data_BV2
#

_chem_comp.id                                   BV2
_chem_comp.name                                 "1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONYLOXY)-2-AMINO-PROPANE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C51 H79 N11 O22"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        BV2
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-11-24
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       1198.233
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BV2
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1RD9
_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
BV2  O20   O20   O   0  1  N  N  N  -11.502  -22.465   2.223  11.416  -13.419   -7.828  O20   BV2    1  
BV2  C48   C48   C   0  1  N  N  N  -10.703  -21.400   2.743  10.196  -13.365   -8.559  C48   BV2    2  
BV2  C47   C47   C   0  1  N  N  N  -11.102  -21.094   4.197   9.503  -14.727   -8.537  C47   BV2    3  
BV2  O19   O19   O   0  1  N  N  N  -10.829  -22.202   5.079   9.124  -15.041   -7.199  O19   BV2    4  
BV2  C46   C46   C   0  1  N  N  N  -10.357  -19.842   4.713   8.266  -14.706   -9.440  C46   BV2    5  
BV2  O18   O18   O   0  1  N  N  N   -8.959  -20.188   4.891   7.284  -13.828   -8.885  O18   BV2    6  
BV2  C50   C50   C   0  1  N  N  N  -10.549  -18.688   3.728   8.641  -14.209  -10.842  C50   BV2    7  
BV2  C51   C51   C   0  1  N  N  N   -9.745  -17.439   4.173   7.424  -14.054  -11.749  C51   BV2    8  
BV2  O22   O22   O   0  1  N  N  N  -10.033  -16.342   3.288   7.859  -13.583  -13.012  O22   BV2    9  
BV2  O21   O21   O   0  1  N  N  N  -10.127  -19.076   2.388   9.284  -12.926  -10.771  O21   BV2   10  
BV2  C49   C49   C   0  1  N  N  N  -10.893  -20.164   1.869  10.487  -12.930   -9.997  C49   BV2   11  
BV2  O15   O15   O   0  1  N  N  N  -12.301  -19.884   1.832  11.486  -13.770  -10.572  O15   BV2   12  
BV2  C44   C44   C   0  1  Y  N  N  -12.573  -18.912   0.924  11.864  -13.482  -11.855  C44   BV2   13  
BV2  C45   C45   C   0  1  Y  N  N  -12.676  -19.158  -0.441  11.275  -12.415  -12.526  C45   BV2   14  
BV2  C43   C43   C   0  1  Y  N  N  -12.757  -17.636   1.416  12.833  -14.260  -12.481  C43   BV2   15  
BV2  C42   C42   C   0  1  Y  N  N  -13.040  -16.596   0.561  13.218  -13.968  -13.789  C42   BV2   16  
BV2  N11   N11   N   1  1  N  N  N  -13.192  -15.382   1.088  14.207  -14.758  -14.432  N11   BV2   17  
BV2  O17   O17   O  -1  1  N  N  N  -13.667  -14.379   0.246  14.539  -14.478  -15.609  O17   BV2   18  
BV2  O16   O16   O   0  1  N  N  N  -12.835  -15.108   2.526  14.723  -15.715  -13.805  O16   BV2   19  
BV2  C41   C41   C   0  1  Y  N  N  -13.136  -16.834  -0.812  12.630  -12.899  -14.466  C41   BV2   20  
BV2  C40   C40   C   0  1  Y  N  N  -12.958  -18.113  -1.321  11.659  -12.122  -13.834  C40   BV2   21  
BV2  C39   C39   C   0  1  N  N  N  -13.053  -18.325  -2.849  11.048  -11.006  -14.539  C39   BV2   22  
BV2  O14   O14   O   0  1  N  N  N  -13.287  -17.371  -3.589  11.657  -10.430  -15.457  O14   BV2   23  
BV2  N10   N10   N   0  1  N  N  N  -12.846  -19.559  -3.304   9.754  -10.641  -14.149  N10   BV2   24  
BV2  O1    O1    O   0  1  N  N  N        ?        ?       ?  13.726   -6.512  -22.593  O1    BV2   25  
