data_VAG
# 
_chem_comp.id                                    VAG 
_chem_comp.name                                  "VANCOMYCIN AGLYCON" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C53 H53 Cl2 N8 O17" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2000-12-21 
_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                        1144.937 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VAG 
_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        1GHG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
VAG C1   C1   C  0 1 N N N 14.708 12.701 11.739 0.490   17.468 6.207  C1   VAG 1   
VAG N2   N2   N  1 1 N N N 16.178 12.904 11.349 1.587   16.466 6.204  N2   VAG 2   
VAG C3   C3   C  0 1 N N R 16.416 12.375 10.027 1.249   15.191 6.899  C3   VAG 3   
VAG C6   C6   C  0 1 N N N 17.908 12.387 9.712  2.477   14.271 6.922  C6   VAG 4   
VAG C7   C7   C  0 1 N N N 18.897 11.622 10.434 2.274   12.888 7.575  C7   VAG 5   
VAG C8   C8   C  0 1 N N N 20.280 11.798 9.949  1.147   12.093 6.916  C8   VAG 6   
VAG C9   C9   C  0 1 N N N 18.512 10.233 10.606 1.979   13.062 9.068  C9   VAG 7   
VAG C4   C4   C  0 1 N N N 15.622 13.172 9.054  0.090   14.510 6.188  C4   VAG 8   
VAG O5   O5   O  0 1 N N N 15.424 14.355 9.267  -0.068  14.565 4.970  O5   VAG 9   
VAG N10  N10  N  0 1 N N N 15.209 12.563 7.926  -0.750  13.845 7.069  N10  VAG 10  
VAG C11  C11  C  0 1 N N R 14.682 13.369 6.829  -1.926  13.128 6.637  C11  VAG 11  
VAG C14  C14  C  0 1 N N R 13.156 12.908 6.466  -3.166  14.047 6.622  C14  VAG 12  
VAG O15  O15  O  0 1 N N N 12.476 12.844 7.675  -3.540  14.399 7.954  O15  VAG 13  
VAG C16  C16  C  0 1 Y N N 13.196 11.659 5.720  -4.335  13.437 5.871  C16  VAG 14  
VAG C17  C17  C  0 1 Y N N 13.143 11.688 4.342  -4.267  13.335 4.470  C17  VAG 15  
VAG C19  C19  C  0 1 Y N N 13.328 10.534 3.609  -5.263  12.677 3.750  C19  VAG 16  
VAG CL2  CL2  CL 0 0 N N N 13.380 10.548 1.899  -5.099  12.529 2.040  CL2  VAG 17  
VAG C21  C21  C  0 1 Y N N 13.522 9.317  4.269  -6.336  12.109 4.433  C21  VAG 18  
VAG O22  O22  O  0 1 N N N 13.726 8.159  3.533  -7.249  11.367 3.720  O22  VAG 19  
VAG C20  C20  C  0 1 Y N N 13.553 9.222  5.626  -6.468  12.270 5.813  C20  VAG 20  
VAG C18  C18  C  0 1 Y N N 13.399 10.400 6.341  -5.463  12.922 6.529  C18  VAG 21  
VAG C12  C12  C  0 1 N N N 15.500 13.433 5.593  -2.063  11.915 7.559  C12  VAG 22  
VAG O13  O13  O  0 1 N N N 15.237 14.222 4.691  -1.656  11.911 8.720  O13  VAG 23  
VAG N24  N24  N  0 1 N N N 16.584 12.574 5.495  -2.720  10.855 6.948  N24  VAG 24  
VAG C25  C25  C  0 1 N N S 17.683 12.827 4.544  -2.986  9.579  7.610  C25  VAG 25  
VAG C28  C28  C  0 1 N N N 18.947 13.132 5.348  -4.063  9.733  8.679  C28  VAG 26  
VAG C29  C29  C  0 1 N N N 18.750 14.260 6.322  -4.341  8.434  9.402  C29  VAG 27  
