1.569  GHP 5  O4   polymer     1 1 56  ? ? ? 
PRD_001158 C40 C40 C  0 1 Y N N 30.953 -38.226 16.559 4.011   4.218   0.962  GHP 5  C5   polymer     1 1 57  ? ? ? 
PRD_001158 C41 C41 C  0 1 Y N N 30.288 -38.587 15.377 3.312   3.066   1.366  GHP 5  C6   polymer     1 1 58  ? ? ? 
PRD_001158 N6  N6  N  0 1 N N N 31.185 -41.078 12.545 4.067   -0.078  1.791  OMY 6  N    polymer     1 1 59  ? ? ? 
PRD_001158 C42 C42 C  0 1 N N S 30.386 -41.698 13.623 5.336   -0.430  1.234  OMY 6  CA   polymer     1 1 60  ? ? ? 
PRD_001158 O12 O12 O  0 1 N N N 27.232 -41.094 8.410  0.826   -4.242  3.151  OMY 6  OCZ  polymer     1 1 61  ? ? ? 
PRD_001158 C43 C43 C  0 1 Y N N 29.144 -42.020 9.500  1.858   -3.360  1.215  OMY 6  CE2  polymer     1 1 62  ? ? ? 
PRD_001158 C44 C44 C  0 1 Y N N 27.057 -41.628 10.823 3.133   -3.518  3.246  OMY 6  CE1  polymer     1 1 63  ? ? ? 
PRD_001158 C45 C45 C  0 1 Y N N 27.820 -41.588 9.535  1.947   -3.708  2.562  OMY 6  CZ   polymer     1 1 64  ? ? ? 
PRD_001158 C46 C46 C  0 1 Y N N 29.009 -42.536 11.885 4.090   -2.519  1.270  OMY 6  CG   polymer     1 1 65  ? ? ? 
PRD_001158 C47 C47 C  0 1 Y N N 29.722 -42.486 10.674 2.919   -2.753  0.572  OMY 6  CD2  polymer     1 1 66  ? ? ? 
PRD_001158 C48 C48 C  0 1 Y N N 27.689 -42.098 11.969 4.196   -2.914  2.593  OMY 6  CD1  polymer     1 1 67  ? ? ? 
PRD_001158 C49 C49 C  0 1 N N R 29.683 -42.989 13.125 5.260   -1.836  0.602  OMY 6  CB   polymer     1 1 68  ? ? ? 
PRD_001158 CL2 CL2 CL 0 0 N N N 25.346 -41.075 10.886 3.285   -4.005  4.905  OMY 6  CL   polymer     1 1 69  ? ? ? 
PRD_001158 O13 O13 O  0 1 N N N 32.439 -42.175 14.773 6.933   0.418   -0.181 OMY 6  O    polymer     1 1 70  ? ? ? 
PRD_001158 C50 C50 C  0 1 N N N 31.255 -41.822 14.848 5.806   0.573   0.229  OMY 6  C    polymer     1 1 71  ? ? ? 
PRD_001158 O14 O14 O  0 1 N N N 30.603 -44.057 12.868 5.048   -1.742  -0.808 OMY 6  ODE  polymer     1 1 72  ? ? ? 
PRD_001158 N7  N7  N  0 1 N N N 30.653 -41.506 15.989 5.087   1.599   -0.234 3FG 7  N    polymer     1 1 73  ? ? ? 
PRD_001158 O15 O15 O  0 1 N N N 29.339 -36.784 18.093 2.577   6.394   -0.058 3FG 7  OD1  polymer     1 1 74  ? ? ? 
PRD_001158 C51 C51 C  0 1 Y N N 29.509 -38.108 18.387 3.260   5.621   -0.944 3FG 7  CD1  polymer     1 1 75  ? ? ? 
PRD_001158 C52 C52 C  0 1 Y N N 30.366 -38.932 17.629 4.000   4.533   -0.478 3FG 7  CG1  polymer     1 1 76  ? ? ? 
PRD_001158 C53 C53 C  0 1 Y N N 28.799 -38.633 19.470 3.190   5.919   -2.291 3FG 7  CZ   polymer     1 1 77  ? ? ? 
PRD_001158 C54 C54 C  0 1 Y N N 28.926 -39.974 19.819 3.886   5.133   -3.198 3FG 7  CD2  polymer     1 1 78  ? ? ? 
PRD_001158 O16 O16 O  0 1 N Y N 28.228 -40.475 20.876 3.812   5.403   -4.526 3FG 7  OD2  polymer     1 1 79  ? ? ? 
PRD_001158 C55 C55 C  0 1 Y N N 29.769 -40.800 19.080 4.660   4.078   -2.747 3FG 7  CG2  polymer     1 1 80  ? ? ? 
PRD_001158 C56 C56 C  0 1 Y N N 30.498 -40.294 17.996 4.746   3.780   -1.393 3FG 7  CB   polymer     1 1 81  ? ? ? 
PRD_001158 C57 C57 C  0 1 N N S 31.384 -41.213 17.219 5.678   2.677   -0.998 3FG 7  CA   polymer     1 1 82  ? ? ? 
PRD_001158 C58 C58 C  0 1 N N N 31.780 -42.471 17.948 6.811   3.288   -0.220 3FG 7  C    polymer     1 1 83  ? ? ? 
PRD_001158 O17 O17 O  0 1 N N N 31.140 -43.521 17.826 6.877   3.131   0.976  3FG 7  O    polymer     1 1 84  ? ? ? 