BV2  C1    C1    C   0  1  N  N  N        ?        ?       ?  12.957   -7.700  -22.531  C1    BV2   26  
BV2  C2    C2    C   0  1  N  N  N        ?        ?       ?  11.497   -7.348  -22.785  C2    BV2   27  
BV2  O2    O2    O   0  1  N  N  N        ?        ?       ?  11.108   -6.392  -21.788  O2    BV2   28  
BV2  C3    C3    C   0  1  N  N  N        ?        ?       ?   9.780   -5.895  -21.979  C3    BV2   29  
BV2  O3    O3    O   0  1  N  N  N        ?        ?       ?   9.462   -4.914  -20.994  O3    BV2   30  
BV2  C4    C4    C   0  1  Y  N  N        ?        ?       ?  10.261   -3.813  -20.936  C4    BV2   31  
BV2  C5    C5    C   0  1  Y  N  N        ?        ?       ?  10.960   -3.520  -19.765  C5    BV2   32  
BV2  C6    C6    C   0  1  Y  N  N        ?        ?       ?  11.762   -2.398  -19.731  C6    BV2   33  
BV2  C7    C7    C   0  1  Y  N  N        ?        ?       ?  11.898   -1.557  -20.816  C7    BV2   34  
BV2  C8    C8    C   0  1  Y  N  N        ?        ?       ?  11.199   -1.851  -21.987  C8    BV2   35  
BV2  C9    C9    C   0  1  Y  N  N        ?        ?       ?  10.381   -2.979  -22.047  C9    BV2   36  
BV2  N1    N1    N   1  1  N  N  N        ?        ?       ?  11.322   -1.001  -23.119  N1    BV2   37  
BV2  O4    O4    O  -1  1  N  N  N        ?        ?       ?  12.063    0.008  -23.044  O4    BV2   38  
BV2  O5    O5    O   0  1  N  N  N        ?        ?       ?  10.685   -1.284  -24.162  O5    BV2   39  
BV2  C10   C10   C   0  1  N  N  N        ?        ?       ?  12.508   -2.087  -18.484  C10   BV2   40  
BV2  O6    O6    O   0  1  N  N  N        ?        ?       ?  13.545   -1.433  -18.552  O6    BV2   41  
BV2  N2    N2    N   0  1  N  N  N        ?        ?       ?  11.945   -2.555  -17.302  N2    BV2   42  
BV2  C11   C11   C   0  1  N  N  N        ?        ?       ?  12.535   -2.314  -16.013  C11   BV2   43  
BV2  C12   C12   C   0  1  N  N  N        ?        ?       ?  12.031   -1.024  -15.370  C12   BV2   44  
BV2  C13   C13   C   0  1  N  N  N        ?        ?       ?  10.518   -0.989  -15.162  C13   BV2   45  
BV2  N3    N3    N   0  1  N  N  N        ?        ?       ?  10.041   -2.086  -14.322  N3    BV2   46  
BV2  C14   C14   C   0  1  N  N  N        ?        ?       ?  10.600   -1.986  -12.968  C14   BV2   47  
BV2  C15   C15   C   0  1  N  N  N        ?        ?       ?  10.098   -3.133  -12.084  C15   BV2   48  
BV2  N4    N4    N   0  1  N  N  N        ?        ?       ?   8.631   -3.150  -12.034  N4    BV2   49  
BV2  C16   C16   C   0  1  N  N  N        ?        ?       ?   8.073   -3.251  -13.388  C16   BV2   50  
BV2  C17   C17   C   0  1  N  N  N        ?        ?       ?   8.574   -2.104  -14.271  C17   BV2   51  
BV2  C18   C18   C   0  1  N  N  N        ?        ?       ?   8.153   -4.245  -11.192  C18   BV2   52  
BV2  C19   C19   C   0  1  N  N  N        ?        ?       ?   8.584   -4.096   -9.735  C19   BV2   53  
BV2  C20   C20   C   0  1  N  N  N        ?        ?       ?   8.103   -2.803   -9.079  C20   BV2   54  
BV2  N5    N5    N   0  1  N  N  N        ?        ?       ?   6.663   -2.678   -9.091  N5    BV2   55  
BV2  C21   C21   C   0  1  N  N  N        ?        ?       ?   5.846   -3.146   -8.084  C21   BV2   56  