VAG O30  O30  O  0 1 N N N 17.873 15.130 6.148  -3.511  7.544  9.565  O30  VAG 28  
VAG N31  N31  N  0 1 N N N 19.594 14.275 7.332  -5.639  8.364  9.860  N31  VAG 29  
VAG C26  C26  C  0 1 N N N 17.952 11.638 3.608  -3.269  8.594  6.469  C26  VAG 30  
VAG O27  O27  O  0 1 N N N 18.035 11.791 2.384  -2.441  8.428  5.570  O27  VAG 31  
VAG N32  N32  N  0 1 N N N 18.197 10.453 4.223  -4.512  7.985  6.491  N32  VAG 32  
VAG C33  C33  C  0 1 N N R 18.593 9.276  3.494  -5.049  7.186  5.385  C33  VAG 33  
VAG C36  C36  C  0 1 Y N N 17.415 8.231  3.391  -6.203  7.910  4.706  C36  VAG 34  
VAG C38  C38  C  0 1 Y N N 16.140 8.708  3.523  -6.157  9.300  4.510  C38  VAG 35  
VAG C40  C40  C  0 1 Y N N 15.098 7.816  3.439  -7.211  9.993  3.892  C40  VAG 36  
VAG C41  C41  C  0 1 Y N N 15.304 6.429  3.225  -8.292  9.280  3.369  C41  VAG 37  
VAG O42  O42  O  0 1 N N N 14.247 5.534  3.182  -9.319  9.942  2.764  O42  VAG 38  
VAG C39  C39  C  0 1 Y N N 16.619 6.013  3.132  -8.318  7.890  3.484  C39  VAG 39  
VAG C37  C37  C  0 1 Y N N 17.664 6.895  3.205  -7.299  7.218  4.185  C37  VAG 40  
VAG C34  C34  C  0 1 N N N 19.818 8.612  4.171  -5.447  5.879  6.064  C34  VAG 41  
VAG O35  O35  O  0 1 N N N 19.986 8.676  5.370  -6.179  5.857  7.054  O35  VAG 42  
VAG N43  N43  N  0 1 N N N 20.653 8.021  3.318  -4.881  4.753  5.472  N43  VAG 43  
VAG C44  C44  C  0 1 N N R 21.638 7.053  3.745  -5.015  3.424  6.055  C44  VAG 44  
VAG C47  C47  C  0 1 Y N N 23.011 7.595  4.110  -3.712  2.640  6.054  C47  VAG 45  
VAG C48  C48  C  0 1 Y N N 23.584 7.188  5.319  -3.032  2.384  4.855  C48  VAG 46  
VAG C50  C50  C  0 1 Y N N 24.898 7.583  5.600  -2.026  1.410  4.775  C50  VAG 47  
VAG C52  C52  C  0 1 Y N N 25.563 8.482  4.740  -1.572  0.824  5.964  C52  VAG 48  
VAG O53  O53  O  0 1 N N N 26.827 8.884  5.037  -0.528  -0.053 5.962  O53  VAG 49  
VAG C51  C51  C  0 1 Y N N 24.953 8.903  3.593  -2.169  1.148  7.184  C51  VAG 50  
VAG C49  C49  C  0 1 Y N N 23.690 8.424  3.267  -3.252  2.028  7.225  C49  VAG 51  
VAG C45  C45  C  0 1 N N N 21.842 6.099  2.566  -6.118  2.575  5.402  C45  VAG 52  
VAG O46  O46  O  0 1 N N N 21.530 6.480  1.458  -6.797  1.810  6.091  O46  VAG 53  
VAG N54  N54  N  0 1 N N N 22.427 4.894  2.748  -6.130  2.575  4.011  N54  VAG 54  
VAG C55  C55  C  0 1 N N S 22.715 4.241  4.004  -6.873  1.570  3.233  C55  VAG 55  
VAG C58  C58  C  0 1 N N R 22.015 2.908  4.099  -7.315  2.086  1.841  C58  VAG 56  
VAG O59  O59  O  0 1 N N N 22.524 1.986  3.146  -6.178  2.175  0.978  O59  VAG 57  
VAG C60  C60  C  0 1 Y N N 20.499 3.151  3.835  -8.029  3.426  1.914  C60  VAG 58  
VAG C61  C61  C  0 1 Y N N 20.028 3.050  2.571  -7.586  4.532  1.171  C61  VAG 59  
VAG C63  C63  C  0 1 Y N N 18.760 3.542  2.310  -8.108  5.800  1.407  C63  VAG 60  