PRD_001158 O18 O18 O  0 1 N Y N 32.771 -42.484 18.681 7.749   4.009   -0.855 3FG 7  OXT  polymer     1 1 85  ? ? ? 
PRD_001158 C59 C59 C  0 1 N N R 30.024 -45.314 13.245 5.611   -2.824  -1.554 NAG 8  C1   non-polymer 2 2 86  ? ? ? 
PRD_001158 C60 C60 C  0 1 N N R 29.773 -46.461 12.258 5.219   -2.686  -3.027 NAG 8  C2   non-polymer 2 2 87  ? ? ? 
PRD_001158 C61 C61 C  0 1 N N R 28.576 -47.333 12.651 5.875   -3.814  -3.829 NAG 8  C3   non-polymer 2 2 88  ? ? ? 
PRD_001158 C62 C62 C  0 1 N N S 28.625 -47.685 14.149 7.392   -3.757  -3.623 NAG 8  C4   non-polymer 2 2 89  ? ? ? 
PRD_001158 C63 C63 C  0 1 N N R 28.783 -46.383 14.950 7.700   -3.853  -2.126 NAG 8  C5   non-polymer 2 2 90  ? ? ? 
PRD_001158 C64 C64 C  0 1 N N N 28.672 -46.555 16.472 9.210   -3.736  -1.907 NAG 8  C6   non-polymer 2 2 91  ? ? ? 
PRD_001158 C65 C65 C  0 1 N N N 30.308 -46.288 9.883  3.002   -1.677  -2.987 NAG 8  C7   non-polymer 2 2 92  ? ? ? 
PRD_001158 C66 C66 C  0 1 N N N 29.954 -45.676 8.551  1.504   -1.770  -3.120 NAG 8  C8   non-polymer 2 2 93  ? ? ? 
PRD_001158 N8  N8  N  0 1 N N N 29.547 -45.939 10.920 3.763   -2.776  -3.157 NAG 8  N2   non-polymer 2 2 94  ? ? ? 
PRD_001158 O19 O19 O  0 1 N N N 28.537 -48.465 11.794 5.575   -3.652  -5.217 NAG 8  O3   non-polymer 2 2 95  ? ? ? 
PRD_001158 O20 O20 O  0 1 N N N 27.462 -48.366 14.578 8.009   -4.849  -4.308 NAG 8  O4   non-polymer 2 2 96  ? ? ? 
PRD_001158 O21 O21 O  0 1 N N N 30.013 -45.773 14.587 7.035   -2.794  -1.436 NAG 8  O5   non-polymer 2 2 97  ? ? ? 
PRD_001158 O22 O22 O  0 1 N N N 29.718 -47.354 16.992 9.508   -3.942  -0.525 NAG 8  O6   non-polymer 2 2 98  ? ? ? 
PRD_001158 O23 O23 O  0 1 N N N 31.252 -47.067 9.996  3.523   -0.613  -2.726 NAG 8  O7   non-polymer 2 2 99  ? ? ? 
PRD_001158 C67 C67 C  0 1 N N R 27.321 -40.164 5.416  -1.204  -6.228  1.291  GCS 9  C1   non-polymer 3 3 100 ? ? ? 
PRD_001158 C68 C68 C  0 1 N N R 26.841 -41.040 4.271  -1.376  -7.710  1.634  GCS 9  C2   non-polymer 3 3 101 ? ? ? 
PRD_001158 C69 C69 C  0 1 N N R 27.940 -41.201 3.216  -0.994  -8.557  0.417  GCS 9  C3   non-polymer 3 3 102 ? ? ? 
PRD_001158 C70 C70 C  0 1 N N S 28.556 -39.861 2.814  -1.855  -8.133  -0.777 GCS 9  C4   non-polymer 3 3 103 ? ? ? 
PRD_001158 C71 C71 C  0 1 N N R 29.038 -39.129 4.046  -1.663  -6.635  -1.028 GCS 9  C5   non-polymer 3 3 104 ? ? ? 
PRD_001158 C72 C72 C  0 1 N N N 29.525 -37.754 3.637  -2.566  -6.191  -2.181 GCS 9  C6   non-polymer 3 3 105 ? ? ? 
PRD_001158 N9  N9  N  0 1 N N N 26.455 -42.321 4.839  -0.506  -8.057  2.766  GCS 9  N2   non-polymer 3 3 106 ? ? ? 
PRD_001158 O24 O24 O  0 1 N N N 27.404 -41.769 2.033  -1.222  -9.938  0.704  GCS 9  O3   non-polymer 3 3 107 ? ? ? 
PRD_001158 O25 O25 O  0 1 N N N 29.643 -40.033 1.903  -1.457  -8.866  -1.938 GCS 9  O4   non-polymer 3 3 108 ? ? ? 
PRD_001158 O26 O26 O  0 1 N N N 27.929 -38.957 4.925  -2.007  -5.908  0.153  GCS 9  O5   non-polymer 3 3 109 ? ? ? 
PRD_001158 O27 O27 O  0 1 N N N 28.445 -37.006 3.061  -2.303  -4.821  -2.491 GCS 9  O6   non-polymer 3 3 110 ? ? ? 
PRD_001158 C73 C73 C  0 1 N N S 29.139 -35.526 18.760 1.837   7.494   -0.592 MAN 10 C1   non-polymer 4 4 111 ? ? ? 
PRD_001158 C74 C74 C  0 1 N N S 29.170 -34.367 17.761 1.347   8.384   0.553  MAN 10 C2   non-polymer 4 4 112 ? ? ? 
