data_PRDCC_000206
# 
_chem_comp.id                                    PRD_000206 
_chem_comp.name                                  "VANCOMYCIN AGLYCON" 
_chem_comp.formula                               "C53 H52 Cl2 N8 O17" 
_chem_comp.formula_weight                        1143.929 
_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_000206 N1  N1  N  0 1 N N N 16.178 12.904 11.349 -9.490  -3.167 -1.017 MLU 1 N    polymer 1 1 1   ? ? ? 
PRD_000206 C1  C1  C  0 1 N N N 14.708 12.701 11.739 -10.727 -2.399 -1.206 MLU 1 CN   polymer 1 1 2   ? ? ? 
PRD_000206 C2  C2  C  0 1 N N R 16.416 12.375 10.027 -8.330  -2.437 -1.546 MLU 1 CA   polymer 1 1 3   ? ? ? 
PRD_000206 C3  C3  C  0 1 N N N 15.622 13.172 9.054  -7.827  -1.471 -0.504 MLU 1 C    polymer 1 1 4   ? ? ? 
PRD_000206 O1  O1  O  0 1 N N N 15.424 14.355 9.267  -8.012  -1.698 0.673  MLU 1 O    polymer 1 1 5   ? ? ? 
PRD_000206 C4  C4  C  0 1 N N N 17.908 12.387 9.712  -7.221  -3.429 -1.900 MLU 1 CB   polymer 1 1 6   ? ? ? 
PRD_000206 C5  C5  C  0 1 N N N 18.897 11.622 10.434 -7.689  -4.330 -3.045 MLU 1 CG   polymer 1 1 7   ? ? ? 
PRD_000206 C6  C6  C  0 1 N N N 20.280 11.798 9.949  -7.895  -3.488 -4.305 MLU 1 CD1  polymer 1 1 8   ? ? ? 
PRD_000206 C7  C7  C  0 1 N N N 18.512 10.233 10.606 -6.630  -5.402 -3.316 MLU 1 CD2  polymer 1 1 9   ? ? ? 
PRD_000206 N2  N2  N  0 1 N N N 15.209 12.563 7.926  -7.171  -0.356 -0.881 OMZ 2 N    polymer 1 1 10  ? ? ? 
PRD_000206 C8  C8  C  0 1 N N R 14.682 13.369 6.829  -6.682  0.581  0.130  OMZ 2 CA   polymer 1 1 11  ? ? ? 
PRD_000206 C9  C9  C  0 1 N N N 15.500 13.433 5.593  -5.334  0.122  0.618  OMZ 2 C    polymer 1 1 12  ? ? ? 
PRD_000206 O2  O2  O  0 1 N N N 15.237 14.222 4.691  -4.505  -0.217 -0.197 OMZ 2 O    polymer 1 1 13  ? ? ? 
PRD_000206 C10 C10 C  0 1 N N R 13.156 12.908 6.466  -6.594  1.981  -0.477 OMZ 2 CB   polymer 1 1 14  ? ? ? 
PRD_000206 O3  O3  O  0 1 N N N 12.476 12.844 7.675  -6.339  1.878  -1.878 OMZ 2 OC   polymer 1 1 15  ? ? ? 
PRD_000206 C11 C11 C  0 1 Y N N 13.196 11.659 5.720  -5.492  2.754  0.193  OMZ 2 CG   polymer 1 1 16  ? ? ? 
PRD_000206 C12 C12 C  0 1 Y N N 13.143 11.688 4.342  -4.423  3.208  -0.557 OMZ 2 CD1  polymer 1 1 17  ? ? ? 
PRD_000206 C13 C13 C  0 1 Y N N 13.399 10.400 6.341  -5.545  3.022  1.550  OMZ 2 CD2  polymer 1 1 18  ? ? ? 
PRD_000206 C14 C14 C  0 1 Y N N 13.328 10.534 3.609  -3.392  3.902  0.051  OMZ 2 CE1  polymer 1 1 19  ? ? ? 
PRD_000206 CL1 CL1 CL 0 0 N N N 13.380 10.548 1.899  -2.092  4.510  -0.926 OMZ 2 CL   polymer 1 1 20  ? ? ? 
PRD_000206 C15 C15 C  0 1 Y N N 13.553 9.222  5.626  -4.503  3.696  2.166  OMZ 2 CE2  polymer 1 1 21  ? ? ? 
