data_VAN
# 
_chem_comp.id                                    VAN 
_chem_comp.name                                  VANCOMYCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C66 H77 Cl2 N9 O24" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1451.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VAN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1QD8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
VAN C1     C1     C  0 1 N N N 10.547 10.252 -4.701 -11.487 5.753  1.836   C1     VAN 1   
VAN N2     N2     N  1 1 N N N 10.194 8.907  -4.114 -10.449 4.834  1.303   N2     VAN 2   
VAN C3     C3     C  0 1 N N R 8.943  8.890  -3.314 -10.028 5.134  -0.095  C3     VAN 3   
VAN C6     C6     C  0 1 N N N 8.636  7.500  -2.759 -11.254 5.131  -1.019  C6     VAN 4   
VAN C7     C7     C  0 1 N N N 9.690  6.851  -1.805 -12.067 3.821  -1.059  C7     VAN 5   
VAN C8     C8     C  0 1 N N N 9.918  7.652  -0.594 -12.565 3.402  0.324   C8     VAN 6   
VAN C9     C9     C  0 1 N N N 9.196  5.485  -1.382 -11.212 2.701  -1.661  C9     VAN 7   
VAN C4     C4     C  0 1 N N N 7.787  9.331  -4.237 -9.012  4.102  -0.559  C4     VAN 8   
VAN O5     O5     O  0 1 N N N 7.591  8.754  -5.316 -8.688  3.134  0.125   O5     VAN 9   
VAN N10    N10    N  0 1 N N N 6.952  10.319 -3.792 -8.505  4.392  -1.817  N10    VAN 10  
VAN C11    C11    C  0 1 N N R 5.873  10.834 -4.630 -7.518  3.565  -2.471  C11    VAN 11  
VAN C14    C14    C  0 1 N N R 5.573  12.372 -4.436 -6.086  4.025  -2.119  C14    VAN 12  
VAN O15    O15    O  0 1 N N N 6.789  13.131 -4.559 -5.872  5.349  -2.610  O15    VAN 13  
VAN C16    C16    C  0 1 Y N N 4.894  12.657 -3.108 -5.010  3.074  -2.611  C16    VAN 14  
VAN C17    C17    C  0 1 Y N N 3.533  12.862 -3.077 -4.109  3.423  -3.630  C17    VAN 15  
VAN C19    C19    C  0 1 Y N N 2.830  13.035 -1.860 -3.198  2.490  -4.127  C19    VAN 16  
VAN CL2    CL2    CL 0 0 N N N 1.128  13.336 -1.859 -2.043  2.998  -5.304  CL2    VAN 17  
VAN C21    C21    C  0 1 Y N N 3.552  12.977 -0.681 -3.204  1.189  -3.626  C21    VAN 18  
VAN O22    O22    O  0 1 N N N 2.862  13.033 0.571  -2.384  0.246  -4.204  O22    VAN 19  
VAN C20    C20    C  0 1 Y N N 4.936  12.830 -0.686 -4.039  0.839  -2.567  C20    VAN 20  
VAN C18    C18    C  0 1 Y N N 5.625  12.679 -1.894 -4.935  1.782  -2.062  C18    VAN 21  
VAN C12    C12    C  0 1 N N N 4.528  10.069 -4.508 -7.821  3.607  -3.972  C12    VAN 22  
VAN O13    O13    O  0 1 N N N 3.555  10.382 -5.247 -8.354  4.570  -4.520  O13    VAN 23  
VAN N24    N24    N  0 1 N N N 4.474  9.048  -3.622 -7.394  2.459  -4.626  N24    VAN 24  
VAN C25    C25    C  0 1 N N S 3.349  8.094  -3.614 -7.536  2.232  -6.066  C25    VAN 25  
VAN C28    C28    C  0 1 N N N 3.855  6.634  -3.668 -6.581  3.132  -6.842  C28    VAN 26  
VAN C29    C29    C  0 1 N N N 4.983  6.275  -2.669 -6.682  2.921  -8.336  C29    VAN 27  
VAN O30    O30    O  0 1 N N N 5.271  7.055  -1.707 -7.701  2.555  -8.913  O30    VAN 28  
VAN N31    N31    N  0 1 N N N 5.595  5.136  -2.908 -5.492  3.190  -8.978  N31    VAN 29  