PRD_001158 C75 C75 C  0 1 N N S 30.617 -33.958 17.463 0.401   7.577   1.447  MAN 10 C3   non-polymer 4 4 113 ? ? ? 
PRD_001158 C76 C76 C  0 1 N N S 31.461 -33.791 18.733 -0.753  7.038   0.595  MAN 10 C4   non-polymer 4 4 114 ? ? ? 
PRD_001158 C77 C77 C  0 1 N N R 31.254 -34.963 19.704 -0.182  6.200   -0.551 MAN 10 C5   non-polymer 4 4 115 ? ? ? 
PRD_001158 C78 C78 C  0 1 N N N 31.955 -34.730 21.041 -1.324  5.707   -1.442 MAN 10 C6   non-polymer 4 4 116 ? ? ? 
PRD_001158 O28 O28 O  0 1 N N N 28.434 -33.272 18.269 0.653   9.512   0.017  MAN 10 O2   non-polymer 4 4 117 ? ? ? 
PRD_001158 O29 O29 O  0 1 N N N 30.630 -32.765 16.710 -0.119  8.421   2.477  MAN 10 O3   non-polymer 4 4 118 ? ? ? 
PRD_001158 O30 O30 O  0 1 N N N 32.823 -33.693 18.375 -1.604  6.224   1.404  MAN 10 O4   non-polymer 4 4 119 ? ? ? 
PRD_001158 O31 O31 O  0 1 N N N 29.868 -35.183 19.930 0.714   7.001   -1.325 MAN 10 O5   non-polymer 4 4 120 ? ? ? 
PRD_001158 O32 O32 O  0 1 N N N 32.053 -35.953 21.736 -0.804  4.831   -2.443 MAN 10 O6   non-polymer 4 4 121 ? ? ? 
PRD_001158 H1  H1  H  0 1 N N N 20.403 -32.431 13.194 -8.234  3.334   -4.815 GHP 1  H    polymer     1 1 122 ? ? ? 
PRD_001158 H2  H2  H  0 1 N Y N 21.545 -31.266 13.265 -9.636  3.135   -3.942 GHP 1  H2   polymer     1 1 123 ? ? ? 
PRD_001158 H3  H3  H  0 1 N N N 21.345 -33.323 11.171 -8.529  1.007   -4.326 GHP 1  HA   polymer     1 1 124 ? ? ? 
PRD_001158 H4  H4  H  0 1 N N N 23.114 -32.144 14.251 -7.023  1.408   -1.138 GHP 1  HC2  polymer     1 1 125 ? ? ? 
PRD_001158 H5  H5  H  0 1 N N N 24.758 -37.125 14.842 -10.960 1.037   1.835  GHP 1  HO4  polymer     1 1 126 ? ? ? 
PRD_001158 H6  H6  H  0 1 N N N 23.641 -36.895 12.946 -11.876 0.564   -0.979 GHP 1  H5   polymer     1 1 127 ? ? ? 
PRD_001158 H7  H7  H  0 1 N N N 22.398 -35.340 11.471 -10.798 1.178   -3.101 GHP 1  H6   polymer     1 1 128 ? ? ? 
PRD_001158 H8  H8  H  0 1 N N N 23.607 -36.665 7.897  -1.697  -3.301  -0.401 3MY 2  HE1  polymer     1 1 129 ? ? ? 
PRD_001158 H9  H9  H  0 1 N N N 25.817 -32.639 5.885  -6.140  -1.935  -1.986 3MY 2  HD2  polymer     1 1 130 ? ? ? 
PRD_001158 H10 H10 H  0 1 N N N 22.792 -34.387 8.373  -1.908  -2.051  -2.505 3MY 2  HD1  polymer     1 1 131 ? ? ? 
PRD_001158 H11 H11 H  0 0 N N N 24.184 -31.286 6.785  -3.174  -0.828  -4.000 3MY 2  HB1C polymer     1 1 132 ? ? ? 
PRD_001158 H12 H12 H  0 0 N N N 22.644 -31.999 7.374  -4.871  -1.305  -4.214 3MY 2  HB2C polymer     1 1 133 ? ? ? 
PRD_001158 H13 H13 H  0 1 N N N 23.898 -30.570 9.042  -4.190  1.232   -3.745 3MY 2  HA   polymer     1 1 134 ? ? ? 
PRD_001158 H14 H14 H  0 1 N N N 22.970 -33.294 9.642  -6.571  -0.251  -2.902 3MY 2  H    polymer     1 1 135 ? ? ? 
PRD_001158 H15 H15 H  0 1 N N N 25.230 -33.425 10.398 -4.018  2.799   -1.826 3FG 3  H    polymer     1 1 136 ? ? ? 
PRD_001158 H16 H16 H  0 1 N N N 27.887 -32.085 10.205 -3.034  3.308   0.194  3FG 3  HA   polymer     1 1 137 ? ? ? 
PRD_001158 H17 H17 H  0 1 N N N 28.977 -30.800 15.635 -6.406  5.061   3.552  3FG 3  HD1  polymer     1 1 138 ? ? ? 
PRD_001158 H18 H18 H  0 1 N N N 29.029 -31.407 12.146 -3.953  3.855   2.315  3FG 3  HG1  polymer     1 1 139 ? ? ? 
PRD_001158 H19 H19 H  0 1 N N N 27.147 -32.013 15.957 -7.939  2.532   3.113  3FG 3  HZ   polymer     1 1 140 ? ? ? 
PRD_001158 H20 H20 H  0 1 N N N 25.501 -33.811 12.435 -5.662  0.687   0.023  3FG 3  HG2  polymer     1 1 141 ? ? ? 