PRD_000206 C16 C16 C  0 1 Y N N 13.522 9.317  4.269  -3.417  4.109  1.423  OMZ 2 CZ   polymer 1 1 22  ? ? ? 
PRD_000206 O4  O4  O  0 1 N N N 13.726 8.159  3.533  -2.316  4.684  2.015  OMZ 2 OH   polymer 1 1 23  ? ? ? 
PRD_000206 N3  N3  N  0 1 N N N 16.584 12.574 5.495  -5.051  0.102  1.931  ASN 3 N    polymer 1 1 24  ? ? ? 
PRD_000206 C17 C17 C  0 1 N N S 17.683 12.827 4.544  -3.944  -0.631 2.522  ASN 3 CA   polymer 1 1 25  ? ? ? 
PRD_000206 C18 C18 C  0 1 N N N 17.952 11.638 3.608  -2.594  -0.059 2.196  ASN 3 C    polymer 1 1 26  ? ? ? 
PRD_000206 O5  O5  O  0 1 N N N 18.035 11.791 2.384  -2.381  0.398  1.096  ASN 3 O    polymer 1 1 27  ? ? ? 
PRD_000206 C19 C19 C  0 1 N N N 18.947 13.132 5.348  -3.990  -2.099 2.087  ASN 3 CB   polymer 1 1 28  ? ? ? 
PRD_000206 C20 C20 C  0 1 N N N 18.750 14.260 6.322  -5.231  -2.748 2.645  ASN 3 CG   polymer 1 1 29  ? ? ? 
PRD_000206 O6  O6  O  0 1 N N N 17.873 15.130 6.148  -6.001  -2.102 3.323  ASN 3 OD1  polymer 1 1 30  ? ? ? 
PRD_000206 N4  N4  N  0 1 N N N 19.594 14.275 7.332  -5.484  -4.047 2.390  ASN 3 ND2  polymer 1 1 31  ? ? ? 
PRD_000206 N5  N5  N  0 1 N N N 18.197 10.453 4.223  -1.632  -0.052 3.145  GHP 4 N    polymer 1 1 32  ? ? ? 
PRD_000206 C21 C21 C  0 1 N N R 18.593 9.276  3.494  -0.252  0.335  2.846  GHP 4 CA   polymer 1 1 33  ? ? ? 
PRD_000206 C22 C22 C  0 1 N N N 19.818 8.612  4.171  0.344   -0.671 1.894  GHP 4 C    polymer 1 1 34  ? ? ? 
PRD_000206 O7  O7  O  0 1 N N N 19.986 8.676  5.370  -0.347  -1.110 0.998  GHP 4 O    polymer 1 1 35  ? ? ? 
PRD_000206 C23 C23 C  0 1 Y N N 17.415 8.231  3.391  -0.229  1.706  2.224  GHP 4 C1   polymer 1 1 36  ? ? ? 
PRD_000206 C24 C24 C  0 1 Y N N 17.664 6.895  3.205  0.844   2.088  1.439  GHP 4 C2   polymer 1 1 37  ? ? ? 
PRD_000206 C25 C25 C  0 1 Y N N 16.619 6.013  3.132  0.856   3.337  0.840  GHP 4 C3   polymer 1 1 38  ? ? ? 
PRD_000206 C26 C26 C  0 1 Y N N 15.304 6.429  3.225  -0.142  4.262  1.085  GHP 4 C4   polymer 1 1 39  ? ? ? 
PRD_000206 O8  O8  O  0 1 N N N 14.247 5.534  3.182  -0.061  5.524  0.586  GHP 4 O4   polymer 1 1 40  ? ? ? 
PRD_000206 C27 C27 C  0 1 Y N N 15.098 7.816  3.439  -1.237  3.853  1.831  GHP 4 C5   polymer 1 1 41  ? ? ? 
PRD_000206 C28 C28 C  0 1 Y N N 16.140 8.708  3.523  -1.268  2.595  2.416  GHP 4 C6   polymer 1 1 42  ? ? ? 
PRD_000206 N6  N6  N  0 1 N N N 20.653 8.021  3.318  1.609   -1.114 1.981  GHP 5 N    polymer 1 1 43  ? ? ? 
PRD_000206 C29 C29 C  0 1 N N R 21.638 7.053  3.745  2.127   -2.098 1.036  GHP 5 CA   polymer 1 1 44  ? ? ? 