VAN C26    C26    C  0 1 N N N 2.311  8.372  -2.512 -7.339  0.718  -6.230  C26    VAN 30  
VAN O27    O27    O  0 1 N N N 1.162  8.766  -2.838 -7.883  -0.076 -5.458  O27    VAN 31  
VAN N32    N32    N  0 1 N N N 2.684  8.160  -1.229 -6.516  0.324  -7.273  N32    VAN 32  
VAN C33    C33    C  0 1 N N R 1.698  8.175  -0.114 -6.031  -1.047 -7.418  C33    VAN 33  
VAN C36    C36    C  0 1 Y N N 1.731  9.466  0.742  -4.766  -1.333 -6.607  C36    VAN 34  
VAN C38    C38    C  0 1 Y N N 2.293  10.639 0.246  -4.165  -0.373 -5.780  C38    VAN 35  
VAN C40    C40    C  0 1 Y N N 2.280  11.818 0.997  -3.004  -0.663 -5.045  C40    VAN 36  
VAN C41    C41    C  0 1 Y N N 1.709  11.852 2.278  -2.387  -1.907 -5.182  C41    VAN 37  
VAN O42    O42    O  0 1 N N N 1.791  13.027 3.038  -1.234  -2.178 -4.506  O42    VAN 38  
VAN C39    C39    C  0 1 Y N N 1.152  10.673 2.771  -2.951  -2.864 -6.025  C39    VAN 39  
VAN C37    C37    C  0 1 Y N N 1.118  9.490  1.999  -4.157  -2.596 -6.693  C37    VAN 40  
VAN C34    C34    C  0 1 N N N 1.891  6.918  0.734  -5.739  -1.231 -8.905  C34    VAN 41  
VAN O35    O35    O  0 1 N N N 3.027  6.511  1.052  -5.050  -0.440 -9.546  O35    VAN 42  
VAN N43    N43    N  0 1 N N N 0.734  6.347  1.153  -6.252  -2.424 -9.401  N43    VAN 43  
VAN C44    C44    C  0 1 N N R 0.718  5.411  2.269  -5.736  -3.039 -10.617 C44    VAN 44  
VAN C47    C47    C  0 1 Y N N 0.913  3.899  2.010  -6.308  -2.472 -11.897 C47    VAN 45  
VAN C48    C48    C  0 1 Y N N 1.937  3.222  2.700  -5.426  -2.058 -12.907 C48    VAN 46  
VAN C50    C50    C  0 1 Y N N 2.013  1.800  2.726  -5.869  -1.779 -14.208 C50    VAN 47  
VAN C52    C52    C  0 1 Y N N 1.044  1.071  2.004  -7.247  -1.795 -14.455 C52    VAN 48  
VAN O53    O53    O  0 1 N N N 1.077  -0.297 2.083  -7.744  -1.517 -15.695 O53    VAN 49  
VAN C51    C51    C  0 1 Y N N 0.066  1.767  1.246  -8.146  -2.123 -13.436 C51    VAN 50  
VAN C49    C49    C  0 1 Y N N 0.006  3.153  1.237  -7.680  -2.476 -12.168 C49    VAN 51  
VAN C45    C45    C  0 1 N N N -0.704 5.507  2.917  -6.011  -4.542 -10.528 C45    VAN 52  
VAN O46    O46    O  0 1 N N N -1.666 5.899  2.216  -7.006  -4.976 -9.939  O46    VAN 53  
VAN N54    N54    N  0 1 N N N -0.869 5.098  4.194  -5.141  -5.403 -11.165 N54    VAN 54  
VAN C55    C55    C  0 1 N N S 0.141  4.679  5.156  -3.925  -5.103 -11.931 C55    VAN 55  
VAN C58    C58    C  0 1 N N R 0.062  5.532  6.465  -2.731  -5.957 -11.469 C58    VAN 56  
VAN O59    O59    O  0 1 N N N -1.202 5.301  7.112  -3.019  -7.341 -11.644 O59    VAN 57  
VAN C60    C60    C  0 1 Y N N 0.186  7.003  6.023  -2.409  -5.602 -10.022 C60    VAN 58  
VAN C61    C61    C  0 1 Y N N -0.928 7.817  5.768  -1.687  -4.426 -9.754  C61    VAN 59  
VAN C63    C63    C  0 1 Y N N -0.767 9.053  5.139  -1.596  -3.928 -8.455  C63    VAN 60  
VAN C65    C65    C  0 1 Y N N 0.505  9.503  4.765  -2.237  -4.603 -7.413  C65    VAN 61  
VAN O66    O66    O  0 1 N N N 0.640  10.736 4.091  -2.283  -4.072 -6.142  O66    VAN 62  
