data_VAX
# 
_chem_comp.id                                    VAX 
_chem_comp.name                                  "4-EPI-VANCOSAMINYL DERIVATIVE OF VANCOMYCIN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C73 H91 Cl2 N10 O26" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    3 
_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                        1595.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VAX 
_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        1GAC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
VAX C1     C1     C  0 1 N N N 3.083  11.685 1.415  11.081 3.197   1.687   C1     VAX 1   
VAX N2     N2     N  1 1 N N N 3.700  11.556 0.100  12.026 2.067   1.494   N2     VAX 2   
VAX C3     C3     C  0 1 N N R 3.108  10.440 -0.630 11.539 0.766   2.034   C3     VAX 3   
VAX C6     C6     C  0 1 N N N 3.729  10.264 -2.016 12.627 -0.305  1.871   C6     VAX 4   
VAX C7     C7     C  0 1 N N N 5.226  9.961  -1.958 12.257 -1.724  2.348   C7     VAX 5   
VAX C8     C8     C  0 1 N N N 5.493  8.669  -1.189 11.007 -2.265  1.653   C8     VAX 6   
VAX C9     C9     C  0 1 N N N 5.803  9.866  -3.371 12.042 -1.718  3.865   C9     VAX 7   
VAX C4     C4     C  0 1 N N N 1.602  10.642 -0.807 10.271 0.348   1.304   C4     VAX 8   
VAX O5     O5     O  0 1 N N N 1.143  11.675 -1.279 9.810  0.982   0.358   O5     VAX 9   
VAX N10    N10    N  0 1 N N N 0.867  9.591  -0.396 9.713  -0.804  1.837   N10    VAX 10  
VAX C11    C11    C  0 1 N N R -0.579 9.665  -0.534 8.501  -1.395  1.323   C11    VAX 11  
VAX C14    C14    C  0 1 N N R -1.273 9.702  0.839  7.255  -0.825  2.033   C14    VAX 12  
VAX O15    O15    O  0 1 N N N -0.777 10.775 1.597  7.213  -1.264  3.391   O15    VAX 13  
VAX C16    C16    C  0 1 Y N N -1.074 8.430  1.600  5.965  -1.163  1.310   C16    VAX 14  
VAX C17    C17    C  0 1 Y N N -2.206 7.604  1.943  5.683  -0.531  0.086   C17    VAX 15  
VAX C19    C19    C  0 1 Y N N -1.988 6.331  2.567  4.569  -0.896  -0.669  C19    VAX 16  
VAX CL2    CL2    CL 0 0 N N N -3.341 5.322  2.945  4.304  -0.129  -2.191  CL2    VAX 17  
VAX C21    C21    C  0 1 Y N N -0.660 5.869  2.847  3.731  -1.906  -0.205  C21    VAX 18  
VAX O22    O22    O  0 1 N N N -0.439 4.556  3.253  2.703  -2.332  -1.014  O22    VAX 19  
VAX C20    C20    C  0 1 Y N N 0.463  6.728  2.578  3.943  -2.489  1.046   C20    VAX 20  
VAX C18    C18    C  0 1 Y N N 0.257  8.005  1.956  5.065  -2.126  1.793   C18    VAX 21  
VAX C12    C12    C  0 1 N N N -1.084 8.550  -1.479 8.658  -2.910  1.465   C12    VAX 22  
VAX O13    O13    O  0 1 N N N -2.108 8.715  -2.132 9.343  -3.429  2.344   O13    VAX 23  
VAX N24    N24    N  0 1 N N N -0.335 7.421  -1.541 7.919  -3.612  0.521   N24    VAX 24  
VAX C25    C25    C  0 1 N N S -0.790 6.408  -2.485 7.888  -5.072  0.441   C25    VAX 25  
VAX C28    C28    C  0 1 N N N 0.056  6.512  -3.755 7.109  -5.666  1.609   C28    VAX 26  
VAX C29    C29    C  0 1 N N N 0.030  7.942  -4.295 7.083  -7.178  1.569   C29    VAX 27  
VAX O30    O30    O  0 1 N N N -0.983 8.437  -4.774 7.610  -7.854  0.690   O30    VAX 28  
VAX N31    N31    N  0 1 N N N 1.219  8.563  -4.184 6.398  -7.712  2.639   N31    VAX 29  
VAX C26    C26    C  0 1 N N N -0.700 4.966  -1.959 7.373  -5.377  -0.971  C26    VAX 30  
VAX O27    O27    O  0 1 N N N -1.701 4.333  -1.644 7.955  -4.921  -1.959  O27    VAX 31  
VAX N32    N32    N  0 1 N N N 0.557  4.482  -1.925 6.206  -6.118  -1.041  N32    VAX 32  