PRD_000206 C30 C30 C  0 1 N N N 21.842 6.099  2.566  2.411   -1.450 -0.313 GHP 5 C    polymer 1 1 45  ? ? ? 
PRD_000206 O9  O9  O  0 1 N N N 21.530 6.480  1.458  2.571   -0.256 -0.372 GHP 5 O    polymer 1 1 46  ? ? ? 
PRD_000206 C31 C31 C  0 1 Y N N 23.011 7.595  4.110  3.469   -2.628 1.487  GHP 5 C1   polymer 1 1 47  ? ? ? 
PRD_000206 C32 C32 C  0 1 Y N N 23.584 7.188  5.319  4.585   -1.843 1.249  GHP 5 C2   polymer 1 1 48  ? ? ? 
PRD_000206 C33 C33 C  0 1 Y N N 24.898 7.583  5.600  5.865   -2.317 1.478  GHP 5 C3   polymer 1 1 49  ? ? ? 
PRD_000206 C34 C34 C  0 1 Y N N 25.563 8.482  4.740  6.004   -3.592 2.064  GHP 5 C4   polymer 1 1 50  ? ? ? 
PRD_000206 O10 O10 O  0 1 N N N 26.827 8.884  5.037  7.228   -4.149 2.266  GHP 5 O4   polymer 1 1 51  ? ? ? 
PRD_000206 C35 C35 C  0 1 Y N N 24.953 8.903  3.593  4.875   -4.320 2.412  GHP 5 C5   polymer 1 1 52  ? ? ? 
PRD_000206 C36 C36 C  0 1 Y N N 23.690 8.424  3.267  3.608   -3.844 2.116  GHP 5 C6   polymer 1 1 53  ? ? ? 
PRD_000206 N7  N7  N  0 1 N N N 22.427 4.894  2.748  2.507   -2.273 -1.376 OMY 6 N    polymer 1 1 54  ? ? ? 
PRD_000206 C37 C37 C  0 1 N N S 22.715 4.241  4.004  2.985   -1.925 -2.700 OMY 6 CA   polymer 1 1 55  ? ? ? 
PRD_000206 O11 O11 O  0 1 N N N 16.768 4.620  2.956  1.836   3.597  -0.086 OMY 6 OCZ  polymer 1 1 56  ? ? ? 
PRD_000206 C38 C38 C  0 1 Y N N 18.760 3.542  2.310  0.781   1.741  -1.128 OMY 6 CE2  polymer 1 1 57  ? ? ? 
PRD_000206 C39 C39 C  0 1 Y N N 18.484 4.124  4.564  2.989   2.376  -1.815 OMY 6 CE1  polymer 1 1 58  ? ? ? 
PRD_000206 C40 C40 C  0 1 Y N N 18.000 4.102  3.249  1.890   2.571  -0.998 OMY 6 CZ   polymer 1 1 59  ? ? ? 
PRD_000206 C41 C41 C  0 1 Y N N 20.499 3.151  3.835  1.992   0.356  -2.654 OMY 6 CG   polymer 1 1 60  ? ? ? 
PRD_000206 C42 C42 C  0 1 Y N N 20.028 3.050  2.571  0.836   0.626  -1.938 OMY 6 CD2  polymer 1 1 61  ? ? ? 
PRD_000206 C43 C43 C  0 1 Y N N 19.743 3.676  4.846  3.035   1.261  -2.635 OMY 6 CD1  polymer 1 1 62  ? ? ? 
PRD_000206 C44 C44 C  0 1 N N R 22.015 2.908  4.099  2.080   -0.932 -3.424 OMY 6 CB   polymer 1 1 63  ? ? ? 
PRD_000206 CL2 CL2 CL 0 0 N N N 17.526 4.820  5.829  4.308   3.504  -1.788 OMY 6 CL   polymer 1 1 64  ? ? ? 
PRD_000206 O12 O12 O  0 1 N N N 24.954 4.220  3.195  4.872   -0.941 -3.641 OMY 6 O    polymer 1 1 65  ? ? ? 
PRD_000206 C45 C45 C  0 1 N N N 24.219 4.220  4.163  4.398   -1.400 -2.623 OMY 6 C    polymer 1 1 66  ? ? ? 
PRD_000206 O13 O13 O  0 1 N N N 22.524 1.986  3.146  2.569   -0.676 -4.740 OMY 6 ODE  polymer 1 1 67  ? ? ? 