VAN C64    C64    C  0 1 Y N N 1.626  8.734  5.124  -2.868  -5.824 -7.643  C64    VAN 63  
VAN CL6    CL6    CL 0 0 N N N 3.260  9.299  4.751  -3.455  -6.795 -6.342  CL6    VAN 64  
VAN C62    C62    C  0 1 Y N N 1.479  7.488  5.744  -2.962  -6.315 -8.946  C62    VAN 65  
VAN C56    C56    C  0 1 N N N 0.045  3.151  5.360  -4.307  -5.275 -13.398 C56    VAN 66  
VAN O57    O57    O  0 1 N N N -1.022 2.542  5.259  -5.058  -6.164 -13.792 O57    VAN 67  
VAN N68    N68    N  0 1 N N N 1.226  2.525  5.641  -3.752  -4.284 -14.203 N68    VAN 68  
VAN C69    C69    C  0 1 N N S 1.340  1.069  5.484  -4.258  -3.978 -15.533 C69    VAN 69  
VAN C72    C72    C  0 1 Y N N 2.754  0.737  4.924  -4.100  -2.503 -15.893 C72    VAN 70  
VAN C73    C73    C  0 1 Y N N 3.049  1.131  3.577  -4.895  -1.493 -15.275 C73    VAN 71  
VAN C75    C75    C  0 1 Y N N 4.354  0.899  3.099  -4.731  -0.150 -15.672 C75    VAN 72  
VAN O79    O79    O  0 1 N N N 4.736  1.286  1.834  -5.467  0.850  -15.098 O79    VAN 73  
VAN C76    C76    C  0 1 Y N N 5.342  0.269  3.883  -3.800  0.209  -16.644 C76    VAN 74  
VAN C77    C77    C  0 1 Y N N 5.023  -0.107 5.195  -3.013  -0.768 -17.236 C77    VAN 75  
VAN O78    O78    O  0 1 N N N 5.912  -0.707 6.053  -2.098  -0.423 -18.183 O78    VAN 76  
VAN C74    C74    C  0 1 Y N N 3.724  0.123  5.713  -3.160  -2.106 -16.866 C74    VAN 77  
VAN C70    C70    C  0 1 N N N 1.069  0.287  6.838  -3.547  -4.938 -16.435 C70    VAN 78  
VAN O71    O71    O  0 1 N N N 1.149  0.912  7.924  -2.399  -5.325 -16.283 O71    VAN 79  
VAN O80    O80    O  0 1 N N N 0.816  -0.957 6.693  -4.353  -5.323 -17.455 O80    VAN 80  
VAN "C1'"  "C1'"  C  0 1 N N S 0.531  13.698 3.277  -1.257  -3.281 -3.603  "C1'"  VAN 81  
VAN "C2'"  "C2'"  C  0 1 N N R 0.710  14.741 4.322  0.129   -3.397 -2.970  "C2'"  VAN 82  
VAN "O2'"  "O2'"  O  0 1 N N N 1.130  14.111 5.593  1.088   -3.732 -3.973  "O2'"  VAN 83  
VAN "C3'"  "C3'"  C  0 1 N N S -0.540 15.533 4.586  0.153   -4.464 -1.875  "C3'"  VAN 84  
VAN "O3'"  "O3'"  O  0 1 N N N -0.277 16.595 5.573  1.380   -4.370 -1.149  "O3'"  VAN 85  
VAN "C4'"  "C4'"  C  0 1 N N S -1.042 16.132 3.206  -1.021  -4.292 -0.910  "C4'"  VAN 86  
VAN "O4'"  "O4'"  O  0 1 N N N -2.377 16.668 3.347  -1.094  -5.428 -0.052  "O4'"  VAN 87  
VAN "C5'"  "C5'"  C  0 1 N N R -1.104 15.020 2.097  -2.338  -4.149 -1.676  "C5'"  VAN 88  
VAN "O5'"  "O5'"  O  0 1 N N N 0.171  14.336 2.051  -2.248  -3.065 -2.602  "O5'"  VAN 89  
VAN "C6'"  "C6'"  C  0 1 N N N -1.402 15.530 0.692  -3.507  -3.860 -0.741  "C6'"  VAN 90  
VAN "O6'"  "O6'"  O  0 1 N N N -0.569 16.548 0.376  -4.684  -3.730 -1.517  "O6'"  VAN 91  
VAN C1B    'C1"'  C  0 1 N N S 2.257  14.721 6.276  2.086   -2.724 -4.091  C1B    VAN 92  
VAN C2B    'C2"'  C  0 1 N N N 2.306  14.185 7.679  3.430   -3.344 -4.488  C2B    VAN 93  
VAN C3B    'C3"'  C  0 1 N N S 2.944  12.748 7.709  3.484   -3.748 -5.973  C3B    VAN 94  
VAN "N3'"  'N3"'  N  1 1 N N N 3.299  12.467 9.180  4.921   -4.035 -6.309  "N3'"  VAN 95  