BV2  O7    O7    O   0  1  N  N  N        ?        ?       ?   6.220   -3.719   -7.065  O7    BV2   57  
BV2  O8    O8    O   0  1  N  N  N        ?        ?       ?   4.535   -2.879   -8.381  O8    BV2   58  
BV2  C22   C22   C   0  1  N  N  N        ?        ?       ?   3.574   -3.309   -7.424  C22   BV2   59  
BV2  C23   C23   C   0  1  N  N  N        ?        ?       ?   3.127   -4.731   -7.758  C23   BV2   60  
BV2  N6    N6    N   0  1  N  N  N        ?        ?       ?   2.184   -5.205   -6.766  N6    BV2   61  
BV2  C24   C24   C   0  1  N  N  N        ?        ?       ?   2.498   -4.796   -9.148  C24   BV2   62  
BV2  O9    O9    O   0  1  N  N  N        ?        ?       ?   2.123   -6.147   -9.437  O9    BV2   63  
BV2  C25   C25   C   0  1  N  N  N        ?        ?       ?   1.544   -6.357  -10.657  C25   BV2   64  
BV2  O10   O10   O   0  1  N  N  N        ?        ?       ?   1.336   -5.479  -11.489  O10   BV2   65  
BV2  N7    N7    N   0  1  N  N  N        ?        ?       ?   1.232   -7.696  -10.808  N7    BV2   66  
BV2  C26   C26   C   0  1  N  N  N        ?        ?       ?   0.611   -8.249  -11.980  C26   BV2   67  
BV2  C27   C27   C   0  1  N  N  N        ?        ?       ?   1.630   -8.708  -13.022  C27   BV2   68  
BV2  C28   C28   C   0  1  N  N  N        ?        ?       ?   2.600   -9.769  -12.509  C28   BV2   69  
BV2  N8    N8    N   0  1  N  N  N        ?        ?       ?   3.542  -10.211  -13.536  N8    BV2   70  
BV2  C29   C29   C   0  1  N  N  N        ?        ?       ?   4.404   -9.102  -13.964  C29   BV2   71  
BV2  C30   C30   C   0  1  N  N  N        ?        ?       ?   5.393   -9.563  -15.040  C30   BV2   72  
BV2  N9    N9    N   0  1  N  N  N        ?        ?       ?   6.206  -10.686  -14.555  N9    BV2   73  
BV2  C31   C31   C   0  1  N  N  N        ?        ?       ?   5.344  -11.795  -14.126  C31   BV2   74  
BV2  C32   C32   C   0  1  N  N  N        ?        ?       ?   4.356  -11.332  -13.050  C32   BV2   75  
BV2  C33   C33   C   0  1  N  N  N        ?        ?       ?   7.146  -11.128  -15.583  C33   BV2   76  
BV2  C34   C34   C   0  1  N  N  N        ?        ?       ?   8.164  -10.049  -15.949  C34   BV2   77  
BV2  C35   C35   C   0  1  N  N  N        ?        ?       ?   9.006   -9.570  -14.768  C35   BV2   78  
BV2  C36   C36   C   0  1  N  N  N        ?        ?       ?   8.752   -7.027  -21.893  C36   BV2   79  
BV2  O11   O11   O   0  1  N  N  N        ?        ?       ?   8.735   -7.554  -20.565  O11   BV2   80  
BV2  C37   C37   C   0  1  N  N  N        ?        ?       ?   9.111   -8.123  -22.899  C37   BV2   81  
BV2  O12   O12   O   0  1  N  N  N        ?        ?       ?   8.241   -9.239  -22.766  O12   BV2   82  
BV2  C38   C38   C   0  1  N  N  N        ?        ?       ?  10.569   -8.572  -22.752  C38   BV2   83  
BV2  O13   O13   O   0  1  N  N  N        ?        ?       ?  10.722   -9.279  -21.521  O13   BV2   84  
BV2  H20   H20   H   0  1  N  N  N  -11.679  -22.308   1.303  12.011  -12.767   -8.231  H20   BV2   85  
BV2  H48   H48   H   0  1  N  N  N   -9.644  -21.697   2.734   9.557  -12.622   -8.065  H48   BV2   86  
BV2  H47   H47   H   0  1  N  N  N  -12.187  -20.911   4.197  10.198  -15.510   -8.861  H47   BV2   87  