PRD_001158 H21 H21 H  0 1 N N N 26.621 -35.322 11.259 -2.444  1.262   2.532  GHP 4  H    polymer     1 1 142 ? ? ? 
PRD_001158 H22 H22 H  0 1 N N N 29.180 -36.323 10.166 -0.255  0.230   0.883  GHP 4  HA   polymer     1 1 143 ? ? ? 
PRD_001158 H23 H23 H  0 1 N N N 26.925 -35.856 8.231  -3.021  -1.273  1.298  GHP 4  HC2  polymer     1 1 144 ? ? ? 
PRD_001158 H24 H24 H  0 1 N N N 28.257 -39.316 10.334 0.859   -1.678  2.988  GHP 4  H6   polymer     1 1 145 ? ? ? 
PRD_001158 H25 H25 H  0 1 N N N 30.464 -37.287 11.444 1.370   1.466   1.390  GHP 5  H    polymer     1 1 146 ? ? ? 
PRD_001158 H26 H26 H  0 1 N N N 29.280 -39.404 13.192 2.330   1.508   4.172  GHP 5  HA   polymer     1 1 147 ? ? ? 
PRD_001158 H27 H27 H  0 1 N N N 32.639 -37.699 13.090 3.914   3.172   4.678  GHP 5  HC2  polymer     1 1 148 ? ? ? 
PRD_001158 H28 H28 H  0 1 N N N 33.823 -37.035 15.157 5.106   5.219   4.004  GHP 5  H3   polymer     1 1 149 ? ? ? 
PRD_001158 H29 H29 H  0 1 N N N 32.393 -37.455 18.351 6.247   5.968   1.356  GHP 5  HO4  polymer     1 1 150 ? ? ? 
PRD_001158 H30 H30 H  0 1 N N N 29.298 -39.015 15.434 2.772   2.488   0.631  GHP 5  H6   polymer     1 1 151 ? ? ? 
PRD_001158 H31 H31 H  0 1 N N N 31.856 -41.659 12.083 3.372   -0.138  1.101  OMY 6  H    polymer     1 1 152 ? ? ? 
PRD_001158 H32 H32 H  0 1 N N N 29.583 -40.990 13.876 6.093   -0.489  2.034  OMY 6  HA   polymer     1 1 153 ? ? ? 
PRD_001158 H33 H33 H  0 1 N N N 29.709 -41.993 8.580  0.951   -3.562  0.667  OMY 6  HE2  polymer     1 1 154 ? ? ? 
PRD_001158 H34 H34 H  0 1 N N N 30.749 -42.820 10.656 2.826   -2.458  -0.464 OMY 6  HD2  polymer     1 1 155 ? ? ? 
PRD_001158 H35 H35 H  0 1 N N N 27.163 -42.123 12.912 5.121   -2.747  3.125  OMY 6  HD1  polymer     1 1 156 ? ? ? 
PRD_001158 H36 H36 H  0 1 N N N 28.932 -43.296 13.868 6.182   -2.388  0.805  OMY 6  HB   polymer     1 1 157 ? ? ? 
PRD_001158 H37 H37 H  0 1 N N N 29.654 -41.467 16.007 4.121   1.601   -0.067 3FG 7  H    polymer     1 1 158 ? ? ? 
PRD_001158 H38 H38 H  0 1 N N N 32.303 -40.666 16.960 6.097   2.252   -1.915 3FG 7  HA   polymer     1 1 159 ? ? ? 
PRD_001158 H39 H39 H  0 1 N N N 28.145 -37.991 20.042 2.601   6.756   -2.632 3FG 7  HZ   polymer     1 1 160 ? ? ? 
PRD_001158 H40 H40 H  0 1 N Y N 28.427 -41.398 20.978 4.488   6.018   -4.841 3FG 7  HD2  polymer     1 1 161 ? ? ? 
PRD_001158 H41 H41 H  0 1 N N N 29.862 -41.843 19.346 5.200   3.471   -3.461 3FG 7  HG2  polymer     1 1 162 ? ? ? 
PRD_001158 H42 H42 H  0 1 N N N 32.881 -43.352 19.050 8.458   4.382   -0.313 3FG 7  HXT  polymer     1 1 163 ? ? ? 
PRD_001158 H43 H43 H  0 1 N N N 28.984 -44.955 13.246 5.234   -3.769  -1.164 NAG 8  H1   non-polymer 2 2 164 ? ? ? 
PRD_001158 H44 H44 H  0 1 N N N 30.668 -47.100 12.246 5.561   -1.723  -3.407 NAG 8  H2   non-polymer 2 2 165 ? ? ? 
PRD_001158 H45 H45 H  0 1 N N N 27.668 -46.735 12.487 5.497   -4.776  -3.483 NAG 8  H3   non-polymer 2 2 166 ? ? ? 
PRD_001158 H46 H46 H  0 1 N N N 29.513 -48.310 14.327 7.778   -2.816  -4.015 NAG 8  H4   non-polymer 2 2 167 ? ? ? 
PRD_001158 H47 H47 H  0 1 N N N 27.963 -45.717 14.643 7.350   -4.812  -1.744 NAG 8  H5   non-polymer 2 2 168 ? ? ? 
PRD_001158 H48 H48 H  0 1 N N N 28.713 -45.563 16.946 9.723   -4.489  -2.506 NAG 8  H61  non-polymer 2 2 169 ? ? ? 
PRD_001158 H49 H49 H  0 1 N N N 27.709 -47.033 16.706 9.545   -2.743  -2.207 NAG 8  H62  non-polymer 2 2 170 ? ? ? 