VAN C3M    C3M    C  0 1 N N N 1.984  11.666 7.345  2.723   -5.051 -6.257  C3M    VAN 96  
VAN C4B    'C4"'  C  0 1 N N S 4.215  12.724 6.871  2.985   -2.587 -6.857  C4B    VAN 97  
VAN O4B    'O4"'  O  0 1 N N N 5.039  13.761 7.572  3.901   -1.489 -6.797  O4B    VAN 98  
VAN C5B    'C5"'  C  0 1 N N S 3.957  13.169 5.430  1.620   -2.080 -6.359  C5B    VAN 99  
VAN O5B    'O5"'  O  0 1 N N N 3.430  14.540 5.484  1.705   -1.678 -4.986  O5B    VAN 100 
VAN C5M    C5M    C  0 1 N N N 5.136  13.079 4.500  1.129   -0.872 -7.151  C5M    VAN 101 
VAN H11A   1H1    H  0 0 N N N 11.486 10.264 -5.301 -11.063 6.759  1.857   H11A   VAN 102 
VAN H12    2H1    H  0 1 N N N 9.696  10.646 -5.304 -12.350 5.705  1.169   H12    VAN 103 
VAN H13    3H1    H  0 1 N N N 10.589 11.025 -3.899 -11.747 5.416  2.841   H13    VAN 104 
VAN HN21   1HN2   H  0 0 N N N 10.155 8.199  -4.847 -9.622  4.865  1.914   HN21   VAN 105 
VAN HN22   2HN2   H  0 0 N N N 10.972 8.545  -3.562 -10.796 3.868  1.346   HN22   VAN 106 
VAN H3     H3     H  0 1 N N N 9.063  9.578  -2.445 -9.546  6.117  -0.061  H3     VAN 107 
VAN H61A   1H6    H  0 0 N N N 7.642  7.517  -2.252 -10.928 5.373  -2.040  H61A   VAN 108 
VAN H62A   2H6    H  0 0 N N N 8.427  6.804  -3.604 -11.923 5.951  -0.724  H62A   VAN 109 
VAN H7     H7     H  0 1 N N N 10.651 6.785  -2.365 -12.937 3.953  -1.714  H7     VAN 110 
VAN H81    1H8    H  0 1 N N N 10.670 7.189  0.086  -13.072 2.432  0.277   H81    VAN 111 
VAN H82    2H8    H  0 1 N N N 10.200 8.699  -0.852 -13.285 4.123  0.724   H82    VAN 112 
VAN H83    3H8    H  0 1 N N N 8.960  7.852  -0.058 -11.737 3.316  1.035   H83    VAN 113 
VAN H91    1H9    H  0 1 N N N 9.948  5.022  -0.701 -10.874 2.968  -2.668  H91    VAN 114 
VAN H92    2H9    H  0 1 N N N 8.178  5.523  -0.927 -11.787 1.772  -1.738  H92    VAN 115 
VAN H93    3H9    H  0 1 N N N 8.953  4.832  -2.253 -10.327 2.502  -1.047  H93    VAN 116 
VAN HN0    HN0    H  0 1 N N N 7.131  10.666 -2.849 -8.842  5.220  -2.299  HN0    VAN 117 
VAN H11    H11    H  0 1 N N N 6.290  10.665 -5.649 -7.701  2.549  -2.103  H11    VAN 118 
VAN H14    H14    H  0 1 N N N 4.864  12.683 -5.238 -5.988  4.096  -1.028  H14    VAN 119 
VAN HO5    HO5    H  0 1 N N N 6.608  14.056 -4.442 -6.272  5.949  -1.963  HO5    VAN 120 
VAN H17    H17    H  0 1 N N N 2.998  12.888 -4.041 -4.122  4.413  -4.078  H17    VAN 121 
VAN H20    H20    H  0 1 N N N 5.487  12.833 0.269  -4.025  -0.166 -2.156  H20    VAN 122 
VAN H18    H18    H  0 1 N N N 6.723  12.579 -1.889 -5.606  1.490  -1.258  H18    VAN 123 
VAN HN4    HN4    H  0 1 N N N 5.261  8.998  -2.976 -6.962  1.723  -4.075  HN4    VAN 124 
VAN H25    H25    H  0 1 N N N 2.771  8.256  -4.553 -8.566  2.473  -6.350  H25    VAN 125 
VAN H281   1H28   H  0 0 N N N 2.999  5.930  -3.543 -5.554  2.926  -6.525  H281   VAN 126 
VAN H282   2H28   H  0 0 N N N 4.172  6.379  -4.706 -6.808  4.178  -6.617  H282   VAN 127 
VAN HN11   1HN1   H  0 0 N N N 5.364  4.510  -3.679 -4.688  3.489  -8.437  HN11   VAN 128 
VAN HN12   2HN1   H  0 0 N N N 6.337  4.899  -2.250 -5.409  3.092  -9.985  HN12   VAN 129 