BV2  H19   H19   H   0  1  N  N  N  -10.769  -23.003   4.572   9.771  -14.608   -6.621  H19   BV2   88  
BV2  H46   H46   H   0  1  N  N  N  -10.760  -19.509   5.681   7.810  -15.701   -9.484  H46   BV2   89  
BV2  H18   H18   H   0  1  N  N  N   -8.540  -20.264   4.042   7.767  -13.060   -8.545  H18   BV2   90  
BV2  H50   H50   H   0  1  N  N  N  -11.621  -18.441   3.715   9.326  -14.919  -11.321  H50   BV2   91  
BV2  H511  1H51  H   0  0  N  N  N  -10.030  -17.166   5.200   6.727  -13.336  -11.317  H511  BV2   92  
BV2  H512  2H51  H   0  0  N  N  N   -8.669  -17.665   4.139   6.928  -15.017  -11.875  H512  BV2   93  
BV2  H22   H22   H   0  1  N  N  N  -10.096  -15.538   3.790   8.776  -13.279  -12.903  H22   BV2   94  
BV2  H49   H49   H   0  1  N  N  N  -10.533  -20.329   0.843  10.894  -11.914  -10.001  H49   BV2   95  
BV2  H45   H45   H   0  1  N  N  N  -12.537  -20.160  -0.820  10.518  -11.812  -12.029  H45   BV2   96  
BV2  H43   H43   H   0  1  N  N  N  -12.678  -17.453   2.477  13.287  -15.093  -11.947  H43   BV2   97  
BV2  H41   H41   H   0  1  N  N  N  -13.351  -16.016  -1.483  12.929  -12.668  -15.487  H41   BV2   98  
BV2  H10   H10   H   0  1  N  N  N  -13.055  -20.502  -3.563   9.278  -11.185  -13.437  H10   BV2   99  
BV2  HO1   HO1   H   0  1  N  N  N        ?        ?       ?  13.405   -6.004  -23.357  HO1   BV2  100  
BV2  H11A  1H1   H   0  0  N  N  N        ?        ?       ?  13.312   -8.397  -23.290  H11A  BV2  101  
BV2  H12A  2H1   H   0  0  N  N  N        ?        ?       ?  13.067   -8.147  -21.542  H12A  BV2  102  
BV2  H2    H2    H   0  1  N  N  N        ?        ?       ?  11.428   -6.865  -23.769  H2    BV2  103  
BV2  H3    H3    H   0  1  N  N  N        ?        ?       ?   9.720   -5.411  -22.962  H3    BV2  104  
BV2  H5    H5    H   0  1  N  N  N        ?        ?       ?  10.863   -4.173  -18.901  H5    BV2  105  
BV2  H7    H7    H   0  1  N  N  N        ?        ?       ?  12.537   -0.678  -20.767  H7    BV2  106  
BV2  H9    H9    H   0  1  N  N  N        ?        ?       ?   9.833   -3.213  -22.957  H9    BV2  107  
BV2  HN2   HN2   H   0  1  N  N  N        ?        ?       ?  11.049   -3.037  -17.325  HN2   BV2  108  
BV2  H111  1H11  H   0  0  N  N  N        ?        ?       ?  12.278   -3.170  -15.381  H111  BV2  109  
BV2  H112  2H11  H   0  0  N  N  N        ?        ?       ?  13.622   -2.301  -16.140  H112  BV2  110  
BV2  H121  1H12  H   0  0  N  N  N        ?        ?       ?  12.520   -0.889  -14.398  H121  BV2  111  
BV2  H122  2H12  H   0  0  N  N  N        ?        ?       ?  12.329   -0.179  -16.002  H122  BV2  112  
BV2  H131  1H13  H   0  0  N  N  N        ?        ?       ?  10.198   -0.050  -14.700  H131  BV2  113  
BV2  H132  2H13  H   0  0  N  N  N        ?        ?       ?  10.007   -1.082  -16.126  H132  BV2  114  
BV2  H141  1H14  H   0  0  N  N  N        ?        ?       ?  10.339   -1.023  -12.510  H141  BV2  115  
BV2  H142  2H14  H   0  0  N  N  N        ?        ?       ?  11.695   -2.038  -13.018  H142  BV2  116  
BV2  H151  1H15  H   0  0  N  N  N        ?        ?       ?  10.485   -4.090  -12.462  H151  BV2  117  
BV2  H152  2H15  H   0  0  N  N  N        ?        ?       ?  10.499   -2.995  -11.073  H152  BV2  118  
