data_BV3
#

_chem_comp.id                                   BV3
_chem_comp.name                                 
;1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBU
TENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMINO-PROPANE
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C63 H91 N15 O26"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        BV3
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-11-24
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       1474.482
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BV3
_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       1RDP
_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
BV3  O24   O24   O   0  1  N  N  N  -11.628  -22.486   2.472  11.080   -6.473  -10.912  O24   BV3    1  
BV3  C60   C60   C   0  1  N  N  N  -10.871  -21.402   2.997  10.336   -6.738   -9.727  C60   BV3    2  
BV3  C59   C59   C   0  1  N  N  N  -11.268  -21.127   4.460  11.266   -7.213   -8.611  C59   BV3    3  
BV3  O23   O23   O   0  1  N  N  N  -10.932  -22.245   5.286  12.159   -6.158   -8.264  O23   BV3    4  
BV3  C58   C58   C   0  1  N  N  N  -10.501  -19.895   4.976  10.450   -7.634   -7.386  C58   BV3    5  
BV3  O22   O22   O   0  1  N  N  N   -9.121  -20.214   5.109   9.813   -6.486   -6.819  O22   BV3    6  
BV3  C62   C62   C   0  1  N  N  N  -10.702  -18.736   4.012   9.373   -8.650   -7.788  C62   BV3    7  
BV3  C63   C63   C   0  1  N  N  N   -9.910  -17.496   4.489   8.454   -9.013   -6.626  C63   BV3    8  
BV3  O26   O26   O   0  1  N  N  N  -10.229  -16.400   3.632   7.490   -9.942   -7.087  O26   BV3    9  
BV3  O25   O25   O   0  1  N  N  N  -10.320  -19.065   2.665   8.546   -8.125   -8.838  O25   BV3   10  
BV3  C61   C61   C   0  1  N  N  N  -11.066  -20.174   2.134   9.269   -7.794  -10.026  C61   BV3   11  
BV3  O19   O19   O   0  1  N  N  N  -12.460  -19.865   2.115   9.868   -8.944  -10.621  O19   BV3   12  
BV3  C56   C56   C   0  1  Y  N  N  -12.804  -18.864   1.238   9.098   -9.648  -11.506  C56   BV3   13  
BV3  C57   C57   C   0  1  Y  N  N  -13.025  -19.135  -0.109   7.896  -10.207  -11.083  C57   BV3   14  
BV3  C55   C55   C   0  1  Y  N  N  -12.971  -17.558   1.698   9.522   -9.800  -12.823  C55   BV3   15  
BV3  C54   C54   C   0  1  Y  N  N  -13.352  -16.533   0.833   8.737  -10.518  -13.725  C54   BV3   16  
BV3  N15   N15   N   1  1  N  N  N  -13.468  -15.279   1.317   9.165  -10.676  -15.070  N15   BV3   17  
BV3  O21   O21   O  -1  1  N  N  N  -13.149  -15.025   2.716   8.444  -11.326  -15.865  O21   BV3   18  
BV3  O20   O20   O   0  1  N  N  N  -13.820  -14.244   0.465  10.253  -10.162  -15.425  O20   BV3   19  
BV3  C53   C53   C   0  1  Y  N  N  -13.556  -16.816  -0.515   7.531  -11.081  -13.306  C53   BV3   20  
BV3  C52   C52   C   0  1  Y  N  N  -13.392  -18.113  -0.974   7.110  -10.925  -11.985  C52   BV3   21  
BV3  C51   C51   C   0  1  N  N  N  -13.584  -18.481  -2.441   5.852  -11.509  -11.548  C51   BV3   22  
BV3  O18   O18   O   0  1  N  N  N  -13.436  -19.642  -2.796   5.676  -11.807  -10.353  O18   BV3   23  