VAN HN3    HN3    H  0 1 N N N 3.682  7.993  -1.105 -6.139  1.024  -7.905  HN3    VAN 130 
VAN H33    H33    H  0 1 N N N 0.678  8.174  -0.565 -6.822  -1.725 -7.077  H33    VAN 131 
VAN H38    H38    H  0 1 N N N 2.754  10.634 -0.755 -4.601  0.618  -5.714  H38    VAN 132 
VAN H37    H37    H  0 1 N N N 0.613  8.585  2.377  -4.621  -3.366 -7.306  H37    VAN 133 
VAN HN43   3HN4   H  0 0 N N N -0.105 6.615  0.640  -6.894  -2.964 -8.827  HN43   VAN 134 
VAN H44    H44    H  0 1 N N N 1.604  5.726  2.866  -4.659  -2.860 -10.569 H44    VAN 135 
VAN H48    H48    H  0 1 N N N 2.696  3.819  3.232  -4.358  -2.020 -12.694 H48    VAN 136 
VAN HO3    HO3    H  0 1 N N N 0.424  -0.787 1.597  -7.243  -1.999 -16.370 HO3    VAN 137 
VAN H51    H51    H  0 1 N N N -0.672 1.211  0.643  -9.212  -2.136 -13.645 H51    VAN 138 
VAN H49    H49    H  0 1 N N N -0.756 3.657  0.620  -8.393  -2.788 -11.409 H49    VAN 139 
VAN HN5    HN5    H  0 1 N N N -1.854 5.106  4.458  -5.391  -6.386 -11.116 HN5    VAN 140 
VAN H55    H55    H  0 1 N N N 1.165  4.877  4.764  -3.658  -4.057 -11.780 H55    VAN 141 
VAN H58    H58    H  0 1 N N N 0.866  5.264  7.189  -1.855  -5.746 -12.094 H58    VAN 142 
VAN HO9    HO9    H  0 1 N N N -1.250 5.819  7.906  -2.198  -7.758 -11.947 HO9    VAN 143 
VAN H61    H61    H  0 1 N N N -1.936 7.483  6.063  -1.250  -3.854 -10.569 H61    VAN 144 
VAN H63    H63    H  0 1 N N N -1.652 9.679  4.935  -1.075  -2.992 -8.276  H63    VAN 145 
VAN H62    H62    H  0 1 N N N 2.370  6.895  6.009  -3.535  -7.223 -9.116  H62    VAN 146 
VAN HN8    HN8    H  0 1 N N N 1.991  3.120  5.955  -3.028  -3.683 -13.820 HN8    VAN 147 
VAN H69    H69    H  0 1 N N N 0.554  0.729  4.769  -5.320  -4.248 -15.588 H69    VAN 148 
VAN HO7    HO7    H  0 1 N N N 5.615  1.129  1.511  -6.381  0.811  -15.417 HO7    VAN 149 
VAN H76    H76    H  0 1 N N N 6.348  0.073  3.476  -3.689  1.249  -16.933 H76    VAN 150 
VAN HO8    HO8    H  0 1 N N N 5.695  -0.961 6.942  -1.528  -1.180 -18.393 HO8    VAN 151 
VAN H74    H74    H  0 1 N N N 3.465  -0.179 6.741  -2.519  -2.832 -17.359 H74    VAN 152 
VAN HO0    HO0    H  0 1 N N N 0.653  -1.425 7.503  -3.904  -5.951 -18.060 HO0    VAN 153 
VAN "H1'"  "H1'"  H  0 1 N N N -0.248 12.976 3.615  -1.500  -4.178 -4.188  "H1'"  VAN 154 
VAN "H2'"  "H2'"  H  0 1 N N N 1.487  15.439 3.935  0.438   -2.429 -2.557  "H2'"  VAN 155 
VAN "H3'"  "H3'"  H  0 1 N N N -1.333 14.878 5.016  0.141   -5.469 -2.314  "H3'"  VAN 156 
VAN "HO3'" "'HO3" H  0 0 N N N -1.067 17.095 5.739  2.041   -4.038 -1.774  "HO3'" VAN 157 
VAN "H4'"  "H4'"  H  0 1 N N N -0.320 16.929 2.913  -0.852  -3.411 -0.278  "H4'"  VAN 158 
VAN "HO4'" "'HO4" H  0 0 N N N -2.677 17.026 2.520  -1.614  -6.097 -0.524  "HO4'" VAN 159 
VAN "H5'"  "H5'"  H  0 1 N N N -1.950 14.354 2.386  -2.568  -5.074 -2.222  "H5'"  VAN 160 
VAN "H6'1" "1H6'" H  0 0 N N N -1.364 14.711 -0.064 -3.329  -2.931 -0.199  "H6'1" VAN 161 
VAN "H6'2" "2H6'" H  0 0 N N N -2.472 15.816 0.571  -3.631  -4.680 -0.034  "H6'2" VAN 162 