VAX C33    C33    C  0 1 N N R 0.732  3.102  -1.492 5.446  -6.328  -2.277  C33    VAX 33  
VAX C36    C36    C  0 1 Y N N 0.844  2.930  0.008  4.126  -5.572  -2.235  C36    VAX 34  
VAX C38    C38    C  0 1 Y N N 0.175  3.846  0.873  4.056  -4.290  -1.667  C38    VAX 35  
VAX C40    C40    C  0 1 Y N N 0.200  3.699  2.323  2.848  -3.574  -1.610  C40    VAX 36  
VAX C41    C41    C  0 1 Y N N 0.909  2.576  2.877  1.705  -4.099  -2.215  C41    VAX 37  
VAX O42    O42    O  0 1 N N N 0.932  2.402  4.243  0.529  -3.412  -2.169  O42    VAX 38  
VAX C39    C39    C  0 1 Y N N 1.594  1.624  2.045  1.774  -5.337  -2.854  C39    VAX 39  
VAX C37    C37    C  0 1 Y N N 1.572  1.844  0.605  2.967  -6.084  -2.825  C37    VAX 40  
VAX C34    C34    C  0 1 N N N 1.935  2.447  -2.202 5.294  -7.845  -2.336  C34    VAX 41  
VAX O35    O35    O  0 1 N N N 2.921  3.083  -2.554 4.836  -8.490  -1.392  O35    VAX 42  
VAX N43    N43    N  0 1 N N N 1.751  1.122  -2.363 5.745  -8.402  -3.530  N43    VAX 43  
VAX C44    C44    C  0 1 N N R 2.794  0.296  -2.936 5.825  -9.843  -3.730  C44    VAX 44  
VAX C47    C47    C  0 1 Y N N 3.259  0.620  -4.322 7.120  -10.280 -4.393  C47    VAX 45  
VAX C48    C48    C  0 1 Y N N 4.656  0.869  -4.483 7.488  -9.774  -5.648  C48    VAX 46  
VAX C50    C50    C  0 1 Y N N 5.254  1.038  -5.754 8.486  -10.384 -6.422  C50    VAX 47  
VAX C52    C52    C  0 1 Y N N 4.425  0.998  -6.920 9.251  -11.402 -5.838  C52    VAX 48  
VAX O53    O53    O  0 1 N N N 4.987  1.179  -8.168 10.302 -11.963 -6.503  O53    VAX 49  
VAX C51    C51    C  0 1 Y N N 3.003  0.767  -6.800 8.967  -11.846 -4.545  C51    VAX 50  
VAX C49    C49    C  0 1 Y N N 2.420  0.573  -5.493 7.888  -11.310 -3.839  C49    VAX 51  
VAX C45    C45    C  0 1 N N N 2.401  -1.191 -2.893 4.633  -10.421 -4.511  C45    VAX 52  
VAX O46    O46    O  0 1 N N N 1.244  -1.508 -3.129 4.186  -11.534 -4.220  O46    VAX 53  
VAX N54    N54    N  0 1 N N N 3.361  -2.111 -2.602 4.271  -9.722  -5.657  N54    VAX 54  
VAX C55    C55    C  0 1 N N S 4.777  -1.894 -2.298 3.405  -10.307 -6.693  C55    VAX 55  
VAX C58    C58    C  0 1 N N R 5.102  -2.711 -1.041 2.603  -9.245  -7.485  C58    VAX 56  
VAX O59    O59    O  0 1 N N N 4.645  -4.037 -1.161 3.480  -8.538  -8.365  O59    VAX 57  
VAX C60    C60    C  0 1 Y N N 4.423  -1.996 0.101  1.868  -8.272  -6.577  C60    VAX 58  
VAX C61    C61    C  0 1 Y N N 3.265  -2.526 0.784  2.057  -6.884  -6.687  C61    VAX 59  
VAX C63    C63    C  0 1 Y N N 2.547  -1.708 1.736  1.552  -6.021  -5.719  C63    VAX 60  
VAX C65    C65    C  0 1 Y N N 2.977  -0.357 1.986  0.870  -6.551  -4.623  C65    VAX 61  
VAX O66    O66    O  0 1 N N N 2.208  0.540  2.728  0.630  -5.771  -3.511  O66    VAX 62  
VAX C64    C64    C  0 1 Y N N 4.170  0.131  1.362  0.536  -7.902  -4.573  C64    VAX 63  
VAX CL6    CL6    CL 0 0 N N N 4.717  1.736  1.705  -0.395 -8.560  -3.281  CL6    VAX 64  
VAX C62    C62    C  0 1 Y N N 4.895  -0.677 0.432  1.033  -8.757  -5.555  C62    VAX 65  
VAX C56    C56    C  0 1 N N N 5.656  -2.154 -3.534 4.261  -11.176 -7.629  C56    VAX 66  
VAX O57    O57    O  0 1 N N N 5.557  -3.167 -4.217 3.788  -12.155 -8.204  O57    VAX 67  
VAX N68    N68    N  0 1 N N N 6.512  -1.127 -3.754 5.536  -10.675 -7.844  N68    VAX 68  
VAX C69    C69    C  0 1 N N S 7.402  -1.093 -4.887 6.555  -11.292 -8.679  C69    VAX 69  
VAX C72    C72    C  0 1 Y N N 7.741  0.321  -5.403 7.779  -10.399 -8.871  C72    VAX 70  
VAX C73    C73    C  0 1 Y N N 6.722  1.273  -5.820 8.670  -9.999  -7.832  C73    VAX 71  