PRD_001158 H50 H50 H  0 1 N N N 30.652 -46.040 7.782  1.066   -2.001  -2.149 NAG 8  H81  non-polymer 2 2 171 ? ? ? 
PRD_001158 H51 H51 H  0 1 N N N 28.927 -45.960 8.278  1.111   -0.818  -3.478 NAG 8  H82  non-polymer 2 2 172 ? ? ? 
PRD_001158 H52 H52 H  0 1 N N N 30.025 -44.580 8.621  1.250   -2.558  -3.829 NAG 8  H83  non-polymer 2 2 173 ? ? ? 
PRD_001158 H53 H53 H  0 1 N N N 28.795 -45.296 10.773 3.346   -3.627  -3.366 NAG 8  HN2  non-polymer 2 2 174 ? ? ? 
PRD_001158 H54 H54 H  0 1 N N N 27.798 -49.014 12.028 5.960   -4.333  -5.785 NAG 8  HO3  non-polymer 2 2 175 ? ? ? 
PRD_001158 H55 H55 H  0 1 N Y N 27.534 -48.563 15.505 8.972   -4.875  -4.221 NAG 8  HO4  non-polymer 2 2 176 ? ? ? 
PRD_001158 H56 H56 H  0 1 N N N 29.616 -47.437 17.933 10.449  -3.882  -0.313 NAG 8  HO6  non-polymer 2 2 177 ? ? ? 
PRD_001158 H57 H57 H  0 1 N N N 28.095 -40.736 5.949  -0.156  -6.028  1.064  GCS 9  H1   non-polymer 3 3 178 ? ? ? 
PRD_001158 H58 H58 H  0 1 N N N 25.968 -40.564 3.801  -2.415  -7.904  1.901  GCS 9  H2   non-polymer 3 3 179 ? ? ? 
PRD_001158 H59 H59 H  0 1 N N N 28.731 -41.846 3.625  0.059   -8.401  0.180  GCS 9  H31  non-polymer 3 3 180 ? ? ? 
PRD_001158 H60 H60 H  0 1 N N N 27.772 -39.254 2.337  -2.904  -8.335  -0.560 GCS 9  H4   non-polymer 3 3 181 ? ? ? 
PRD_001158 H61 H61 H  0 1 N N N 29.851 -39.691 4.528  -0.622  -6.439  -1.285 GCS 9  H5   non-polymer 3 3 182 ? ? ? 
PRD_001158 H62 H62 H  0 1 N N N 29.905 -37.223 4.522  -2.365  -6.807  -3.057 GCS 9  H61  non-polymer 3 3 183 ? ? ? 
PRD_001158 H63 H63 H  0 1 N N N 30.332 -37.858 2.897  -3.610  -6.303  -1.889 GCS 9  H62  non-polymer 3 3 184 ? ? ? 
PRD_001158 H64 H64 H  0 0 N N N 26.132 -42.926 4.111  -0.736  -7.507  3.580  GCS 9  HN21 non-polymer 3 3 185 ? ? ? 
PRD_001158 H65 H65 H  0 0 N N N 27.244 -42.736 5.292  -0.554  -9.043  2.970  GCS 9  HN22 non-polymer 3 3 186 ? ? ? 
PRD_001158 H66 H66 H  0 1 N N N 28.093 -41.864 1.386  -1.000  -10.533 -0.025 GCS 9  H32  non-polymer 3 3 187 ? ? ? 
PRD_001158 H67 H67 H  0 1 N N N 30.002 -39.184 1.674  -1.961  -8.647  -2.733 GCS 9  HO4  non-polymer 3 3 188 ? ? ? 
PRD_001158 H68 H68 H  0 1 N N N 28.756 -36.145 2.806  -2.841  -4.472  -3.215 GCS 9  HO6  non-polymer 3 3 189 ? ? ? 
PRD_001158 H69 H69 H  0 1 N N N 28.089 -35.554 19.087 2.478   8.074   -1.256 MAN 10 H1   non-polymer 4 4 190 ? ? ? 
PRD_001158 H70 H70 H  0 1 N N N 28.714 -34.714 16.822 2.201   8.725   1.139  MAN 10 H2   non-polymer 4 4 191 ? ? ? 
PRD_001158 H71 H71 H  0 1 N N N 31.072 -34.763 16.868 0.943   6.745   1.895  MAN 10 H3   non-polymer 4 4 192 ? ? ? 
PRD_001158 H72 H72 H  0 1 N N N 31.141 -32.868 19.238 -1.325  7.872   0.187  MAN 10 H4   non-polymer 4 4 193 ? ? ? 
PRD_001158 H73 H73 H  0 1 N N N 31.693 -35.861 19.245 0.356   5.344   -0.143 MAN 10 H5   non-polymer 4 4 194 ? ? ? 
PRD_001158 H74 H74 H  0 1 N N N 32.963 -34.327 20.862 -2.054  5.172   -0.834 MAN 10 H61  non-polymer 4 4 195 ? ? ? 
PRD_001158 H75 H75 H  0 1 N N N 31.375 -34.013 21.640 -1.806  6.560   -1.920 MAN 10 H62  non-polymer 4 4 196 ? ? ? 
PRD_001158 H76 H76 H  0 1 N N N 28.458 -32.557 17.644 1.192   10.066  -0.564 MAN 10 HO2  non-polymer 4 4 197 ? ? ? 
PRD_001158 H77 H77 H  0 1 N N N 31.528 -32.515 16.527 0.558   8.804   3.051  MAN 10 HO3  non-polymer 4 4 198 ? ? ? 