PRD_000206 N8  N8  N  0 1 N N N 24.722 4.354  5.406  5.105   -1.435 -1.499 3FG 7 N    polymer 1 1 68  ? ? ? 
PRD_000206 O14 O14 O  0 1 N N N 25.271 9.104  7.820  8.134   -2.085 3.132  3FG 7 OD1  polymer 1 1 69  ? ? ? 
PRD_000206 C46 C46 C  0 1 Y N N 25.707 7.836  7.944  8.193   -1.577 1.872  3FG 7 CD1  polymer 1 1 70  ? ? ? 
PRD_000206 C47 C47 C  0 1 Y N N 25.574 7.049  6.853  7.066   -1.582 1.033  3FG 7 CG1  polymer 1 1 71  ? ? ? 
PRD_000206 C48 C48 C  0 1 Y N N 26.188 7.348  9.184  9.405   -1.080 1.432  3FG 7 CZ   polymer 1 1 72  ? ? ? 
PRD_000206 C49 C49 C  0 1 Y N N 26.627 6.079  9.226  9.492   -0.517 0.171  3FG 7 CD2  polymer 1 1 73  ? ? ? 
PRD_000206 O15 O15 O  0 1 N Y N 27.105 5.502  10.378 10.680  -0.049 -0.293 3FG 7 OD2  polymer 1 1 74  ? ? ? 
PRD_000206 C50 C50 C  0 1 Y N N 26.516 5.254  8.145  8.352   -0.403 -0.613 3FG 7 CG2  polymer 1 1 75  ? ? ? 
PRD_000206 C51 C51 C  0 1 Y N N 26.050 5.750  6.914  7.118   -0.845 -0.155 3FG 7 CB   polymer 1 1 76  ? ? ? 
PRD_000206 C52 C52 C  0 1 N N S 26.051 4.855  5.684  5.886   -0.397 -0.885 3FG 7 CA   polymer 1 1 77  ? ? ? 
PRD_000206 C53 C53 C  0 1 N N N 27.111 3.772  5.734  6.228   0.692  -1.867 3FG 7 C    polymer 1 1 78  ? ? ? 
PRD_000206 O16 O16 O  0 1 N N N 28.320 4.108  5.807  6.455   0.415  -3.021 3FG 7 O    polymer 1 1 79  ? ? ? 
PRD_000206 O17 O17 O  0 1 N Y N 26.756 2.539  5.600  6.281   1.970  -1.461 3FG 7 OXT  polymer 1 1 80  ? ? ? 
PRD_000206 H1  H1  H  0 1 N N N 16.391 13.881 11.358 -9.356  -3.403 -0.045 MLU 1 H    polymer 1 1 81  ? ? ? 
PRD_000206 H2  H2  H  0 0 N N N 14.536 13.107 12.747 -11.580 -2.997 -0.884 MLU 1 HCN1 polymer 1 1 82  ? ? ? 
PRD_000206 H3  H3  H  0 0 N N N 14.062 13.224 11.018 -10.681 -1.484 -0.616 MLU 1 HCN2 polymer 1 1 83  ? ? ? 
PRD_000206 H4  H4  H  0 0 N N N 14.472 11.627 11.731 -10.840 -2.145 -2.261 MLU 1 HCN3 polymer 1 1 84  ? ? ? 
PRD_000206 H5  H5  H  0 1 N N N 16.069 11.332 9.989  -8.624  -1.887 -2.440 MLU 1 HA   polymer 1 1 85  ? ? ? 
PRD_000206 H6  H6  H  0 1 N N N 17.993 12.067 8.663  -6.330  -2.883 -2.208 MLU 1 HB2  polymer 1 1 86  ? ? ? 
PRD_000206 H7  H7  H  0 1 N N N 18.222 13.437 9.801  -6.989  -4.041 -1.028 MLU 1 HB3  polymer 1 1 87  ? ? ? 
PRD_000206 H8  H8  H  0 1 N N N 18.900 12.044 11.450 -8.628  -4.809 -2.770 MLU 1 HG   polymer 1 1 88  ? ? ? 
PRD_000206 H9  H9  H  0 0 N N N 20.962 11.182 10.553 -8.229  -4.129 -5.121 MLU 1 HD11 polymer 1 1 89  ? ? ? 
PRD_000206 H10 H10 H  0 0 N N N 20.341 11.487 8.896  -8.649  -2.724 -4.112 MLU 1 HD12 polymer 1 1 90  ? ? ? 