VAX C75    C75    C  0 1 Y N N 7.098  2.562  -6.301 9.775  -9.187  -8.157  C75    VAX 72  
VAX O79    O79    O  0 1 N N N 6.120  3.455  -6.692 10.673 -8.803  -7.199  O79    VAX 73  
VAX C76    C76    C  0 1 Y N N 8.475  2.947  -6.375 10.004 -8.766  -9.465  C76    VAX 74  
VAX C77    C77    C  0 1 Y N N 9.498  2.029  -5.971 9.133  -9.146  -10.478 C77    VAX 75  
VAX O78    O78    O  0 1 N N N 10.827 2.394  -6.040 9.351  -8.729  -11.754 O78    VAX 76  
VAX C74    C74    C  0 1 Y N N 9.130  0.728  -5.492 8.034  -9.953  -10.184 C74    VAX 77  
VAX C70    C70    C  0 1 N N N 8.635  -1.915 -4.454 6.928  -12.618 -8.083  C70    VAX 78  
VAX O71    O71    O  0 1 N N N 9.102  -2.740 -5.238 6.518  -13.047 -7.015  O71    VAX 79  
VAX O80    O80    O  0 1 N N N 9.100  -1.711 -3.328 7.789  -13.281 -8.893  O80    VAX 80  
VAX C81    C81    C  0 1 N N R 5.146  -4.874 -0.146 2.808  -8.131  -9.551  C81    VAX 81  
VAX O82    O82    O  0 1 N N N 6.543  -4.727 -0.065 2.778  -9.151  -10.548 O82    VAX 82  
VAX C83    C83    C  0 1 N N S 7.178  -5.042 -1.278 4.037  -9.387  -11.182 C83    VAX 83  
VAX C84    C84    C  0 1 N N N 8.639  -4.596 -1.214 3.840  -10.566 -12.132 C84    VAX 84  
VAX C85    C85    C  0 1 N N R 7.045  -6.546 -1.482 4.502  -8.120  -11.917 C85    VAX 85  
VAX O86    O86    O  0 1 N N N 7.749  -6.944 -2.631 5.754  -8.344  -12.557 O86    VAX 86  
VAX C87    C87    C  0 1 N N S 5.572  -6.907 -1.633 4.618  -6.934  -10.938 C87    VAX 87  
VAX N88    N88    N  1 1 N N N 5.432  -8.358 -1.649 4.740  -5.676  -11.763 N88    VAX 88  
VAX C89    C89    C  0 1 N N N 5.054  -6.354 -2.962 5.887  -6.981  -10.074 C89    VAX 89  
VAX C90    C90    C  0 1 N N N 4.782  -6.335 -0.448 3.325  -6.800  -10.109 C90    VAX 90  
VAX "C1'"  "C1'"  C  0 1 N N S 1.665  3.440  4.857  -0.058 -3.049  -3.416  "C1'"  VAX 91  
VAX "C2'"  "C2'"  C  0 1 N N R 1.453  3.309  6.356  -1.357 -2.298  -3.123  "C2'"  VAX 92  
VAX "O2'"  "O2'"  O  0 1 N N N 0.103  3.602  6.620  -2.287 -3.179  -2.494  "O2'"  VAX 93  
VAX "C3'"  "C3'"  C  0 1 N N S 2.328  4.288  7.133  -1.978 -1.739  -4.403  "C3'"  VAX 94  
VAX "O3'"  "O3'"  O  0 1 N N N 2.313  3.915  8.488  -3.041 -0.847  -4.063  "O3'"  VAX 95  
VAX "C4'"  "C4'"  C  0 1 N N S 3.766  4.278  6.610  -0.940 -0.993  -5.242  "C4'"  VAX 96  
VAX "O4'"  "O4'"  O  0 1 N N N 4.450  5.402  7.102  -1.496 -0.692  -6.519  "O4'"  VAX 97  
VAX "C5'"  "C5'"  C  0 1 N N R 3.819  4.310  5.087  0.321  -1.841  -5.425  "C5'"  VAX 98  
VAX "O5'"  "O5'"  O  0 1 N N N 3.031  3.265  4.571  0.842  -2.222  -4.150  "O5'"  VAX 99  
VAX "C6'"  "C6'"  C  0 1 N N N 5.257  4.110  4.620  1.416  -1.074  -6.159  "C6'"  VAX 100 
VAX "O6'"  "O6'"  O  0 1 N N N 5.779  2.907  5.126  2.550  -1.913  -6.282  "O6'"  VAX 101 
VAX C1B    'C1"'  C  0 1 N N S -0.582 2.622  7.358  -2.138 -3.164  -1.079  C1B    VAX 102 
VAX C2B    'C2"'  C  0 1 N N N -1.418 3.335  8.422  -3.460 -3.371  -0.331  C2B    VAX 103 
VAX C3B    'C3"'  C  0 1 N N S -2.544 4.169  7.802  -3.892 -4.846  -0.228  C3B    VAX 104 
VAX "N3'"  'N3"'  N  1 1 N N N -3.446 4.606  8.861  -4.917 -4.924  0.877   "N3'"  VAX 105 
VAX C3M    C3M    C  0 1 N N N -2.000 5.411  7.088  -4.609 -5.355  -1.487  C3M    VAX 106 
VAX C4B    'C4"'  C  0 1 N N R -3.313 3.304  6.809  -2.694 -5.723  0.189   C4B    VAX 107 
VAX O4B    'O4"'  O  0 1 N N N -4.267 4.088  6.138  -3.054 -7.099  0.118   O4B    VAX 108 
VAX C5B    'C5"'  C  0 1 N N S -2.355 2.667  5.804  -1.476 -5.438  -0.704  C5B    VAX 109 