BV3  N14   N14   N   0  1  N  N  N  -13.871  -17.479  -3.261   4.864  -11.691  -12.522  N14   BV3   24  
BV3  O1    O1    O   0  1  N  N  N        ?        ?       ?  15.364   -8.286   -6.670  O1    BV3   25  
BV3  C1    C1    C   0  1  N  N  N        ?        ?       ?  15.207   -9.489   -7.402  C1    BV3   26  
BV3  C2    C2    C   0  1  N  N  N        ?        ?       ?  15.253  -10.661   -6.429  C2    BV3   27  
BV3  O2    O2    O   0  1  N  N  N        ?        ?       ?  16.513  -10.598   -5.746  O2    BV3   28  
BV3  C3    C3    C   0  1  N  N  N        ?        ?       ?  16.642  -11.588   -4.721  C3    BV3   29  
BV3  O3    O3    O   0  1  N  N  N        ?        ?       ?  17.888  -11.450   -4.040  O3    BV3   30  
BV3  C4    C4    C   0  1  Y  N  N        ?        ?       ?  18.133  -10.257   -3.432  C4    BV3   31  
BV3  C5    C5    C   0  1  Y  N  N        ?        ?       ?  17.280   -9.799   -2.427  C5    BV3   32  
BV3  C6    C6    C   0  1  Y  N  N        ?        ?       ?  17.550   -8.586   -1.827  C6    BV3   33  
BV3  C7    C7    C   0  1  Y  N  N        ?        ?       ?  18.633   -7.811   -2.186  C7    BV3   34  
BV3  C8    C8    C   0  1  Y  N  N        ?        ?       ?  19.485   -8.270   -3.191  C8    BV3   35  
BV3  C9    C9    C   0  1  Y  N  N        ?        ?       ?  19.235   -9.493   -3.814  C9    BV3   36  
BV3  N1    N1    N   1  1  N  N  N        ?        ?       ?  20.608   -7.492   -3.580  N1    BV3   37  
BV3  O4    O4    O  -1  1  N  N  N        ?        ?       ?  20.815   -6.395   -3.007  O4    BV3   38  
BV3  O5    O5    O   0  1  N  N  N        ?        ?       ?  21.362   -7.923   -4.485  O5    BV3   39  
BV3  C10   C10   C   0  1  N  N  N        ?        ?       ?  16.643   -8.099   -0.756  C10   BV3   40  
BV3  O6    O6    O   0  1  N  N  N        ?        ?       ?  17.078   -7.327    0.094  O6    BV3   41  
BV3  N2    N2    N   0  1  N  N  N        ?        ?       ?  15.330   -8.551   -0.813  N2    BV3   42  
BV3  C11   C11   C   0  1  N  N  N        ?        ?       ?  14.328   -8.150    0.137  C11   BV3   43  
BV3  C12   C12   C   0  1  N  N  N        ?        ?       ?  13.579   -6.892   -0.296  C12   BV3   44  
BV3  C13   C13   C   0  1  N  N  N        ?        ?       ?  12.864   -7.032   -1.639  C13   BV3   45  
BV3  N3    N3    N   0  1  N  N  N        ?        ?       ?  11.887   -8.119   -1.643  N3    BV3   46  
BV3  C14   C14   C   0  1  N  N  N        ?        ?       ?  10.811   -7.857   -0.679  C14   BV3   47  
BV3  C15   C15   C   0  1  N  N  N        ?        ?       ?   9.785   -8.996   -0.685  C15   BV3   48  
BV3  N4    N4    N   0  1  N  N  N        ?        ?       ?   9.232   -9.195   -2.030  N4    BV3   49  
BV3  C16   C16   C   0  1  N  N  N        ?        ?       ?  10.308   -9.456   -2.994  C16   BV3   50  
BV3  C17   C17   C   0  1  N  N  N        ?        ?       ?  11.333   -8.316   -2.988  C17   BV3   51  
BV3  C18   C18   C   0  1  N  N  N        ?        ?       ?   8.257  -10.283   -2.034  C18   BV3   52  
BV3  C19   C19   C   0  1  N  N  N        ?        ?       ?   7.040   -9.984   -1.161  C19   BV3   53  