PRD_000206 H11 H11 H  0 0 N N N 20.567 12.856 10.037 -6.956  -3.009 -4.580 MLU 1 HD13 polymer 1 1 91  ? ? ? 
PRD_000206 H12 H12 H  0 0 N N N 19.299 9.700  11.160 -6.483  -6.002 -2.418 MLU 1 HD21 polymer 1 1 92  ? ? ? 
PRD_000206 H13 H13 H  0 0 N N N 17.568 10.181 11.169 -6.964  -6.043 -4.131 MLU 1 HD22 polymer 1 1 93  ? ? ? 
PRD_000206 H14 H14 H  0 0 N N N 18.377 9.765  9.620  -5.691  -4.923 -3.591 MLU 1 HD23 polymer 1 1 94  ? ? ? 
PRD_000206 H15 H15 H  0 1 N N N 15.263 11.568 7.841  -7.023  -0.174 -1.822 OMZ 2 H    polymer 1 1 95  ? ? ? 
PRD_000206 H16 H16 H  0 1 N N N 14.590 14.400 7.202  -7.378  0.595  0.970  OMZ 2 HA   polymer 1 1 96  ? ? ? 
PRD_000206 H17 H17 H  0 1 N N N 12.725 13.695 5.830  -7.544  2.499  -0.322 OMZ 2 HB   polymer 1 1 97  ? ? ? 
PRD_000206 H18 H18 H  0 1 N N N 11.577 12.578 7.520  -6.271  2.731  -2.329 OMZ 2 HC   polymer 1 1 98  ? ? ? 
PRD_000206 H19 H19 H  0 1 N N N 12.955 12.622 3.833  -4.379  3.020  -1.619 OMZ 2 HD1  polymer 1 1 99  ? ? ? 
PRD_000206 H20 H20 H  0 1 N N N 13.435 10.357 7.420  -6.400  2.707  2.127  OMZ 2 HD2  polymer 1 1 100 ? ? ? 
PRD_000206 H21 H21 H  0 1 N N N 13.691 8.273  6.123  -4.543  3.898  3.227  OMZ 2 HE2  polymer 1 1 101 ? ? ? 
PRD_000206 H22 H22 H  0 1 N N N 16.622 11.765 6.082  -5.641  0.615  2.528  ASN 3 H    polymer 1 1 102 ? ? ? 
PRD_000206 H23 H23 H  0 1 N N N 17.437 13.706 3.930  -4.066  -0.606 3.616  ASN 3 HA   polymer 1 1 103 ? ? ? 
PRD_000206 H24 H24 H  0 1 N N N 19.236 12.230 5.907  -4.009  -2.155 0.999  ASN 3 HB2  polymer 1 1 104 ? ? ? 
PRD_000206 H25 H25 H  0 1 N N N 19.752 13.405 4.650  -3.109  -2.617 2.463  ASN 3 HB3  polymer 1 1 105 ? ? ? 
PRD_000206 H26 H26 H  0 0 N N N 19.551 15.010 8.008  -4.867  -4.564 1.847  ASN 3 HD21 polymer 1 1 106 ? ? ? 
PRD_000206 H27 H27 H  0 0 N N N 20.278 13.551 7.423  -6.282  -4.466 2.749  ASN 3 HD22 polymer 1 1 107 ? ? ? 
PRD_000206 H28 H28 H  0 1 N N N 18.099 10.395 5.217  -1.870  -0.312 4.058  GHP 4 H    polymer 1 1 108 ? ? ? 
PRD_000206 H29 H29 H  0 1 N N N 18.881 9.558  2.470  0.329   0.356  3.770  GHP 4 HA   polymer 1 1 109 ? ? ? 
PRD_000206 H30 H30 H  0 1 N N N 18.680 6.540  3.116  1.676   1.414  1.303  GHP 4 HC2  polymer 1 1 110 ? ? ? 
PRD_000206 H31 H31 H  0 1 N N N 13.427 6.007  3.260  0.316   6.167  1.202  GHP 4 HO4  polymer 1 1 111 ? ? ? 
PRD_000206 H32 H32 H  0 1 N N N 15.957 9.759  3.689  -2.111  2.314  3.030  GHP 4 H6   polymer 1 1 112 ? ? ? 
PRD_000206 H33 H33 H  0 1 N N N 20.596 8.255  2.347  2.182   -0.779 2.686  GHP 5 H    polymer 1 1 113 ? ? ? 