VAX O5B    'O5"'  O  0 1 N N N -1.426 1.880  6.509  -1.122 -4.056  -0.621  O5B    VAX 110 
VAX C5M    C5M    C  0 1 N N N -3.099 1.764  4.822  -0.247 -6.236  -0.275  C5M    VAX 111 
VAX H11A   1H1    H  0 0 N N N 2.014  11.862 1.290  10.166 2.964   1.138   H11A   VAX 112 
VAX H12    2H1    H  0 1 N N N 3.243  10.763 1.975  10.884 3.289   2.756   H12    VAX 113 
VAX H13    3H1    H  0 1 N N N 3.539  12.523 1.941  11.554 4.099   1.295   H13    VAX 114 
VAX HN21   1HN2   H  0 0 N N N 4.720  11.389 0.214  12.225 1.958   0.491   HN21   VAX 115 
VAX HN22   2HN2   H  0 0 N N N 3.552  12.434 -0.437 12.925 2.297   1.937   HN22   VAX 116 
VAX H3     H3     H  0 1 N N N 3.273  9.537  -0.042 11.300 0.947   3.087   H3     VAX 117 
VAX H61A   1H6    H  0 0 N N N 3.566  11.168 -2.602 13.528 0.022   2.406   H61A   VAX 118 
VAX H62A   2H6    H  0 0 N N N 3.218  9.456  -2.541 12.919 -0.355  0.812   H62A   VAX 119 
VAX H7     H7     H  0 1 N N N 5.719  10.780 -1.433 13.090 -2.406  2.141   H7     VAX 120 
VAX H81A   1H8    H  0 0 N N N 6.562  8.473  -1.117 10.724 -3.239  2.067   H81A   VAX 121 
VAX H82    2H8    H  0 1 N N N 5.091  8.729  -0.178 11.176 -2.406  0.582   H82    VAX 122 
VAX H83A   3H8    H  0 0 N N N 5.028  7.821  -1.692 10.157 -1.585  1.779   H83A   VAX 123 
VAX H91    1H9    H  0 1 N N N 5.640  10.793 -3.921 12.941 -1.366  4.383   H91    VAX 124 
VAX H92    2H9    H  0 1 N N N 5.333  9.056  -3.929 11.821 -2.726  4.231   H92    VAX 125 
VAX H93    3H9    H  0 1 N N N 6.876  9.676  -3.341 11.209 -1.065  4.147   H93    VAX 126 
VAX HN0    HN0    H  0 1 N N N 1.307  8.774  -0.025 10.177 -1.251  2.623   HN0    VAX 127 
VAX H11    H11    H  0 1 N N N -0.773 10.610 -1.045 8.491  -1.140  0.256   H11    VAX 128 
VAX H14    H14    H  0 1 N N N -2.343 9.863  0.706  7.331  0.269   2.079   H14    VAX 129 
VAX HO5    HO5    H  0 1 N N N 0.116  10.556 1.828  7.291  -0.468  3.938   HO5    VAX 130 
VAX H17    H17    H  0 1 N N N -3.213 7.919  1.722  6.354  0.230   -0.306  H17    VAX 131 
VAX H20    H20    H  0 1 N N N 1.464  6.398  2.814  3.274  -3.259  1.420   H20    VAX 132 
VAX H18    H18    H  0 1 N N N 1.112  8.628  1.749  5.242  -2.634  2.737   H18    VAX 133 
VAX HN4    HN4    H  0 1 N N N 0.505  7.281  -1.017 7.373  -3.087  -0.156  HN4    VAX 134 
VAX H25    H25    H  0 1 N N N -1.826 6.638  -2.727 8.921  -5.432  0.499   H25    VAX 135 
VAX H281   1H28   H  0 0 N N N -0.307 5.833  -4.526 6.081  -5.295  1.583   H281   VAX 136 
VAX H282   2H28   H  0 0 N N N 1.091  6.238  -3.538 7.568  -5.346  2.548   H282   VAX 137 
VAX HN11   1HN1   H  0 0 N N N 2.001  8.089  -3.781 5.988  -7.093  3.330   HN11   VAX 138 
VAX HN12   2HN1   H  0 0 N N N 1.344  9.504  -4.498 6.299  -8.716  2.746   HN12   VAX 139 
VAX HN2    HN2    H  0 1 N N N 1.324  5.102  -2.083 5.800  -6.490  -0.188  HN2    VAX 140 
VAX H33    H33    H  0 1 N N N -0.185 2.601  -1.806 6.027  -5.962  -3.131  H33    VAX 141 
VAX H38    H38    H  0 1 N N N -0.359 4.672  0.426  4.965  -3.855  -1.263  H38    VAX 142 
VAX H37    H37    H  0 1 N N N 2.139  1.180  -0.036 3.007  -7.065  -3.290  H37    VAX 143 
VAX HN3    HN3    H  0 1 N N N 0.897  0.700  -2.059 6.030  -7.788  -4.288  HN3    VAX 144 
VAX H44    H44    H  0 1 N N N 3.607  0.485  -2.247 5.777  -10.302 -2.733  H44    VAX 145 
VAX H48    H48    H  0 1 N N N 5.275  0.903  -3.601 6.929  -8.944  -6.073  H48    VAX 146 
VAX HO3    HO3    H  0 1 N N N 5.920  1.317  -8.077 10.851 -11.271 -6.902  HO3    VAX 147 