BV2  H161  1H16  H   0  0  N  N  N        ?        ?       ?   6.978   -3.200  -13.338  H161  BV2  119  
BV2  H162  2H16  H   0  0  N  N  N        ?        ?       ?   8.335   -4.215  -13.846  H162  BV2  120  
BV2  H171  1H17  H   0  0  N  N  N        ?        ?       ?   8.174   -2.242  -15.283  H171  BV2  121  
BV2  H172  2H17  H   0  0  N  N  N        ?        ?       ?   8.186   -1.148  -13.894  H172  BV2  122  
BV2  H181  1H18  H   0  0  N  N  N        ?        ?       ?   8.518   -5.183  -11.624  H181  BV2  123  
BV2  H182  2H18  H   0  0  N  N  N        ?        ?       ?   7.061   -4.245  -11.260  H182  BV2  124  
BV2  H191  1H19  H   0  0  N  N  N        ?        ?       ?   9.679   -4.140   -9.688  H191  BV2  125  
BV2  H192  2H19  H   0  0  N  N  N        ?        ?       ?   8.202   -4.945   -9.155  H192  BV2  126  
BV2  H201  1H20  H   0  0  N  N  N        ?        ?       ?   8.501   -1.940   -9.621  H201  BV2  127  
BV2  H202  2H20  H   0  0  N  N  N        ?        ?       ?   8.436   -2.733   -8.039  H202  BV2  128  
BV2  HN5   HN5   H   0  1  N  N  N        ?        ?       ?   6.229   -2.219   -9.886  HN5   BV2  129  
BV2  H221  1H22  H   0  0  N  N  N        ?        ?       ?   4.026   -3.253   -6.428  H221  BV2  130  
BV2  H222  2H22  H   0  0  N  N  N        ?        ?       ?   2.727   -2.616   -7.468  H222  BV2  131  
BV2  H23   H23   H   0  1  N  N  N        ?        ?       ?   3.980   -5.417   -7.696  H23   BV2  132  
BV2  HN61  1HN6  H   0  0  N  N  N        ?        ?       ?   2.512   -5.381   -5.835  HN61  BV2  133  
BV2  HN62  2HN6  H   0  0  N  N  N        ?        ?       ?   1.289   -5.537   -7.073  HN62  BV2  134  
BV2  H241  1H24  H   0  0  N  N  N        ?        ?       ?   3.214   -4.478   -9.913  H241  BV2  135  
BV2  H242  2H24  H   0  0  N  N  N        ?        ?       ?   1.605   -4.165   -9.215  H242  BV2  136  
BV2  HN7   HN7   H   0  1  N  N  N        ?        ?       ?   1.456   -8.328  -10.041  HN7   BV2  137  
BV2  H261  1H26  H   0  0  N  N  N        ?        ?       ?   0.009   -9.101  -11.648  H261  BV2  138  
BV2  H262  2H26  H   0  0  N  N  N        ?        ?       ?  -0.067   -7.494  -12.387  H262  BV2  139  
BV2  H271  1H27  H   0  0  N  N  N        ?        ?       ?   1.100   -9.110  -13.894  H271  BV2  140  
BV2  H272  2H27  H   0  0  N  N  N        ?        ?       ?   2.197   -7.833  -13.364  H272  BV2  141  
BV2  H281  1H28  H   0  0  N  N  N        ?        ?       ?   3.181   -9.404  -11.657  H281  BV2  142  
BV2  H282  2H28  H   0  0  N  N  N        ?        ?       ?   2.046  -10.656  -12.185  H282  BV2  143  
BV2  H291  1H29  H   0  0  N  N  N        ?        ?       ?   4.953   -8.683  -13.110  H291  BV2  144  
BV2  H292  2H29  H   0  0  N  N  N        ?        ?       ?   3.786   -8.297  -14.381  H292  BV2  145  
BV2  H301  1H30  H   0  0  N  N  N        ?        ?       ?   4.847   -9.843  -15.951  H301  BV2  146  
BV2  H302  2H30  H   0  0  N  N  N        ?        ?       ?   6.047   -8.721  -15.297  H302  BV2  147  
BV2  H311  1H31  H   0  0  N  N  N        ?        ?       ?   5.962  -12.599  -13.709  H311  BV2  148  
BV2  H312  2H31  H   0  0  N  N  N        ?        ?       ?   4.795  -12.214  -14.980  H312  BV2  149  
BV2  H321  1H32  H   0  0  N  N  N        ?        ?       ?   3.702  -12.175  -12.793  H321  BV2  150  