VAG C65  C65  C  0 1 Y N N 18.000 4.102  3.249  -9.067  5.966  2.409  C65  VAG 61  
VAG O66  O66  O  0 1 N N N 16.768 4.620  2.956  -9.375  7.228  2.872  O66  VAG 62  
VAG C64  C64  C  0 1 Y N N 18.484 4.124  4.564  -9.632  4.866  3.047  C64  VAG 63  
VAG CL6  CL6  CL 0 0 N N N 17.526 4.820  5.829  -10.890 5.039  4.211  CL6  VAG 64  
VAG C62  C62  C  0 1 Y N N 19.743 3.676  4.846  -9.113  3.597  2.793  C62  VAG 65  
VAG C56  C56  C  0 1 N N N 24.219 4.220  4.163  -6.017  0.298  3.114  C56  VAG 66  
VAG O57  O57  O  0 1 N N N 24.954 4.220  3.195  -6.535  -0.814 3.014  O57  VAG 67  
VAG N68  N68  N  0 1 N N N 24.722 4.354  5.406  -4.658  0.548  3.005  N68  VAG 68  
VAG C69  C69  C  0 1 N N S 26.051 4.855  5.684  -3.621  -0.466 2.884  C69  VAG 69  
VAG C72  C72  C  0 1 Y N N 26.050 5.750  6.914  -2.248  0.129  2.582  C72  VAG 70  
VAG C73  C73  C  0 1 Y N N 25.574 7.049  6.853  -1.515  0.979  3.463  C73  VAG 71  
VAG C75  C75  C  0 1 Y N N 25.707 7.836  7.944  -0.245  1.441  3.063  C75  VAG 72  
VAG O79  O79  O  0 1 N N N 25.271 9.104  7.820  0.509   2.233  3.886  O79  VAG 73  
VAG C76  C76  C  0 1 Y N N 26.188 7.348  9.184  0.297   1.091  1.828  C76  VAG 74  
VAG C77  C77  C  0 1 Y N N 26.627 6.079  9.226  -0.419  0.272  0.964  C77  VAG 75  
VAG O78  O78  O  0 1 N N N 27.105 5.502  10.378 0.105   -0.064 -0.246 O78  VAG 76  
VAG C74  C74  C  0 1 Y N N 26.516 5.254  8.145  -1.676  -0.203 1.337  C74  VAG 77  
VAG C70  C70  C  0 1 N N N 27.111 3.772  5.734  -3.603  -1.288 4.138  C70  VAG 78  
VAG O71  O71  O  0 1 N N N 28.320 4.108  5.807  -4.275  -1.065 5.134  O71  VAG 79  
VAG O80  O80  O  0 1 N N N 26.756 2.539  5.600  -2.731  -2.320 4.021  O80  VAG 80  
VAG H11A 1H1  H  0 0 N N N 14.524 13.109 12.760 -0.354  17.042 5.663  H11A VAG 81  
VAG H12  2H1  H  0 1 N N N 14.011 13.134 10.983 0.225   17.671 7.247  H12  VAG 82  
VAG H13  3H1  H  0 1 N N N 14.396 11.633 11.653 0.860   18.370 5.714  H13  VAG 83  
VAG HN21 1HN2 H  0 0 N N N 16.462 13.880 11.427 1.852   16.257 5.233  HN21 VAG 84  
VAG HN22 2HN2 H  0 0 N N N 16.815 12.507 12.039 2.422   16.875 6.644  HN22 VAG 85  
VAG H3   H3   H  0 1 N N N 16.089 11.311 9.962  0.931   15.473 7.908  H3   VAG 86  
VAG H61A 1H6  H  0 0 N N N 18.015 12.123 8.634  3.297   14.787 7.440  H61A VAG 87  
VAG H62A 2H6  H  0 0 N N N 18.237 13.451 9.737  2.830   14.125 5.891  H62A VAG 88  
VAG H7   H7   H  0 1 N N N 18.916 12.065 11.456 3.200   12.308 7.492  H7   VAG 89  
VAG H81  1H8  H  0 1 N N N 21.043 11.207 10.506 0.974   11.151 7.447  H81  VAG 90  
VAG H82  2H8  H  0 1 N N N 20.339 11.578 8.857  1.391   11.839 5.880  H82  VAG 91  
VAG H83  3H8  H  0 1 N N N 20.554 12.878 9.941  0.209   12.658 6.917  H83  VAG 92  
VAG H91  1H9  H  0 1 N N N 19.275 9.642  11.163 2.793   13.599 9.565  H91  VAG 93  