VAX H51    H51    H  0 1 N N N 2.381  0.735  -7.683 9.559  -12.645 -4.109  H51    VAX 148 
VAX H49    H49    H  0 1 N N N 1.362  0.378  -5.395 7.636  -11.725 -2.866  H49    VAX 149 
VAX HN5    HN5    H  0 1 N N N 3.050  -3.062 -2.584 4.697  -8.819  -5.841  HN5    VAX 150 
VAX H55    H55    H  0 1 N N N 4.931  -0.848 -2.066 2.715  -10.991 -6.183  H55    VAX 151 
VAX H58    H58    H  0 1 N N N 6.178  -2.729 -0.899 1.867  -9.745  -8.126  H58    VAX 152 
VAX H61    H61    H  0 1 N N N 2.918  -3.522 0.556  2.658  -6.458  -7.486  H61    VAX 153 
VAX H63    H63    H  0 1 N N N 1.668  -2.088 2.238  1.778  -4.960  -5.776  H63    VAX 154 
VAX H62    H62    H  0 1 N N N 5.764  -0.281 -0.064 0.820  -9.820  -5.472  H62    VAX 155 
VAX HN8    HN8    H  0 1 N N N 6.516  -0.358 -3.115 5.711  -9.731  -7.517  HN8    VAX 156 
VAX H69    H69    H  0 1 N N N 6.842  -1.623 -5.654 6.083  -11.519 -9.642  H69    VAX 157 
VAX HO7    HO7    H  0 1 N N N 6.526  4.261  -6.981 10.277 -8.128  -6.628  HO7    VAX 158 
VAX H76    H76    H  0 1 N N N 8.728  3.938  -6.716 10.862 -8.140  -9.691  H76    VAX 159 
VAX HO8    HO8    H  0 1 N N N 11.368 1.677  -5.737 8.754  -9.191  -12.364 HO8    VAX 160 
VAX H74    H74    H  0 1 N N N 9.903  0.039  -5.186 7.374  -10.236 -11.001 H74    VAX 161 
VAX HO0    HO0    H  0 1 N N N 9.858  -2.216 -3.061 8.047  -14.151 -8.520  HO0    VAX 162 
VAX H81    H81    H  0 1 N N N 4.723  -4.569 0.811  1.767  -7.977  -9.248  H81    VAX 163 
VAX H83    H83    H  0 1 N N N 6.660  -4.524 -2.086 4.776  -9.694  -10.431 H83    VAX 164 
VAX H841   1H84   H  0 0 N N N 8.710  -3.521 -1.051 4.627  -10.582 -12.892 H841   VAX 165 
VAX H842   2H84   H  0 0 N N N 9.163  -5.097 -0.400 3.872  -11.512 -11.583 H842   VAX 166 
VAX H843   3H84   H  0 0 N N N 9.158  -4.831 -2.143 2.873  -10.493 -12.639 H843   VAX 167 
VAX H85    H85    H  0 1 N N N 7.477  -7.072 -0.630 3.768  -7.875  -12.697 H85    VAX 168 
VAX HO6    HO6    H  0 1 N N N 8.115  -7.798 -2.444 5.944  -7.549  -13.080 HO6    VAX 169 
VAX HN81   1HN8   H  0 0 N N N 4.429  -8.609 -1.757 5.572  -5.725  -12.347 HN81   VAX 170 
VAX HN82   2HN8   H  0 0 N N N 5.794  -8.751 -0.757 4.811  -4.866  -11.149 HN82   VAX 171 
VAX HN83   3HN8   H  0 0 N N N 5.975  -8.750 -2.445 3.920  -5.572  -12.358 HN83   VAX 172 
VAX H891   1H89   H  0 0 N N N 5.038  -5.265 -2.960 6.763  -7.208  -10.690 H891   VAX 173 
VAX H892   2H89   H  0 0 N N N 5.691  -6.677 -3.786 6.052  -6.018  -9.581  H892   VAX 174 
VAX H893   3H89   H  0 0 N N N 4.047  -6.703 -3.173 5.798  -7.752  -9.303  H893   VAX 175 
VAX H901   1H90   H  0 0 N N N 4.989  -6.933 0.439  2.541  -6.401  -10.767 H901   VAX 176 
VAX H902   2H90   H  0 0 N N N 3.711  -6.425 -0.632 3.468  -6.078  -9.296  H902   VAX 177 
VAX "H1'"  "H1'"  H  0 1 N N N 1.341  4.426  4.516  -0.254 -3.976  -3.969  "H1'"  VAX 178 
VAX "H2'"  "H2'"  H  0 1 N N N 1.689  2.287  6.652  -1.170 -1.485  -2.410  "H2'"  VAX 179 
VAX "H3'"  "H3'"  H  0 1 N N N 1.899  5.286  7.055  -2.438 -2.542  -4.992  "H3'"  VAX 180 
VAX "HO3'" "'HO3" H  0 0 N N N 2.347  4.718  8.991  -3.408 -1.167  -3.225  "HO3'" VAX 181 
VAX "H4'"  "H4'"  H  0 1 N N N 4.297  3.385  6.933  -0.689 -0.041  -4.757  "H4'"  VAX 182 
VAX "HO4'" "'HO4" H  0 0 N N N 4.875  5.132  7.906  -1.348 -1.472  -7.076  "HO4'" VAX 183 
VAX "H5'"  "H5'"  H  0 1 N N N 3.432  5.259  4.717  0.097  -2.743  -6.010  "H5'"  VAX 184 
VAX "H6'1" "1H6'" H  0 0 N N N 5.295  4.060  3.537  1.688  -0.182  -5.595  "H6'1" VAX 185 
VAX "H6'2" "2H6'" H  0 0 N N N 5.898  4.927  4.951  1.069  -0.789  -7.153  "H6'2" VAX 186 