BV2  H322  2H32  H   0  0  N  N  N        ?        ?       ?   4.902  -11.051  -12.139  H322  BV2  151  
BV2  H331  1H33  H   0  0  N  N  N        ?        ?       ?   6.565  -11.443  -16.455  H331  BV2  152  
BV2  H332  2H33  H   0  0  N  N  N        ?        ?       ?   7.662  -12.007  -15.185  H332  BV2  153  
BV2  H341  1H34  H   0  0  N  N  N        ?        ?       ?   7.629   -9.196  -16.382  H341  BV2  154  
BV2  H342  2H34  H   0  0  N  N  N        ?        ?       ?   8.837  -10.435  -16.724  H342  BV2  155  
BV2  H351  1H35  H   0  0  N  N  N        ?        ?       ?   8.356   -9.149  -13.994  H351  BV2  156  
BV2  H352  2H35  H   0  0  N  N  N        ?        ?       ?   9.717   -8.796  -15.071  H352  BV2  157  
BV2  H36   H36   H   0  1  N  N  N        ?        ?       ?   7.741   -6.648  -22.077  H36   BV2  158  
BV2  H11   H11   H   0  1  N  N  N        ?        ?       ?   7.887   -8.011  -20.464  H11   BV2  159  
BV2  H37   H37   H   0  1  N  N  N        ?        ?       ?   8.976   -7.726  -23.913  H37   BV2  160  
BV2  H12   H12   H   0  1  N  N  N        ?        ?       ?   8.721   -9.909  -22.253  H12   BV2  161  
BV2  H38   H38   H   0  1  N  N  N        ?        ?       ?  10.818   -9.276  -23.555  H38   BV2  162  
BV2  H13   H13   H   0  1  N  N  N        ?        ?       ?   9.839   -9.590  -21.272  H13   BV2  163  
#   #
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
BV2  O20  C48   SING  N  N    1  
BV2  O20  H20   SING  N  N    2  
BV2  C48  C47   SING  N  N    3  
BV2  C48  C49   SING  N  N    4  
BV2  C48  H48   SING  N  N    5  
BV2  C47  O19   SING  N  N    6  
BV2  C47  C46   SING  N  N    7  
BV2  C47  H47   SING  N  N    8  
BV2  O19  H19   SING  N  N    9  
BV2  C46  O18   SING  N  N   10  
BV2  C46  C50   SING  N  N   11  
BV2  C46  H46   SING  N  N   12  
BV2  O18  H18   SING  N  N   13  
BV2  C50  C51   SING  N  N   14  
BV2  C50  O21   SING  N  N   15  
BV2  C50  H50   SING  N  N   16  
BV2  C51  O22   SING  N  N   17  
BV2  C51  H511  SING  N  N   18  
BV2  C51  H512  SING  N  N   19  
BV2  O22  H22   SING  N  N   20  
BV2  O21  C49   SING  N  N   21  
BV2  C49  O15   SING  N  N   22  
BV2  C49  H49   SING  N  N   23  
BV2  O15  C44   SING  N  N   24  
BV2  C44  C45   SING  Y  N   25  
BV2  C44  C43   DOUB  Y  N   26  
BV2  C45  C40   DOUB  Y  N   27  
BV2  C45  H45   SING  N  N   28  
BV2  C43  C42   SING  Y  N   29  
BV2  C43  H43   SING  N  N   30  
BV2  C42  N11   SING  N  N   31  
BV2  C42  C41   DOUB  Y  N   32  
BV2  N11  O17   SING  N  N   33  
BV2  N11  O16   DOUB  N  N   34  
BV2  C41  C40   SING  Y  N   35  
BV2  C41  H41   SING  N  N   36  
BV2  C40  C39   SING  N  N   37  
BV2  C39  O14   DOUB  N  N   38  
BV2  C39  N10   SING  N  N   39  
BV2  N10  C35   SING  N  N   40  
BV2  N10  H10   SING  N  N   41  
BV2  O1   C1    SING  N  N   42  
BV2  O1   HO1   SING  N  N   43  
BV2  C1   C2    SING  N  N   44  
BV2  C1   H11A  SING  N  N   45  
BV2  C1   H12A  SING  N  N   46  
BV2  C2   O2    SING  N  N   47  
BV2  C2   C38   SING  N  N   48  
BV2  C2   H2    SING  N  N   49  
BV2  O2   C3    SING  N  N   50  
BV2  C3   O3    SING  N  N   51  
BV2  C3   C36   SING  N  N   52  
BV2  C3   H3    SING  N  N   53  