PRD_001158 H78 H78 H  0 1 N N N 33.350 -33.589 19.158 -1.997  6.690   2.155  MAN 10 HO4  non-polymer 4 4 199 ? ? ? 
PRD_001158 H79 H79 H  0 1 N N N 32.489 -35.811 22.568 -1.474  4.479   -3.045 MAN 10 HO6  non-polymer 4 4 200 ? ? ? 
# 
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_001158 N1  C1  SING N N 1   
PRD_001158 N1  H1  SING N N 2   
PRD_001158 N1  H2  SING N N 3   
PRD_001158 C1  C2  SING N N 4   
PRD_001158 C1  C3  SING N N 5   
PRD_001158 C1  H3  SING N N 6   
PRD_001158 C2  O1  DOUB N N 7   
PRD_001158 C3  C4  DOUB Y N 8   
PRD_001158 C3  C8  SING Y N 9   
PRD_001158 C4  C5  SING Y N 10  
PRD_001158 C4  H4  SING N N 11  
PRD_001158 C5  C6  DOUB Y N 12  
PRD_001158 C6  O2  SING N N 13  
PRD_001158 C6  C7  SING Y N 14  
PRD_001158 O2  H5  SING N N 15  
PRD_001158 C7  C8  DOUB Y N 16  
PRD_001158 C7  H6  SING N N 17  
PRD_001158 C8  H7  SING N N 18  
PRD_001158 O3  C9  SING N N 19  
PRD_001158 C9  C10 SING Y N 20  
PRD_001158 C9  C12 DOUB Y N 21  
PRD_001158 C10 C11 DOUB Y N 22  
PRD_001158 C10 CL1 SING N N 23  
PRD_001158 C11 C14 SING Y N 24  
PRD_001158 C12 C13 SING Y N 25  
PRD_001158 C13 C14 DOUB Y N 26  
PRD_001158 C14 C15 SING N N 27  
PRD_001158 C15 C16 SING N N 28  
PRD_001158 C16 C17 SING N N 29  
PRD_001158 C16 N2  SING N N 30  
PRD_001158 C17 O4  DOUB N N 31  
PRD_001158 C12 H8  SING N N 32  
PRD_001158 C11 H9  SING N N 33  
PRD_001158 C13 H10 SING N N 34  
PRD_001158 C15 H11 SING N N 35  
PRD_001158 C15 H12 SING N N 36  
PRD_001158 C16 H13 SING N N 37  
PRD_001158 N2  H14 SING N N 38  
PRD_001158 N3  C24 SING N N 39  
PRD_001158 O5  C18 SING N N 40  
PRD_001158 C18 C19 SING Y N 41  
PRD_001158 C18 C20 DOUB Y N 42  
PRD_001158 C19 C23 DOUB Y N 43  
PRD_001158 C20 C21 SING Y N 44  
PRD_001158 C21 O6  SING N N 45  
PRD_001158 C21 C22 DOUB Y N 46  
PRD_001158 C22 C23 SING Y N 47  
PRD_001158 C23 C24 SING N N 48  
PRD_001158 C24 C25 SING N N 49  
PRD_001158 C25 O7  DOUB N N 50  
PRD_001158 N3  H15 SING N N 51  
PRD_001158 C24 H16 SING N N 52  
PRD_001158 O5  H17 SING N N 53  
PRD_001158 C19 H18 SING N N 54  
PRD_001158 C20 H19 SING N N 55  
PRD_001158 C22 H20 SING N N 56  
PRD_001158 N4  C26 SING N N 57  
PRD_001158 N4  H21 SING N N 58  
PRD_001158 C26 C27 SING N N 59  
PRD_001158 C26 C28 SING N N 60  
PRD_001158 C26 H22 SING N N 61  
PRD_001158 C27 O8  DOUB N N 62  
PRD_001158 C28 C29 DOUB Y N 63  
PRD_001158 C28 C33 SING Y N 64  
PRD_001158 C29 C30 SING Y N 65  
PRD_001158 C29 H23 SING N N 66  
PRD_001158 C30 C31 DOUB Y N 67  
PRD_001158 C31 O9  SING N N 68  
PRD_001158 C31 C32 SING Y N 69  
PRD_001158 C32 C33 DOUB Y N 70  
PRD_001158 C33 H24 SING N N 71  
PRD_001158 N5  C34 SING N N 72  
PRD_001158 N5  H25 SING N N 73  
PRD_001158 C34 C35 SING N N 74  
PRD_001158 C34 C36 SING N N 75  
PRD_001158 C34 H26 SING N N 76  
PRD_001158 C35 O10 DOUB N N 77  
PRD_001158 C36 C37 DOUB Y N 78  
PRD_001158 C36 C41 SING Y N 79  
PRD_001158 C37 C38 SING Y N 80  
PRD_001158 C37 H27 SING N N 81  
PRD_001158 C38 C39 DOUB Y N 82  
PRD_001158 C38 H28 SING N N 83  
PRD_001158 C39 O11 SING N N 84  
PRD_001158 C39 C40 SING Y N 85  
PRD_001158 O11 H29 SING N N 86  
PRD_001158 C40 C41 DOUB Y N 87  
PRD_001158 C41 H30 SING N N 88  
PRD_001158 N6  C42 SING N N 89  
PRD_001158 O12 C45 SING N N 90  
PRD_001158 C45 C43 SING Y N 91  
PRD_001158 C45 C44 DOUB Y N 92  
PRD_001158 C43 C47 DOUB Y N 93  
PRD_001158 C47 C46 SING Y N 94  
PRD_001158 C46 C48 DOUB Y N 95  
PRD_001158 C46 C49 SING N N 96  
PRD_001158 C48 C44 SING Y N 97  
PRD_001158 C44 CL2 SING N N 98  
PRD_001158 C50 O13 DOUB N N 99  
PRD_001158 C50 C42 SING N N 100 
PRD_001158 C42 C49 SING N N 101 
PRD_001158 C49 O14 SING N N 102 
PRD_001158 N6  H31 SING N N 103 
PRD_001158 C42 H32 SING N N 104 
PRD_001158 C43 H33 SING N N 105 
PRD_001158 C47 H34 SING N N 106 
PRD_001158 C48 H35 SING N N 107 
PRD_001158 C49 H36 SING N N 108 
PRD_001158 N7  C57 SING N N 109 
PRD_001158 O15 C51 SING N N 110 
PRD_001158 C51 C52 SING Y N 111 
PRD_001158 C51 C53 DOUB Y N 112 
PRD_001158 C52 C56 DOUB Y N 113 
PRD_001158 C53 C54 SING Y N 114 