VAX "HO6'" "'HO6" H  0 0 N N N 6.665  2.835  4.796  2.336  -2.750  -5.834  "HO6'" VAX 187 
VAX H1B    'H1"'  H  0 1 N N N 0.134  1.937  7.816  -1.780 -2.157  -0.843  H1B    VAX 188 
VAX "H2'1" '1H2"' H  0 0 N N N -1.847 2.588  9.086  -3.316 -2.988  0.689   "H2'1" VAX 189 
VAX "H2'2" '2H2"' H  0 0 N N N -0.780 3.968  9.039  -4.255 -2.773  -0.795  "H2'2" VAX 190 
VAX HN31   1HN3   H  0 0 N N N -2.923 5.194  9.541  -4.998 -5.884  1.206   HN31   VAX 191 
VAX HN32   2HN3   H  0 0 N N N -3.835 3.774  9.350  -5.823 -4.614  0.530   HN32   VAX 192 
VAX HN33   3HN3   H  0 0 N N N -4.223 5.161  8.448  -4.635 -4.328  1.653   HN33   VAX 193 
VAX H3M1   1H3M   H  0 0 N N N -1.382 6.008  7.759  -5.426 -6.031  -1.218  H3M1   VAX 194 
VAX H3M2   2H3M   H  0 0 N N N -1.398 5.142  6.220  -5.027 -4.519  -2.056  H3M2   VAX 195 
VAX H3M3   3H3M   H  0 0 N N N -2.817 6.041  6.736  -3.912 -5.898  -2.133  H3M3   VAX 196 
VAX H4B    'H4"'  H  0 1 N N N -3.849 2.519  7.343  -2.428 -5.502  1.231   H4B    VAX 197 
VAX HO4A   '"HO4' H  0 0 N N N -5.080 3.997  6.617  -3.970 -7.163  0.431   HO4A   VAX 198 
VAX H5B    'H5"'  H  0 1 N N N -1.818 3.442  5.257  -1.687 -5.702  -1.747  H5B    VAX 199 
VAX H5M1   1H5M   H  0 0 N N N -3.794 2.339  4.210  -0.472 -6.845  0.606   H5M1   VAX 200 
VAX H5M2   2H5M   H  0 0 N N N -2.397 1.259  4.160  0.079  -6.902  -1.079  H5M2   VAX 201 
VAX H5M3   3H5M   H  0 0 N N N -3.666 1.000  5.352  0.580  -5.564  -0.027  H5M3   VAX 202 
# 
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 
VAX C1    N2     SING N N 1   
VAX C1    H11A   SING N N 2   
VAX C1    H12    SING N N 3   
VAX C1    H13    SING N N 4   
VAX N2    C3     SING N N 5   
VAX N2    HN21   SING N N 6   
VAX N2    HN22   SING N N 7   
VAX C3    C6     SING N N 8   
VAX C3    C4     SING N N 9   
VAX C3    H3     SING N N 10  
VAX C6    C7     SING N N 11  
VAX C6    H61A   SING N N 12  
VAX C6    H62A   SING N N 13  
VAX C7    C8     SING N N 14  
VAX C7    C9     SING N N 15  
VAX C7    H7     SING N N 16  
VAX C8    H81A   SING N N 17  
VAX C8    H82    SING N N 18  
VAX C8    H83A   SING N N 19  
VAX C9    H91    SING N N 20  
VAX C9    H92    SING N N 21  
VAX C9    H93    SING N N 22  
VAX C4    O5     DOUB N N 23  
VAX C4    N10    SING N N 24  
VAX N10   C11    SING N N 25  
VAX N10   HN0    SING N N 26  
VAX C11   C14    SING N N 27  
VAX C11   C12    SING N N 28  
VAX C11   H11    SING N N 29  
VAX C14   O15    SING N N 30  
VAX C14   C16    SING N N 31  
VAX C14   H14    SING N N 32  
VAX O15   HO5    SING N N 33  
VAX C16   C17    DOUB Y N 34  
VAX C16   C18    SING Y N 35  
VAX C17   C19    SING Y N 36  
VAX C17   H17    SING N N 37  
VAX C19   CL2    SING N N 38  
VAX C19   C21    DOUB Y N 39  
VAX C21   O22    SING N N 40  
VAX C21   C20    SING Y N 41  
VAX O22   C40    SING N N 42  
VAX C20   C18    DOUB Y N 43  
VAX C20   H20    SING N N 44  
VAX C18   H18    SING N N 45  
VAX C12   O13    DOUB N N 46  
VAX C12   N24    SING N N 47  
VAX N24   C25    SING N N 48  
VAX N24   HN4    SING N N 49  
VAX C25   C28    SING N N 50  
VAX C25   C26    SING N N 51  
VAX C25   H25    SING N N 52  
VAX C28   C29    SING N N 53  
VAX C28   H281   SING N N 54  
VAX C28   H282   SING N N 55  
VAX C29   O30    DOUB N N 56  
VAX C29   N31    SING N N 57  
VAX N31   HN11   SING N N 58  
VAX N31   HN12   SING N N 59  
VAX C26   O27    DOUB N N 60  
VAX C26   N32    SING N N 61  
VAX N32   C33    SING N N 62  
VAX N32   HN2    SING N N 63  
VAX C33   C36    SING N N 64  