BV2  O3   C4    SING  N  N   54  
BV2  C4   C5    DOUB  Y  N   55  
BV2  C4   C9    SING  Y  N   56  
BV2  C5   C6    SING  Y  N   57  
BV2  C5   H5    SING  N  N   58  
BV2  C6   C7    DOUB  Y  N   59  
BV2  C6   C10   SING  N  N   60  
BV2  C7   C8    SING  Y  N   61  
BV2  C7   H7    SING  N  N   62  
BV2  C8   C9    DOUB  Y  N   63  
BV2  C8   N1    SING  N  N   64  
BV2  C9   H9    SING  N  N   65  
BV2  N1   O4    SING  N  N   66  
BV2  N1   O5    DOUB  N  N   67  
BV2  C10  O6    DOUB  N  N   68  
BV2  C10  N2    SING  N  N   69  
BV2  N2   C11   SING  N  N   70  
BV2  N2   HN2   SING  N  N   71  
BV2  C11  C12   SING  N  N   72  
BV2  C11  H111  SING  N  N   73  
BV2  C11  H112  SING  N  N   74  
BV2  C12  C13   SING  N  N   75  
BV2  C12  H121  SING  N  N   76  
BV2  C12  H122  SING  N  N   77  
BV2  C13  N3    SING  N  N   78  
BV2  C13  H131  SING  N  N   79  
BV2  C13  H132  SING  N  N   80  
BV2  N3   C14   SING  N  N   81  
BV2  N3   C17   SING  N  N   82  
BV2  C14  C15   SING  N  N   83  
BV2  C14  H141  SING  N  N   84  
BV2  C14  H142  SING  N  N   85  
BV2  C15  N4    SING  N  N   86  
BV2  C15  H151  SING  N  N   87  
BV2  C15  H152  SING  N  N   88  
BV2  N4   C16   SING  N  N   89  
BV2  N4   C18   SING  N  N   90  
BV2  C16  C17   SING  N  N   91  
BV2  C16  H161  SING  N  N   92  
BV2  C16  H162  SING  N  N   93  
BV2  C17  H171  SING  N  N   94  
BV2  C17  H172  SING  N  N   95  
BV2  C18  C19   SING  N  N   96  
BV2  C18  H181  SING  N  N   97  
BV2  C18  H182  SING  N  N   98  
BV2  C19  C20   SING  N  N   99  
BV2  C19  H191  SING  N  N  100  
BV2  C19  H192  SING  N  N  101  
BV2  C20  N5    SING  N  N  102  
BV2  C20  H201  SING  N  N  103  
BV2  C20  H202  SING  N  N  104  
BV2  N5   C21   SING  N  N  105  
BV2  N5   HN5   SING  N  N  106  
BV2  C21  O7    DOUB  N  N  107  
BV2  C21  O8    SING  N  N  108  
BV2  O8   C22   SING  N  N  109  
BV2  C22  C23   SING  N  N  110  
BV2  C22  H221  SING  N  N  111  
BV2  C22  H222  SING  N  N  112  
BV2  C23  N6    SING  N  N  113  
BV2  C23  C24   SING  N  N  114  
BV2  C23  H23   SING  N  N  115  
BV2  N6   HN61  SING  N  N  116  
BV2  N6   HN62  SING  N  N  117  
BV2  C24  O9    SING  N  N  118  
BV2  C24  H241  SING  N  N  119  
BV2  C24  H242  SING  N  N  120  
BV2  O9   C25   SING  N  N  121  
BV2  C25  O10   DOUB  N  N  122  
BV2  C25  N7    SING  N  N  123  
BV2  N7   C26   SING  N  N  124  
BV2  N7   HN7   SING  N  N  125  
BV2  C26  C27   SING  N  N  126  
BV2  C26  H261  SING  N  N  127  
BV2  C26  H262  SING  N  N  128  
BV2  C27  C28   SING  N  N  129  
BV2  C27  H271  SING  N  N  130  
BV2  C27  H272  SING  N  N  131  
BV2  C28  N8    SING  N  N  132  
BV2  C28  H281  SING  N  N  133  
BV2  C28  H282  SING  N  N  134  
BV2  N8   C29   SING  N  N  135  
BV2  N8   C32   SING  N  N  136  
BV2  C29  C30   SING  N  N  137  
BV2  C29  H291  SING  N  N  138  
BV2  C29  H292  SING  N  N  139  
BV2  C30  N9    SING  N  N  140  
BV2  C30  H301  SING  N  N  141  
BV2  C30  H302  SING  N  N  142  
BV2  N9   C31   SING  N  N  143  
BV2  N9   C33   SING  N  N  144  
BV2  C31  C32   SING  N  N  145  
BV2  C31  H311  SING  N  N  146  
BV2  C31  H312  SING  N  N  147  
BV2  C32  H321  SING  N  N  148  
BV2  C32  H322  SING  N  N  149  