PRD_001158 C54 O16 SING N N 115 
PRD_001158 C54 C55 DOUB Y N 116 
PRD_001158 C55 C56 SING Y N 117 
PRD_001158 C56 C57 SING N N 118 
PRD_001158 C57 C58 SING N N 119 
PRD_001158 C58 O17 DOUB N N 120 
PRD_001158 C58 O18 SING N N 121 
PRD_001158 N7  H37 SING N N 122 
PRD_001158 C57 H38 SING N N 123 
PRD_001158 C53 H39 SING N N 124 
PRD_001158 O16 H40 SING N N 125 
PRD_001158 C55 H41 SING N N 126 
PRD_001158 O18 H42 SING N N 127 
PRD_001158 C59 C60 SING N N 128 
PRD_001158 C59 O21 SING N N 129 
PRD_001158 C59 H43 SING N N 130 
PRD_001158 C60 C61 SING N N 131 
PRD_001158 C60 N8  SING N N 132 
PRD_001158 C60 H44 SING N N 133 
PRD_001158 C61 C62 SING N N 134 
PRD_001158 C61 O19 SING N N 135 
PRD_001158 C61 H45 SING N N 136 
PRD_001158 C62 C63 SING N N 137 
PRD_001158 C62 O20 SING N N 138 
PRD_001158 C62 H46 SING N N 139 
PRD_001158 C63 C64 SING N N 140 
PRD_001158 C63 O21 SING N N 141 
PRD_001158 C63 H47 SING N N 142 
PRD_001158 C64 O22 SING N N 143 
PRD_001158 C64 H48 SING N N 144 
PRD_001158 C64 H49 SING N N 145 
PRD_001158 C65 C66 SING N N 146 
PRD_001158 C65 N8  SING N N 147 
PRD_001158 C65 O23 DOUB N N 148 
PRD_001158 C66 H50 SING N N 149 
PRD_001158 C66 H51 SING N N 150 
PRD_001158 C66 H52 SING N N 151 
PRD_001158 N8  H53 SING N N 152 
PRD_001158 O19 H54 SING N N 153 
PRD_001158 O20 H55 SING N N 154 
PRD_001158 O22 H56 SING N N 155 
PRD_001158 C67 C68 SING N N 156 
PRD_001158 C67 O26 SING N N 157 
PRD_001158 C67 H57 SING N N 158 
PRD_001158 C68 C69 SING N N 159 
PRD_001158 C68 N9  SING N N 160 
PRD_001158 C68 H58 SING N N 161 
PRD_001158 C69 C70 SING N N 162 
PRD_001158 C69 O24 SING N N 163 
PRD_001158 C69 H59 SING N N 164 
PRD_001158 C70 C71 SING N N 165 
PRD_001158 C70 O25 SING N N 166 
PRD_001158 C70 H60 SING N N 167 
PRD_001158 C71 C72 SING N N 168 
PRD_001158 C71 O26 SING N N 169 
PRD_001158 C71 H61 SING N N 170 
PRD_001158 C72 O27 SING N N 171 
PRD_001158 C72 H62 SING N N 172 
PRD_001158 C72 H63 SING N N 173 
PRD_001158 N9  H64 SING N N 174 
PRD_001158 N9  H65 SING N N 175 
PRD_001158 O24 H66 SING N N 176 
PRD_001158 O25 H67 SING N N 177 
PRD_001158 O27 H68 SING N N 178 
PRD_001158 C73 C74 SING N N 179 
PRD_001158 C73 O31 SING N N 180 
PRD_001158 C73 H69 SING N N 181 
PRD_001158 C74 C75 SING N N 182 
PRD_001158 C74 O28 SING N N 183 
PRD_001158 C74 H70 SING N N 184 
PRD_001158 C75 C76 SING N N 185 
PRD_001158 C75 O29 SING N N 186 
PRD_001158 C75 H71 SING N N 187 
PRD_001158 C76 C77 SING N N 188 
PRD_001158 C76 O30 SING N N 189 
PRD_001158 C76 H72 SING N N 190 
PRD_001158 C77 C78 SING N N 191 
PRD_001158 C77 O31 SING N N 192 
PRD_001158 C77 H73 SING N N 193 
PRD_001158 C78 O32 SING N N 194 
PRD_001158 C78 H74 SING N N 195 
PRD_001158 C78 H75 SING N N 196 
PRD_001158 O28 H76 SING N N 197 
PRD_001158 O29 H77 SING N N 198 
PRD_001158 O30 H78 SING N N 199 
PRD_001158 O32 H79 SING N N 200 
PRD_001158 C2  N2  SING N N 201 
PRD_001158 C5  O6  SING N N 202 
PRD_001158 O3  C30 SING N N 203 
PRD_001158 C17 N3  SING N N 204 
PRD_001158 C25 N4  SING N N 205 
PRD_001158 C27 N5  SING N N 206 
PRD_001158 C32 O12 SING N N 207 
PRD_001158 C35 N6  SING N N 208 
PRD_001158 C40 C52 SING N N 209 
PRD_001158 C50 N7  SING N N 210 
PRD_001158 O9  C67 SING N N 211 
PRD_001158 O14 C59 SING N N 212 
PRD_001158 O15 C73 SING N N 213 
# 
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_001158 SMILES           ACDLabs              12.01 "Clc7c6Oc%14cc3cc(Oc1ccc(cc1Cl)C(OC2OC(C(O)C(O)C2NC(=O)C)CO)C%11NC(=O)C(NC(=O)C3NC(=O)C5c8cc(Oc4c(O)ccc(c4)C(N)C(=O)NC(C(=O)N5)Cc(cc6)c7)cc(O)c8)c%12cc(c%10c(OC9OC(CO)C(O)C(O)C9O)cc(O)cc%10C(C(=O)O)NC%11=O)c(O)cc%12)c%14OC%13OC(CO)C(O)C(O)C%13N"                                                                                                                                                                                                                                                                                                                                                                                                                                                                