PRD_000206 H34 H34 H  0 1 N N N 21.248 6.478  4.598  1.426   -2.915 0.926  GHP 5 HA   polymer 1 1 114 ? ? ? 
PRD_000206 H35 H35 H  0 1 N N N 23.027 6.584  6.019  4.424   -0.827 0.924  GHP 5 HC2  polymer 1 1 115 ? ? ? 
PRD_000206 H36 H36 H  0 1 N N N 27.135 9.484  4.367  7.576   -4.020 3.159  GHP 5 HO4  polymer 1 1 116 ? ? ? 
PRD_000206 H37 H37 H  0 1 N N N 25.451 9.606  2.941  4.990   -5.267 2.918  GHP 5 H5   polymer 1 1 117 ? ? ? 
PRD_000206 H38 H38 H  0 1 N N N 23.238 8.713  2.330  2.738   -4.430 2.375  GHP 5 H6   polymer 1 1 118 ? ? ? 
PRD_000206 H39 H39 H  0 1 N N N 22.690 4.399  1.920  2.219   -3.207 -1.234 OMY 6 H    polymer 1 1 119 ? ? ? 
PRD_000206 H40 H40 H  0 1 N N N 22.315 4.873  4.811  3.001   -2.847 -3.307 OMY 6 HA   polymer 1 1 120 ? ? ? 
PRD_000206 H41 H41 H  0 1 N N N 18.372 3.469  1.305  -0.133  1.954  -0.589 OMY 6 HE2  polymer 1 1 121 ? ? ? 
PRD_000206 H42 H42 H  0 1 N N N 20.622 2.600  1.790  -0.019  -0.032 -2.013 OMY 6 HD2  polymer 1 1 122 ? ? ? 
PRD_000206 H43 H43 H  0 1 N N N 20.135 3.735  5.851  3.882   1.107  -3.286 OMY 6 HD1  polymer 1 1 123 ? ? ? 
PRD_000206 H44 H44 H  0 1 N N N 22.133 2.510  5.118  1.071   -1.361 -3.507 OMY 6 HB   polymer 1 1 124 ? ? ? 
PRD_000206 H45 H45 H  0 1 N N N 23.448 1.839  3.309  2.030   -0.050 -5.245 OMY 6 HDE  polymer 1 1 125 ? ? ? 
PRD_000206 H46 H46 H  0 1 N N N 24.145 4.093  6.180  5.092   -2.304 -1.040 3FG 7 H    polymer 1 1 126 ? ? ? 
PRD_000206 H47 H47 H  0 1 N N N 26.325 5.505  4.840  5.245   0.095  -0.123 3FG 7 HA   polymer 1 1 127 ? ? ? 
PRD_000206 H48 H48 H  0 1 N N N 25.409 9.568  8.637  7.813   -1.459 3.795  3FG 7 HD1  polymer 1 1 128 ? ? ? 
PRD_000206 H49 H49 H  0 1 N N N 26.201 7.974  10.064 10.275  -1.128 2.070  3FG 7 HZ   polymer 1 1 129 ? ? ? 
PRD_000206 H50 H50 H  0 1 N Y N 27.364 4.606  10.200 11.203  -0.707 -0.770 3FG 7 HD2  polymer 1 1 130 ? ? ? 
PRD_000206 H51 H51 H  0 1 N N N 26.788 4.213  8.235  8.506   -0.020 -1.612 3FG 7 HG2  polymer 1 1 131 ? ? ? 
PRD_000206 H52 H52 H  0 1 N N N 27.529 1.988  5.571  6.504   2.634  -2.128 3FG 7 HXT  polymer 1 1 132 ? ? ? 