VAG H92  2H9  H  0 1 N N N 17.510 10.151 11.090 1.874   12.088 9.559  H92  VAG 94  
VAG H93  3H9  H  0 1 N N N 18.276 9.758  9.625  1.052   13.623 9.228  H93  VAG 95  
VAG HN0  HN0  H  0 1 N N N 15.290 11.546 7.903  -0.527  13.862 8.060  HN0  VAG 96  
VAG H11  H11  H  0 1 N N N 14.709 14.409 7.228  -1.690  12.778 5.625  H11  VAG 97  
VAG H14  H14  H  0 1 N N N 12.615 13.621 5.800  -2.913  14.993 6.127  H14  VAG 98  
VAG HO5  HO5  H  0 1 N N N 11.589 12.576 7.464  -3.431  15.359 8.024  HO5  VAG 99  
VAG H17  H17  H  0 1 N N N 12.951 12.641 3.822  -3.412  13.738 3.932  H17  VAG 100 
VAG H20  H20  H  0 1 N N N 13.694 8.245  6.118  -7.318  11.849 6.342  H20  VAG 101 
VAG H18  H18  H  0 1 N N N 13.439 10.333 7.441  -5.557  12.985 7.610  H18  VAG 102 
VAG HN4  HN4  H  0 1 N N N 16.573 11.764 6.115  -3.028  10.964 5.986  HN4  VAG 103 
VAG H25  H25  H  0 1 N N N 17.387 13.685 3.897  -2.060  9.256  8.101  H25  VAG 104 
VAG H281 1H28 H  0 0 N N N 19.325 12.218 5.862  -4.988  10.081 8.211  H281 VAG 105 
VAG H282 2H28 H  0 0 N N N 19.813 13.329 4.674  -3.742  10.481 9.408  H282 VAG 106 
VAG HN11 1HN1 H  0 0 N N N 20.311 13.563 7.474  -6.272  9.139  9.689  HN11 VAG 107 
VAG HN12 2HN1 H  0 0 N N N 19.460 15.040 7.992  -5.971  7.550  10.366 HN12 VAG 108 
VAG HN3  HN3  H  0 1 N N N 18.083 10.447 5.236  -5.130  8.142  7.281  HN3  VAG 109 
VAG H33  H33  H  0 1 N N N 18.864 9.597  2.461  -4.263  7.015  4.642  H33  VAG 110 
VAG H38  H38  H  0 1 N N N 15.957 9.782  3.692  -5.279  9.840  4.854  H38  VAG 111 
VAG H42  H42  H  0 1 N N N 14.385 4.605  3.038  -9.196  9.941  1.802  H42  VAG 112 
VAG H37  H37  H  0 1 N N N 18.701 6.531  3.114  -7.342  6.140  4.307  H37  VAG 113 
VAG HN43 3HN4 H  0 0 N N N 20.539 8.307  2.345  -4.356  4.856  4.609  HN43 VAG 114 
VAG H44  H44  H  0 1 N N N 21.236 6.597  4.679  -5.329  3.567  7.097  H44  VAG 115 
VAG H48  H48  H  0 1 N N N 23.013 6.570  6.033  -3.348  2.887  3.944  H48  VAG 116 
VAG HO3  HO3  H  0 1 N N N 27.274 9.489  4.457  0.198   0.294  5.422  HO3  VAG 117 
VAG H51  H51  H  0 1 N N N 25.474 9.621  2.937  -1.816  0.677  8.096  H51  VAG 118 
VAG H49  H49  H  0 1 N N N 23.213 8.709  2.313  -3.751  2.206  8.174  H49  VAG 119 
VAG HN5  HN5  H  0 1 N N N 22.670 4.441  1.867  -5.528  3.221  3.511  HN5  VAG 120 
VAG H55  H55  H  0 1 N N N 22.302 4.796  4.878  -7.754  1.296  3.825  H55  VAG 121 
VAG H58  H58  H  0 1 N N N 22.183 2.470  5.110  -7.991  1.357  1.379  H58  VAG 122 
VAG HO9  HO9  H  0 1 N N N 22.083 1.146  3.205  -6.067  1.299  0.576  HO9  VAG 123 
VAG H61  H61  H  0 1 N N N 20.650 2.586  1.787  -6.780  4.440  0.447  H61  VAG 124 
VAG H63  H63  H  0 1 N N N 18.330 3.484  1.295  -7.696  6.656  0.882  H63  VAG 125 
VAG H62  H62  H  0 1 N N N 20.142 3.737  5.872  -9.518  2.753  3.344  H62  VAG 126 