VAN "HO6'" "'HO6" H  0 0 N N N -0.754 16.865 -0.499 -4.424  -3.830 -2.449  "HO6'" VAN 163 
VAN H1B    'H1"'  H  0 1 N N N 2.160  15.826 6.388  2.186   -2.273 -3.099  H1B    VAN 164 
VAN "H2'1" '1H2"' H  0 0 N N N 2.833  14.884 8.368  4.212   -2.596 -4.299  "H2'1" VAN 165 
VAN "H2'2" '2H2"' H  0 0 N N N 1.300  14.199 8.160  3.647   -4.212 -3.853  "H2'2" VAN 166 
VAN HN31   1HN3   H  0 0 N N N 3.712  11.534 9.199  5.468   -4.095 -5.453  HN31   VAN 167 
VAN HN32   2HN3   H  0 0 N N N 3.892  13.183 9.598  5.293   -3.288 -6.892  HN32   VAN 168 
VAN HN33   3HN3   H  0 0 N N N 2.508  12.573 9.815  4.987   -4.917 -6.811  HN33   VAN 169 
VAN H3M1   1H3M   H  0 0 N N N 2.436  10.647 7.366  2.855   -5.352 -7.301  H3M1   VAN 170 
VAN H3M2   2H3M   H  0 0 N N N 1.076  11.709 7.990  3.090   -5.858 -5.617  H3M2   VAN 171 
VAN H3M3   3H3M   H  0 0 N N N 1.515  11.870 6.354  1.653   -4.920 -6.069  H3M3   VAN 172 
VAN H4B    'H4"'  H  0 1 N N N 4.675  11.711 6.793  2.917   -2.897 -7.906  H4B    VAN 173 
VAN HO4A   '"HO4' H  0 0 N N N 5.832  13.746 7.049  4.214   -1.348 -7.702  HO4A   VAN 174 
VAN H5B    'H5"'  H  0 1 N N N 3.226  12.452 4.986  0.864   -2.869 -6.449  H5B    VAN 175 
VAN H5M1   1H5M   H  0 0 N N N 4.948  13.403 3.449  1.975   -0.297 -7.539  H5M1   VAN 176 
VAN H5M2   2H5M   H  0 0 N N N 5.999  13.643 4.923  0.512   -1.191 -7.997  H5M2   VAN 177 
VAN H5M3   3H5M   H  0 0 N N N 5.551  12.044 4.510  0.528   -0.214 -6.515  H5M3   VAN 178 
# 
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 
VAN C1    N2     SING N N 1   
VAN C1    H11A   SING N N 2   
VAN C1    H12    SING N N 3   
VAN C1    H13    SING N N 4   
VAN N2    C3     SING N N 5   
VAN N2    HN21   SING N N 6   
VAN N2    HN22   SING N N 7   
VAN C3    C6     SING N N 8   
VAN C3    C4     SING N N 9   
VAN C3    H3     SING N N 10  
VAN C6    C7     SING N N 11  
VAN C6    H61A   SING N N 12  
VAN C6    H62A   SING N N 13  
VAN C7    C8     SING N N 14  
VAN C7    C9     SING N N 15  
VAN C7    H7     SING N N 16  
VAN C8    H81    SING N N 17  
VAN C8    H82    SING N N 18  
VAN C8    H83    SING N N 19  
VAN C9    H91    SING N N 20  
VAN C9    H92    SING N N 21  
VAN C9    H93    SING N N 22  
VAN C4    O5     DOUB N N 23  
VAN C4    N10    SING N N 24  
VAN N10   C11    SING N N 25  
VAN N10   HN0    SING N N 26  
VAN C11   C14    SING N N 27  
VAN C11   C12    SING N N 28  
VAN C11   H11    SING N N 29  
VAN C14   O15    SING N N 30  
VAN C14   C16    SING N N 31  
VAN C14   H14    SING N N 32  
VAN O15   HO5    SING N N 33  
VAN C16   C17    DOUB Y N 34  
VAN C16   C18    SING Y N 35  
VAN C17   C19    SING Y N 36  
VAN C17   H17    SING N N 37  
VAN C19   CL2    SING N N 38  
VAN C19   C21    DOUB Y N 39  
VAN C21   O22    SING N N 40  
VAN C21   C20    SING Y N 41  
VAN O22   C40    SING N N 42  
VAN C20   C18    DOUB Y N 43  
VAN C20   H20    SING N N 44  
VAN C18   H18    SING N N 45  
VAN C12   O13    DOUB N N 46  
VAN C12   N24    SING N N 47  
VAN N24   C25    SING N N 48  
VAN N24   HN4    SING N N 49  
VAN C25   C28    SING N N 50  