PRD_001158 InChI            InChI                1.03  "InChI=1S/C78H79Cl2N9O32/c1-25(93)83-58-64(102)61(99)49(23-91)118-77(58)120-67-29-5-9-43(38(80)15-29)115-47-18-31-17-46(68(47)121-76-53(82)63(101)60(98)48(22-90)117-76)114-42-8-2-26(10-37(42)79)11-39-69(105)85-55(30-12-32(94)19-34(13-30)113-44-16-27(3-7-41(44)97)52(81)70(106)84-39)72(108)87-56(31)73(109)86-54-28-4-6-40(96)35(14-28)51-36(57(75(111)112)88-74(110)59(67)89-71(54)107)20-33(95)21-45(51)116-78-66(104)65(103)62(100)50(24-92)119-78/h2-10,12-21,39,48-50,52-67,76-78,90-92,94-104H,11,22-24,81-82H2,1H3,(H,83,93)(H,84,106)(H,85,105)(H,86,109)(H,87,108)(H,88,110)(H,89,107)(H,111,112)/t39-,48?,49?,50?,52-,53?,54?,55+,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,76?,77?,78?/m1/s1" 
PRD_001158 InChIKey         InChI                1.03  NROYOOGFEWKMMB-YXSILKSHSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          
PRD_001158 SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(Oc7cc4cc(Oc8ccc2cc8Cl)c7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9N)c(Cl)c6)NC(=O)[C@H](N)c%10ccc(O)c(Oc%11cc(O)cc5c%11)c%10)c%12ccc(O)c(c%12)c%13c(O[C@H]%14O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%14O)cc(O)cc%13[C@H](NC3=O)C(O)=O"                                                                                                                                                                                                                                                                                                                                                              
PRD_001158 SMILES           CACTVS               3.385 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH]3NC(=O)[CH](NC(=O)[CH]4NC(=O)[CH]5NC(=O)[CH](Cc6ccc(Oc7cc4cc(Oc8ccc2cc8Cl)c7O[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9N)c(Cl)c6)NC(=O)[CH](N)c%10ccc(O)c(Oc%11cc(O)cc5c%11)c%10)c%12ccc(O)c(c%12)c%13c(O[CH]%14O[CH](CO)[CH](O)[CH](O)[CH]%14O)cc(O)cc%13[CH](NC3=O)C(O)=O"                                                                                                                                                                                                                                                                                                                                                                                               
PRD_001158 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2c3ccc(c(c3)Cl)Oc4cc5cc(c4O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)N)Oc7ccc(cc7Cl)C[C@@H]8C(=O)N[C@@H](c9cc(cc(c9)Oc1cc(ccc1O)[C@H](C(=O)N8)N)O)C(=O)N[C@H]5C(=O)N[C@@H]1c3ccc(c(c3)-c3c(cc(cc3O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H](NC(=O)[C@H]2NC1=O)C(=O)O)O)CO)O)O"                                                                                                                                                                                                                                                                                                                                                                            
PRD_001158 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1C(C(C(OC1OC2c3ccc(c(c3)Cl)Oc4cc5cc(c4OC6C(C(C(C(O6)CO)O)O)N)Oc7ccc(cc7Cl)CC8C(=O)NC(c9cc(cc(c9)Oc1cc(ccc1O)C(C(=O)N8)N)O)C(=O)NC5C(=O)NC1c3ccc(c(c3)-c3c(cc(cc3OC3C(C(C(C(O3)CO)O)O)O)O)C(NC(=O)C2NC1=O)C(=O)O)O)CO)O)O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                   
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_pdbx_chem_comp_identifier.comp_id           PRD_001158 
_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        "(1S,2S,19R,22R,34S,37S,40R,52R)-2-{[(2R,3S,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-22-amino-64-{[(2R,3R,4S,5S,6S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-5,15-dichloro-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2~3,6~.2~14,17~.2~19,34~.1~8,12~.1~23,27~.1~29,33~.1~41,45~.0~10,37~.0~46,51~]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid (non-preferred name)" 
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