BV2  C33  C34   SING  N  N  150  
BV2  C33  H331  SING  N  N  151  
BV2  C33  H332  SING  N  N  152  
BV2  C34  C35   SING  N  N  153  
BV2  C34  H341  SING  N  N  154  
BV2  C34  H342  SING  N  N  155  
BV2  C35  H351  SING  N  N  156  
BV2  C35  H352  SING  N  N  157  
BV2  C36  O11   SING  N  N  158  
BV2  C36  C37   SING  N  N  159  
BV2  C36  H36   SING  N  N  160  
BV2  O11  H11   SING  N  N  161  
BV2  C37  O12   SING  N  N  162  
BV2  C37  C38   SING  N  N  163  
BV2  C37  H37   SING  N  N  164  
BV2  O12  H12   SING  N  N  165  
BV2  C38  O13   SING  N  N  166  
BV2  C38  H38   SING  N  N  167  
BV2  O13  H13   SING  N  N  168  
#   #
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
BV2  SMILES            ACDLabs               10.04  "[O-][N+](=O)c2cc(cc(OC1OC(CO)C(O)C(O)C1O)c2)C(=O)NCCCN3CCN(CC3)CCCNC(=O)OCC(N)COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c6cc(OC5OC(C(O)C(O)C5O)CO)cc([N+]([O-])=O)c6"  
BV2  SMILES_CANONICAL  CACTVS                3.341  "NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c2)[N+]([O-])=O)CC1)COC(=O)NCCCN4CCN(CCCNC(=O)c5cc(OC6OC(CO)C(O)C(O)C6O)cc(c5)[N+]([O-])=O)CC4"  
BV2  SMILES            CACTVS                3.341  "NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc(c2)[N+]([O-])=O)CC1)COC(=O)NCCCN4CCN(CCCNC(=O)c5cc(OC6OC(CO)C(O)C(O)C6O)cc(c5)[N+]([O-])=O)CC4"  
BV2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC(=O)OCC(COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c5cc(cc(c5)O[C@@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)CO)O)O)O)[N+](=O)[O-])N"  
BV2  SMILES            "OpenEye OEToolkits"  1.5.0  "c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC(=O)OCC(COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c5cc(cc(c5)OC6C(C(C(C(O6)CO)O)O)O)[N+](=O)[O-])N"  
BV2  InChI             InChI                 1.03   "InChI=1S/C51H79N11O22/c52-33(29-79-50(73)55-7-3-11-59-17-13-57(14-18-59)9-1-5-53-46(71)31-21-34(61(75)76)25-36(23-31)81-48-44(69)42(67)40(65)38(27-63)83-48)30-80-51(74)56-8-4-12-60-19-15-58(16-20-60)10-2-6-54-47(72)32-22-35(62(77)78)26-37(24-32)82-49-45(70)43(68)41(66)39(28-64)84-49/h21-26,33,38-45,48-49,63-70H,1-20,27-30,52H2,(H,53,71)(H,54,72)(H,55,73)(H,56,74)/t33?,38-,39?,40+,41?,42+,43?,44-,45?,48+,49?/m1/s1"  
BV2  InChIKey          InChI                 1.03   RJLCAAJYVGPDFG-LNGNCPBTSA-N  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
BV2  "SYSTEMATIC NAME"  ACDLabs               10.04  "2-amino-3-[({3-[4-(3-{[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}carbamoyl)oxy]propyl {3-[4-(3-{[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}carbamate (non-preferred name)"  
BV2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "[2-amino-3-[3-[4-[3-[[3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]carbonylamino]propyl]piperazin-1-yl]propylcarbamoyloxy]propyl] N-[3-[4-[3-[[3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]carbonylamino]propyl]piperazin-1-yl]propyl]carbamate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BV2  "Create component"   2003-11-24  RCSB  
BV2  "Modify descriptor"  2011-06-04  RCSB  
BV2  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BV2
_pdbx_chem_comp_synonyms.name        BV2
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