VAG HN8  HN8  H  0 1 N N N 24.084 4.070  6.150  -4.388  1.511  2.843  HN8  VAG 127 
VAG H69  H69  H  0 1 N N N 26.345 5.487  4.814  -3.935  -1.148 2.084  H69  VAG 128 
VAG HO7  HO7  H  0 1 N N N 25.364 9.657  8.586  0.134   3.125  3.917  HO7  VAG 129 
VAG H76  H76  H  0 1 N N N 26.220 7.950  10.107 1.277   1.460  1.541  H76  VAG 130 
VAG HO8  HO8  H  0 1 N N N 27.415 4.604  10.407 -0.436  -0.750 -0.666 HO8  VAG 131 
VAG H74  H74  H  0 1 N N N 26.800 4.195  8.265  -2.208  -0.845 0.640  H74  VAG 132 
VAG HO0  HO0  H  0 1 N N N 27.420 1.860  5.631  -2.703  -2.869 4.833  HO0  VAG 133 
# 
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 
VAG C1  N2   SING N N 1   
VAG C1  H11A SING N N 2   
VAG C1  H12  SING N N 3   
VAG C1  H13  SING N N 4   
VAG N2  C3   SING N N 5   
VAG N2  HN21 SING N N 6   
VAG N2  HN22 SING N N 7   
VAG C3  C6   SING N N 8   
VAG C3  C4   SING N N 9   
VAG C3  H3   SING N N 10  
VAG C6  C7   SING N N 11  
VAG C6  H61A SING N N 12  
VAG C6  H62A SING N N 13  
VAG C7  C8   SING N N 14  
VAG C7  C9   SING N N 15  
VAG C7  H7   SING N N 16  
VAG C8  H81  SING N N 17  
VAG C8  H82  SING N N 18  
VAG C8  H83  SING N N 19  
VAG C9  H91  SING N N 20  
VAG C9  H92  SING N N 21  
VAG C9  H93  SING N N 22  
VAG C4  O5   DOUB N N 23  
VAG C4  N10  SING N N 24  
VAG N10 C11  SING N N 25  
VAG N10 HN0  SING N N 26  
VAG C11 C14  SING N N 27  
VAG C11 C12  SING N N 28  
VAG C11 H11  SING N N 29  
VAG C14 O15  SING N N 30  
VAG C14 C16  SING N N 31  
VAG C14 H14  SING N N 32  
VAG O15 HO5  SING N N 33  
VAG C16 C17  DOUB Y N 34  
VAG C16 C18  SING Y N 35  
VAG C17 C19  SING Y N 36  
VAG C17 H17  SING N N 37  
VAG C19 CL2  SING N N 38  
VAG C19 C21  DOUB Y N 39  
VAG C21 O22  SING N N 40  
VAG C21 C20  SING Y N 41  
VAG O22 C40  SING N N 42  
VAG C20 C18  DOUB Y N 43  
VAG C20 H20  SING N N 44  
VAG C18 H18  SING N N 45  
VAG C12 O13  DOUB N N 46  
VAG C12 N24  SING N N 47  
VAG N24 C25  SING N N 48  
VAG N24 HN4  SING N N 49  
VAG C25 C28  SING N N 50  
VAG C25 C26  SING N N 51  
VAG C25 H25  SING N N 52  
VAG C28 C29  SING N N 53  
VAG C28 H281 SING N N 54  
VAG C28 H282 SING N N 55  
VAG C29 O30  DOUB N N 56  
VAG C29 N31  SING N N 57  
VAG N31 HN11 SING N N 58  
VAG N31 HN12 SING N N 59  
VAG C26 O27  DOUB N N 60  
VAG C26 N32  SING N N 61  
VAG N32 C33  SING N N 62  
VAG N32 HN3  SING N N 63  
VAG C33 C36  SING N N 64  
VAG C33 C34  SING N N 65  
VAG C33 H33  SING N N 66  
VAG C36 C38  DOUB Y N 67  
VAG C36 C37  SING Y N 68  
VAG C38 C40  SING Y N 69  
VAG C38 H38  SING N N 70  
VAG C40 C41  DOUB Y N 71  
VAG C41 O42  SING N N 72  
VAG C41 C39  SING Y N 73  
VAG O42 H42  SING N N 74  
VAG C39 C37  DOUB Y N 75  
VAG C39 O66  SING N N 76  
VAG C37 H37  SING N N 77  
VAG C34 O35  DOUB N N 78  
VAG C34 N43  SING N N 79  
VAG N43 C44  SING N N 80  