VAN C25   C26    SING N N 51  
VAN C25   H25    SING N N 52  
VAN C28   C29    SING N N 53  
VAN C28   H281   SING N N 54  
VAN C28   H282   SING N N 55  
VAN C29   O30    DOUB N N 56  
VAN C29   N31    SING N N 57  
VAN N31   HN11   SING N N 58  
VAN N31   HN12   SING N N 59  
VAN C26   O27    DOUB N N 60  
VAN C26   N32    SING N N 61  
VAN N32   C33    SING N N 62  
VAN N32   HN3    SING N N 63  
VAN C33   C36    SING N N 64  
VAN C33   C34    SING N N 65  
VAN C33   H33    SING N N 66  
VAN C36   C38    DOUB Y N 67  
VAN C36   C37    SING Y N 68  
VAN C38   C40    SING Y N 69  
VAN C38   H38    SING N N 70  
VAN C40   C41    DOUB Y N 71  
VAN C41   O42    SING N N 72  
VAN C41   C39    SING Y N 73  
VAN O42   "C1'"  SING N N 74  
VAN C39   C37    DOUB Y N 75  
VAN C39   O66    SING N N 76  
VAN C37   H37    SING N N 77  
VAN C34   O35    DOUB N N 78  
VAN C34   N43    SING N N 79  
VAN N43   C44    SING N N 80  
VAN N43   HN43   SING N N 81  
VAN C44   C47    SING N N 82  
VAN C44   C45    SING N N 83  
VAN C44   H44    SING N N 84  
VAN C47   C48    DOUB Y N 85  
VAN C47   C49    SING Y N 86  
VAN C48   C50    SING Y N 87  
VAN C48   H48    SING N N 88  
VAN C50   C52    DOUB Y N 89  
VAN C50   C73    SING N N 90  
VAN C52   O53    SING N N 91  
VAN C52   C51    SING Y N 92  
VAN O53   HO3    SING N N 93  
VAN C51   C49    DOUB Y N 94  
VAN C51   H51    SING N N 95  
VAN C49   H49    SING N N 96  
VAN C45   O46    DOUB N N 97  
VAN C45   N54    SING N N 98  
VAN N54   C55    SING N N 99  
VAN N54   HN5    SING N N 100 
VAN C55   C58    SING N N 101 
VAN C55   C56    SING N N 102 
VAN C55   H55    SING N N 103 
VAN C58   O59    SING N N 104 
VAN C58   C60    SING N N 105 
VAN C58   H58    SING N N 106 
VAN O59   HO9    SING N N 107 
VAN C60   C61    DOUB Y N 108 
VAN C60   C62    SING Y N 109 
VAN C61   C63    SING Y N 110 
VAN C61   H61    SING N N 111 
VAN C63   C65    DOUB Y N 112 
VAN C63   H63    SING N N 113 
VAN C65   O66    SING N N 114 
VAN C65   C64    SING Y N 115 
VAN C64   CL6    SING N N 116 
VAN C64   C62    DOUB Y N 117 
VAN C62   H62    SING N N 118 
VAN C56   O57    DOUB N N 119 
VAN C56   N68    SING N N 120 
VAN N68   C69    SING N N 121 
VAN N68   HN8    SING N N 122 
VAN C69   C72    SING N N 123 
VAN C69   C70    SING N N 124 
VAN C69   H69    SING N N 125 
VAN C72   C73    DOUB Y N 126 
VAN C72   C74    SING Y N 127 
VAN C73   C75    SING Y N 128 
VAN C75   O79    SING N N 129 
VAN C75   C76    DOUB Y N 130 
VAN O79   HO7    SING N N 131 
VAN C76   C77    SING Y N 132 
VAN C76   H76    SING N N 133 
VAN C77   O78    SING N N 134 
VAN C77   C74    DOUB Y N 135 
VAN O78   HO8    SING N N 136 
VAN C74   H74    SING N N 137 
VAN C70   O71    DOUB N N 138 
VAN C70   O80    SING N N 139 
VAN O80   HO0    SING N N 140 
VAN "C1'" "C2'"  SING N N 141 
VAN "C1'" "O5'"  SING N N 142 
VAN "C1'" "H1'"  SING N N 143 
VAN "C2'" "O2'"  SING N N 144 
VAN "C2'" "C3'"  SING N N 145 
VAN "C2'" "H2'"  SING N N 146 
VAN "O2'" C1B    SING N N 147 
VAN "C3'" "O3'"  SING N N 148 