VAX C33   C34    SING N N 65  
VAX C33   H33    SING N N 66  
VAX C36   C38    DOUB Y N 67  
VAX C36   C37    SING Y N 68  
VAX C38   C40    SING Y N 69  
VAX C38   H38    SING N N 70  
VAX C40   C41    DOUB Y N 71  
VAX C41   O42    SING N N 72  
VAX C41   C39    SING Y N 73  
VAX O42   "C1'"  SING N N 74  
VAX C39   C37    DOUB Y N 75  
VAX C39   O66    SING N N 76  
VAX C37   H37    SING N N 77  
VAX C34   O35    DOUB N N 78  
VAX C34   N43    SING N N 79  
VAX N43   C44    SING N N 80  
VAX N43   HN3    SING N N 81  
VAX C44   C47    SING N N 82  
VAX C44   C45    SING N N 83  
VAX C44   H44    SING N N 84  
VAX C47   C48    DOUB Y N 85  
VAX C47   C49    SING Y N 86  
VAX C48   C50    SING Y N 87  
VAX C48   H48    SING N N 88  
VAX C50   C52    DOUB Y N 89  
VAX C50   C73    SING N N 90  
VAX C52   O53    SING N N 91  
VAX C52   C51    SING Y N 92  
VAX O53   HO3    SING N N 93  
VAX C51   C49    DOUB Y N 94  
VAX C51   H51    SING N N 95  
VAX C49   H49    SING N N 96  
VAX C45   O46    DOUB N N 97  
VAX C45   N54    SING N N 98  
VAX N54   C55    SING N N 99  
VAX N54   HN5    SING N N 100 
VAX C55   C58    SING N N 101 
VAX C55   C56    SING N N 102 
VAX C55   H55    SING N N 103 
VAX C58   O59    SING N N 104 
VAX C58   C60    SING N N 105 
VAX C58   H58    SING N N 106 
VAX O59   C81    SING N N 107 
VAX C60   C61    DOUB Y N 108 
VAX C60   C62    SING Y N 109 
VAX C61   C63    SING Y N 110 
VAX C61   H61    SING N N 111 
VAX C63   C65    DOUB Y N 112 
VAX C63   H63    SING N N 113 
VAX C65   O66    SING N N 114 
VAX C65   C64    SING Y N 115 
VAX C64   CL6    SING N N 116 
VAX C64   C62    DOUB Y N 117 
VAX C62   H62    SING N N 118 
VAX C56   O57    DOUB N N 119 
VAX C56   N68    SING N N 120 
VAX N68   C69    SING N N 121 
VAX N68   HN8    SING N N 122 
VAX C69   C72    SING N N 123 
VAX C69   C70    SING N N 124 
VAX C69   H69    SING N N 125 
VAX C72   C73    DOUB Y N 126 
VAX C72   C74    SING Y N 127 
VAX C73   C75    SING Y N 128 
VAX C75   O79    SING N N 129 
VAX C75   C76    DOUB Y N 130 
VAX O79   HO7    SING N N 131 
VAX C76   C77    SING Y N 132 
VAX C76   H76    SING N N 133 
VAX C77   O78    SING N N 134 
VAX C77   C74    DOUB Y N 135 
VAX O78   HO8    SING N N 136 
VAX C74   H74    SING N N 137 
VAX C70   O71    DOUB N N 138 
VAX C70   O80    SING N N 139 
VAX O80   HO0    SING N N 140 
VAX C81   O82    SING N N 141 
VAX C81   C90    SING N N 142 
VAX C81   H81    SING N N 143 
VAX O82   C83    SING N N 144 
VAX C83   C84    SING N N 145 
VAX C83   C85    SING N N 146 
VAX C83   H83    SING N N 147 
VAX C84   H841   SING N N 148 
VAX C84   H842   SING N N 149 
VAX C84   H843   SING N N 150 
VAX C85   O86    SING N N 151 
VAX C85   C87    SING N N 152 
VAX C85   H85    SING N N 153 
VAX O86   HO6    SING N N 154 
VAX C87   N88    SING N N 155 
VAX C87   C89    SING N N 156 
VAX C87   C90    SING N N 157 
VAX N88   HN81   SING N N 158 
VAX N88   HN82   SING N N 159 
VAX N88   HN83   SING N N 160 
VAX C89   H891   SING N N 161 
VAX C89   H892   SING N N 162 
VAX C89   H893   SING N N 163 
VAX C90   H901   SING N N 164 
VAX C90   H902   SING N N 165 
VAX "C1'" "C2'"  SING N N 166 
VAX "C1'" "O5'"  SING N N 167 
VAX "C1'" "H1'"  SING N N 168 
VAX "C2'" "O2'"  SING N N 169 
VAX "C2'" "C3'"  SING N N 170 
VAX "C2'" "H2'"  SING N N 171 
VAX "O2'" C1B    SING N N 172 
VAX "C3'" "O3'"  SING N N 173 
VAX "C3'" "C4'"  SING N N 174 
VAX "C3'" "H3'"  SING N N 175 
VAX "O3'" "HO3'" SING N N 176 