VAG N43 HN43 SING N N 81  
VAG C44 C47  SING N N 82  
VAG C44 C45  SING N N 83  
VAG C44 H44  SING N N 84  
VAG C47 C48  DOUB Y N 85  
VAG C47 C49  SING Y N 86  
VAG C48 C50  SING Y N 87  
VAG C48 H48  SING N N 88  
VAG C50 C52  DOUB Y N 89  
VAG C50 C73  SING N N 90  
VAG C52 O53  SING N N 91  
VAG C52 C51  SING Y N 92  
VAG O53 HO3  SING N N 93  
VAG C51 C49  DOUB Y N 94  
VAG C51 H51  SING N N 95  
VAG C49 H49  SING N N 96  
VAG C45 O46  DOUB N N 97  
VAG C45 N54  SING N N 98  
VAG N54 C55  SING N N 99  
VAG N54 HN5  SING N N 100 
VAG C55 C58  SING N N 101 
VAG C55 C56  SING N N 102 
VAG C55 H55  SING N N 103 
VAG C58 O59  SING N N 104 
VAG C58 C60  SING N N 105 
VAG C58 H58  SING N N 106 
VAG O59 HO9  SING N N 107 
VAG C60 C61  DOUB Y N 108 
VAG C60 C62  SING Y N 109 
VAG C61 C63  SING Y N 110 
VAG C61 H61  SING N N 111 
VAG C63 C65  DOUB Y N 112 
VAG C63 H63  SING N N 113 
VAG C65 O66  SING N N 114 
VAG C65 C64  SING Y N 115 
VAG C64 CL6  SING N N 116 
VAG C64 C62  DOUB Y N 117 
VAG C62 H62  SING N N 118 
VAG C56 O57  DOUB N N 119 
VAG C56 N68  SING N N 120 
VAG N68 C69  SING N N 121 
VAG N68 HN8  SING N N 122 
VAG C69 C72  SING N N 123 
VAG C69 C70  SING N N 124 
VAG C69 H69  SING N N 125 
VAG C72 C73  DOUB Y N 126 
VAG C72 C74  SING Y N 127 
VAG C73 C75  SING Y N 128 
VAG C75 O79  SING N N 129 
VAG C75 C76  DOUB Y N 130 
VAG O79 HO7  SING N N 131 
VAG C76 C77  SING Y N 132 
VAG C76 H76  SING N N 133 
VAG C77 O78  SING N N 134 
VAG C77 C74  DOUB Y N 135 
VAG O78 HO8  SING N N 136 
VAG C74 H74  SING N N 137 
VAG C70 O71  DOUB N N 138 
VAG C70 O80  SING N N 139 
VAG O80 HO0  SING N N 140 
# 
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 
VAG SMILES           ACDLabs              10.04 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([NH2+]C)CC(C)C)C(=O)NC(C(=O)NC4C(=O)N5)CC(=O)N)c6O)cc7 
VAG InChI            InChI                1.02b 
;InChI=1/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)/p+1/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1/fC53H53Cl2N8O17/h57-63,77H,56H2/q+1
;
VAG InChIKey         InChI                1.02b JHIKFOISFAQTJQ-HUQVKYIADI 
VAG 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(Cl)c2 
VAG 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)c(Cl)c2 
VAG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 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)[NH2+]C 
VAG SMILES           "OpenEye OEToolkits" 1.5.0 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)[NH2+]C 
# 
_pdbx_chem_comp_identifier.comp_id           VAG 
_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        
;(2R)-1-{[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-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-19-yl]amino}-N,4-dimethyl-1-oxopentan-2-aminium (non-preferred name)
;
# 