VAN "C3'" "C4'"  SING N N 149 
VAN "C3'" "H3'"  SING N N 150 
VAN "O3'" "HO3'" SING N N 151 
VAN "C4'" "O4'"  SING N N 152 
VAN "C4'" "C5'"  SING N N 153 
VAN "C4'" "H4'"  SING N N 154 
VAN "O4'" "HO4'" SING N N 155 
VAN "C5'" "O5'"  SING N N 156 
VAN "C5'" "C6'"  SING N N 157 
VAN "C5'" "H5'"  SING N N 158 
VAN "C6'" "O6'"  SING N N 159 
VAN "C6'" "H6'1" SING N N 160 
VAN "C6'" "H6'2" SING N N 161 
VAN "O6'" "HO6'" SING N N 162 
VAN C1B   C2B    SING N N 163 
VAN C1B   O5B    SING N N 164 
VAN C1B   H1B    SING N N 165 
VAN C2B   C3B    SING N N 166 
VAN C2B   "H2'1" SING N N 167 
VAN C2B   "H2'2" SING N N 168 
VAN C3B   "N3'"  SING N N 169 
VAN C3B   C3M    SING N N 170 
VAN C3B   C4B    SING N N 171 
VAN "N3'" HN31   SING N N 172 
VAN "N3'" HN32   SING N N 173 
VAN "N3'" HN33   SING N N 174 
VAN C3M   H3M1   SING N N 175 
VAN C3M   H3M2   SING N N 176 
VAN C3M   H3M3   SING N N 177 
VAN C4B   O4B    SING N N 178 
VAN C4B   C5B    SING N N 179 
VAN C4B   H4B    SING N N 180 
VAN O4B   HO4A   SING N N 181 
VAN C5B   O5B    SING N N 182 
VAN C5B   C5M    SING N N 183 
VAN C5B   H5B    SING N N 184 
VAN C5M   H5M1   SING N N 185 
VAN C5M   H5M2   SING N N 186 
VAN C5M   H5M3   SING N N 187 
# 
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 
VAN SMILES           ACDLabs              10.04 
O=C(O)C3c1cc(O)cc(O)c1c2c(O)ccc(c2)C9C(=O)NC(C(=O)N3)C(O)c%10ccc(Oc8c(OC5OC(CO)C(O)C(O)C5OC4OC(C)C(O)C([NH3+])(C)C4)c7Oc6ccc(cc6Cl)C(O)C(NC(=O)C([NH2+]C)CC(C)C)C(=O)NC(C(=O)NC(c(c7)c8)C(=O)N9)CC(=O)N)c(Cl)c%10 
VAN InChI            InChI                1.02b 
;InChI=1/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p+2/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1/fC66H77Cl2N9O24/h70-77,94H,69H2/q+2
;
VAN InChIKey         InChI                1.02b MYPYJXKWCTUITO-JIUMHQLRDL 
VAN SMILES_CANONICAL CACTVS               3.341 
;C[NH2+][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@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)([NH3+])[C@H](O)[C@H](C)O%10)c(Cl)c2
;
VAN SMILES           CACTVS               3.341 
C[NH2+][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[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O[CH]%10C[C](C)([NH3+])[CH](O)[CH](C)O%10)c(Cl)c2 
VAN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
;C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)[NH2+]C)O)CO)O)O)(C)[NH3+])O
;
VAN SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(CC(O1)OC2C(C(C(OC2Oc3c4cc5cc3Oc6ccc(cc6Cl)C(C(C(=O)NC(C(=O)NC5C(=O)NC7c8ccc(c(c8)-c9c(cc(cc9O)O)C(NC(=O)C(C(c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)C(CC(C)C)[NH2+]C)O)CO)O)O)(C)[NH3+])O 
# 
_pdbx_chem_comp_identifier.comp_id           VAN 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;(2S,3S,4S,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-{[(2R)-4-methyl-2-(methylammonio)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-pentadecaen-48-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-2,4-dimethyltetrahydro-2H-pyran-4-aminium (non-preferred name)
;
# 