VAX "C4'" "O4'"  SING N N 177 
VAX "C4'" "C5'"  SING N N 178 
VAX "C4'" "H4'"  SING N N 179 
VAX "O4'" "HO4'" SING N N 180 
VAX "C5'" "O5'"  SING N N 181 
VAX "C5'" "C6'"  SING N N 182 
VAX "C5'" "H5'"  SING N N 183 
VAX "C6'" "O6'"  SING N N 184 
VAX "C6'" "H6'1" SING N N 185 
VAX "C6'" "H6'2" SING N N 186 
VAX "O6'" "HO6'" SING N N 187 
VAX C1B   C2B    SING N N 188 
VAX C1B   O5B    SING N N 189 
VAX C1B   H1B    SING N N 190 
VAX C2B   C3B    SING N N 191 
VAX C2B   "H2'1" SING N N 192 
VAX C2B   "H2'2" SING N N 193 
VAX C3B   "N3'"  SING N N 194 
VAX C3B   C3M    SING N N 195 
VAX C3B   C4B    SING N N 196 
VAX "N3'" HN31   SING N N 197 
VAX "N3'" HN32   SING N N 198 
VAX "N3'" HN33   SING N N 199 
VAX C3M   H3M1   SING N N 200 
VAX C3M   H3M2   SING N N 201 
VAX C3M   H3M3   SING N N 202 
VAX C4B   O4B    SING N N 203 
VAX C4B   C5B    SING N N 204 
VAX C4B   H4B    SING N N 205 
VAX O4B   HO4A   SING N N 206 
VAX C5B   O5B    SING N N 207 
VAX C5B   C5M    SING N N 208 
VAX C5B   H5B    SING N N 209 
VAX C5M   H5M1   SING N N 210 
VAX C5M   H5M2   SING N N 211 
VAX C5M   H5M3   SING N N 212 
# 
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 
VAX SMILES           ACDLabs              10.04 
O=C(O)C3c1cc(O)cc(O)c1c2c(O)ccc(c2)C%10C(=O)NC(C(=O)N3)C(OC4OC(C(O)C(C4)([NH3+])C)C)c%11ccc(Oc9c(OC6OC(CO)C(O)C(O)C6OC5OC(C)C(O)C([NH3+])(C)C5)c8Oc7ccc(cc7Cl)C(O)C(NC(=O)C([NH2+]C)CC(C)C)C(=O)NC(C(=O)NC(c(c8)c9)C(=O)N%10)CC(=O)N)c(Cl)c%11 
VAX InChI            InChI                1.02b 
;InChI=1/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p+3/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1/fC73H91Cl2N10O26/h77-85,102H,76H2/q+3
;
VAX InChIKey         InChI                1.02b XJHXLMVKYIVZTE-JMKRSZRSDH 
VAX 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]6C[C@](C)([NH3+])[C@@H](O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@H](NC7=O)C(O)=O)c3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O[C@H]%11C[C@](C)([NH3+])[C@@H](O)[C@H](C)O%11)c(Cl)c2
;
VAX SMILES           CACTVS               3.341 
;C[NH2+][CH](CC(C)C)C(=O)N[CH]1[CH](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[CH](O[CH]6C[C](C)([NH3+])[CH](O)[CH](C)O6)[CH]7NC(=O)[CH](NC(=O)[CH]4NC(=O)[CH](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[CH](NC7=O)C(O)=O)c3O[CH]%10O[CH](CO)[CH](O)[CH](O)[CH]%10O[CH]%11C[C](C)([NH3+])[CH](O)[CH](C)O%11)c(Cl)c2
;
VAX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
;C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2c3ccc(c(c3)Cl)Oc4cc5cc(c4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7C[C@]([C@H]([C@@H](O7)C)O)(C)[NH3+])Oc8ccc(cc8Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]9c1ccc(c(c1)-c1c(cc(cc1O)O)[C@H](NC(=O)[C@H]2NC9=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)[NH2+]C)O)(C)[NH3+])O
;
VAX SMILES           "OpenEye OEToolkits" 1.5.0 
CC1C(C(CC(O1)OC2c3ccc(c(c3)Cl)Oc4cc5cc(c4OC6C(C(C(C(O6)CO)O)O)OC7CC(C(C(O7)C)O)(C)[NH3+])Oc8ccc(cc8Cl)C(C(C(=O)NC(C(=O)NC5C(=O)NC9c1ccc(c(c1)-c1c(cc(cc1O)O)C(NC(=O)C2NC9=O)C(=O)O)O)CC(=O)N)NC(=O)C(CC(C)C)[NH2+]C)O)(C)[NH3+])O 
# 
_pdbx_chem_comp_identifier.comp_id           VAX 
_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,3R,4S,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-2-{[(2R,4S,5R,6S)-4-ammonio-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-40-carboxy-5,15-dichloro-18,32,35,37-tetrahydroxy-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)
;
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