# 
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_000206 N1  C1  SING N N 1   
PRD_000206 N1  C2  SING N N 2   
PRD_000206 C2  C3  SING N N 3   
PRD_000206 C2  C4  SING N N 4   
PRD_000206 C3  O1  DOUB N N 5   
PRD_000206 C4  C5  SING N N 6   
PRD_000206 C5  C6  SING N N 7   
PRD_000206 C5  C7  SING N N 8   
PRD_000206 N1  H1  SING N N 9   
PRD_000206 C1  H2  SING N N 10  
PRD_000206 C1  H3  SING N N 11  
PRD_000206 C1  H4  SING N N 12  
PRD_000206 C2  H5  SING N N 13  
PRD_000206 C4  H6  SING N N 14  
PRD_000206 C4  H7  SING N N 15  
PRD_000206 C5  H8  SING N N 16  
PRD_000206 C6  H9  SING N N 17  
PRD_000206 C6  H10 SING N N 18  
PRD_000206 C6  H11 SING N N 19  
PRD_000206 C7  H12 SING N N 20  
PRD_000206 C7  H13 SING N N 21  
PRD_000206 C7  H14 SING N N 22  
PRD_000206 N2  C8  SING N N 23  
PRD_000206 C8  C9  SING N N 24  
PRD_000206 C8  C10 SING N N 25  
PRD_000206 C9  O2  DOUB N N 26  
PRD_000206 CL1 C14 SING N N 27  
PRD_000206 C10 O3  SING N N 28  
PRD_000206 C10 C11 SING N N 29  
PRD_000206 C11 C12 DOUB Y N 30  
PRD_000206 C11 C13 SING Y N 31  
PRD_000206 C12 C14 SING Y N 32  
PRD_000206 C13 C15 DOUB Y N 33  
PRD_000206 C14 C16 DOUB Y N 34  
PRD_000206 C15 C16 SING Y N 35  
PRD_000206 C16 O4  SING N N 36  
PRD_000206 N2  H15 SING N N 37  
PRD_000206 C8  H16 SING N N 38  
PRD_000206 C10 H17 SING N N 39  
PRD_000206 O3  H18 SING N N 40  
PRD_000206 C12 H19 SING N N 41  
PRD_000206 C13 H20 SING N N 42  
PRD_000206 C15 H21 SING N N 43  
PRD_000206 N3  C17 SING N N 44  
PRD_000206 N3  H22 SING N N 45  
PRD_000206 C17 C18 SING N N 46  
PRD_000206 C17 C19 SING N N 47  
PRD_000206 C17 H23 SING N N 48  
PRD_000206 C18 O5  DOUB N N 49  
PRD_000206 C19 C20 SING N N 50  
PRD_000206 C19 H24 SING N N 51  
PRD_000206 C19 H25 SING N N 52  
PRD_000206 C20 O6  DOUB N N 53  
PRD_000206 C20 N4  SING N N 54  
PRD_000206 N4  H26 SING N N 55  
PRD_000206 N4  H27 SING N N 56  
PRD_000206 N5  C21 SING N N 57  
PRD_000206 N5  H28 SING N N 58  
PRD_000206 C21 C22 SING N N 59  
PRD_000206 C21 C23 SING N N 60  
PRD_000206 C21 H29 SING N N 61  
PRD_000206 C22 O7  DOUB N N 62  
PRD_000206 C23 C24 DOUB Y N 63  
PRD_000206 C23 C28 SING Y N 64  
PRD_000206 C24 C25 SING Y N 65  
PRD_000206 C24 H30 SING N N 66  
PRD_000206 C25 C26 DOUB Y N 67  
PRD_000206 C26 O8  SING N N 68  
PRD_000206 C26 C27 SING Y N 69  
PRD_000206 O8  H31 SING N N 70  
PRD_000206 C27 C28 DOUB Y N 71  
PRD_000206 C28 H32 SING N N 72  
PRD_000206 N6  C29 SING N N 73  
PRD_000206 N6  H33 SING N N 74  
PRD_000206 C29 C30 SING N N 75  
PRD_000206 C29 C31 SING N N 76  
PRD_000206 C29 H34 SING N N 77  
PRD_000206 C30 O9  DOUB N N 78  
PRD_000206 C31 C32 DOUB Y N 79  
PRD_000206 C31 C36 SING Y N 80  
PRD_000206 C32 C33 SING Y N 81  
PRD_000206 C32 H35 SING N N 82  
PRD_000206 C33 C34 DOUB Y N 83  
PRD_000206 C34 O10 SING N N 84  
PRD_000206 C34 C35 SING Y N 85  
PRD_000206 O10 H36 SING N N 86  
PRD_000206 C35 C36 DOUB Y N 87  
PRD_000206 C35 H37 SING N N 88  
PRD_000206 C36 H38 SING N N 89  
PRD_000206 N7  C37 SING N N 90  
PRD_000206 O11 C40 SING N N 91  
PRD_000206 C40 C38 SING Y N 92  
PRD_000206 C40 C39 DOUB Y N 93  
PRD_000206 C38 C42 DOUB Y N 94  
PRD_000206 C42 C41 SING Y N 95  
PRD_000206 C41 C43 DOUB Y N 96  
PRD_000206 C41 C44 SING N N 97  
PRD_000206 C43 C39 SING Y N 98  
PRD_000206 C39 CL2 SING N N 99  
PRD_000206 C45 O12 DOUB N N 100 
PRD_000206 C45 C37 SING N N 101 
PRD_000206 C37 C44 SING N N 102 
PRD_000206 C44 O13 SING N N 103 
PRD_000206 N7  H39 SING N N 104 
PRD_000206 C37 H40 SING N N 105 
PRD_000206 C38 H41 SING N N 106 
PRD_000206 C42 H42 SING N N 107 
PRD_000206 C43 H43 SING N N 108 
PRD_000206 C44 H44 SING N N 109 
PRD_000206 O13 H45 SING N N 110 
PRD_000206 N8  C52 SING N N 111 
PRD_000206 O14 C46 SING N N 112 
PRD_000206 C46 C47 SING Y N 113 
PRD_000206 C46 C48 DOUB Y N 114 
PRD_000206 C47 C51 DOUB Y N 115 
PRD_000206 C48 C49 SING Y N 116 
PRD_000206 C49 O15 SING N N 117 
PRD_000206 C49 C50 DOUB Y N 118 
PRD_000206 C50 C51 SING Y N 119 
PRD_000206 C51 C52 SING N N 120 
PRD_000206 C52 C53 SING N N 121 
PRD_000206 C53 O16 DOUB N N 122 
PRD_000206 C53 O17 SING N N 123 
PRD_000206 N8  H46 SING N N 124 
PRD_000206 C52 H47 SING N N 125 
PRD_000206 O14 H48 SING N N 126 
PRD_000206 C48 H49 SING N N 127 
PRD_000206 O15 H50 SING N N 128 
PRD_000206 C50 H51 SING N N 129 
PRD_000206 O17 H52 SING N N 130 
PRD_000206 C3  N2  SING N N 131 
PRD_000206 C9  N3  SING N N 132 
PRD_000206 O4  C27 SING N N 133 
PRD_000206 C18 N5  SING N N 134 
PRD_000206 C22 N6  SING N N 135 
PRD_000206 C25 O11 SING N N 136 
PRD_000206 C30 N7  SING N N 137 
PRD_000206 C33 C47 SING N N 138 
PRD_000206 C45 N8  SING N N 139 
# 
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_000206 SMILES           ACDLabs              12.01 "O=C(O)C2c8cc(O)cc(O)c8c1c(O)ccc(c1)C5C(=O)NC(C(=O)N2)C(O)c7cc(Cl)c(Oc6cc4cc(Oc3ccc(cc3Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)NC4C(=O)N5)CC(=O)N)c6O)cc7"                                                                                                                                                                                                                                                                                                             
PRD_000206 InChI            InChI                1.03  "InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/t29-,30?,39-,40-,41+,42+,43+,44-,45-/m1/s1" 
PRD_000206 InChIKey         InChI                1.03  JHIKFOISFAQTJQ-WRXFTAGKSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                            
PRD_000206 SMILES_CANONICAL CACTVS               3.370 "CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@H](NC6=O)C(O)=O)c3O)c(Cl)c2"                                                                                                                                                                                                                                                                         
PRD_000206 SMILES           CACTVS               3.370 "CN[CH](CC(C)C)C(=O)N[CH]1[CH](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[CH](O)[CH]6NC(=O)[CH](NC(=O)[CH]4NC(=O)[CH](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[CH](NC6=O)C(O)=O)c3O)c(Cl)c2"                                                                                                                                                                                                                                                                                      
PRD_000206 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](c2ccc(c(c2)Cl)Oc3cc4cc(c3O)Oc5ccc(cc5Cl)[C@H]([C@H]6C(=O)N[C@@H](c7cc(cc(c7-c8cc(ccc8O)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)O)C(=O)O)O)O)NC"                                                                                                                                                                                                                                                                       
PRD_000206 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC1C(c2ccc(c(c2)Cl)Oc3cc4cc(c3O)Oc5ccc(cc5Cl)C(C6C(=O)NC(c7cc(cc(c7-c8cc(ccc8O)C(C(=O)N6)NC(=O)C4NC(=O)C(NC1=O)CC(=O)N)O)O)C(=O)O)O)O)NC"                                                                                                                                                                                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000206 
_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,18R,19S,22R,25S,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name)" 
# 