BV3  C20   C20   C   0  1  N  N  N        ?        ?       ?   6.283   -8.722   -1.569  C20   BV3   54  
BV3  N5    N5    N   0  1  N  N  N        ?        ?       ?   5.793   -8.782   -2.952  N5    BV3   55  
BV3  C21   C21   C   0  1  Y  N  N        ?        ?       ?   5.108   -7.813   -3.498  C21   BV3   56  
BV3  C22   C22   C   0  1  Y  N  N        ?        ?       ?   4.617   -6.603   -3.213  C22   BV3   57  
BV3  N6    N6    N   0  1  N  N  N        ?        ?       ?   4.575   -5.743   -2.196  N6    BV3   58  
BV3  C23   C23   C   0  1  N  N  N        ?        ?       ?   5.186   -6.011   -0.921  C23   BV3   59  
BV3  C24   C24   C   0  1  N  N  N        ?        ?       ?   5.046   -4.841    0.038  C24   BV3   60  
BV3  N7    N7    N   0  1  N  N  N        ?        ?       ?   3.663   -4.531    0.316  N7    BV3   61  
BV3  C25   C25   C   0  1  N  N  N        ?        ?       ?   2.945   -5.092    1.351  C25   BV3   62  
BV3  O7    O7    O   0  1  N  N  N        ?        ?       ?   3.373   -5.912    2.157  O7    BV3   63  
BV3  O8    O8    O   0  1  N  N  N        ?        ?       ?   1.666   -4.601    1.356  O8    BV3   64  
BV3  C26   C26   C   0  1  N  N  N        ?        ?       ?   0.807   -5.097    2.376  C26   BV3   65  
BV3  C27   C27   C   0  1  N  N  N        ?        ?       ?   0.086   -6.345    1.871  C27   BV3   66  
BV3  N8    N8    N   0  1  N  N  N        ?        ?       ?  -0.757   -6.893    2.913  N8    BV3   67  
BV3  C28   C28   C   0  1  N  N  N        ?        ?       ?  -0.751   -6.030    0.633  C28   BV3   68  
BV3  O9    O9    O   0  1  N  N  N        ?        ?       ?  -1.384   -7.229    0.170  O9    BV3   69  
BV3  C29   C29   C   0  1  N  N  N        ?        ?       ?  -2.171   -7.097   -0.939  C29   BV3   70  
BV3  O10   O10   O   0  1  N  N  N        ?        ?       ?  -2.358   -6.044   -1.539  O10   BV3   71  
BV3  N9    N9    N   0  1  N  N  N        ?        ?       ?  -2.717   -8.322   -1.277  N9    BV3   72  
BV3  C30   C30   C   0  1  N  N  N        ?        ?       ?  -3.594   -8.528   -2.397  C30   BV3   73  
BV3  C31   C31   C   0  1  N  N  N        ?        ?       ?  -2.829   -8.879   -3.662  C31   BV3   74  
BV3  N10   N10   N   0  1  N  N  N        ?        ?       ?  -2.058  -10.120   -3.517  N10   BV3   75  
BV3  C32   C32   C   0  1  Y  N  N        ?        ?       ?  -1.367  -10.638   -4.496  C32   BV3   76  
BV3  C33   C33   C   0  1  Y  N  N        ?        ?       ?  -1.060  -10.416   -5.778  C33   BV3   77  
BV3  N11   N11   N   0  1  N  N  N        ?        ?       ?  -1.310   -9.525   -6.738  N11   BV3   78  
BV3  C34   C34   C   0  1  N  N  N        ?        ?       ?  -2.145   -8.373   -6.536  C34   BV3   79  
BV3  C35   C35   C   0  1  N  N  N        ?        ?       ?  -2.256   -7.503   -7.786  C35   BV3   80  
BV3  C36   C36   C   0  1  N  N  N        ?        ?       ?  -0.921   -6.936   -8.263  C36   BV3   81  
BV3  N12   N12   N   0  1  N  N  N        ?        ?       ?   0.055   -7.980   -8.569  N12   BV3   82  
BV3  C37   C37   C   0  1  N  N  N        ?        ?       ?  -0.407   -8.815   -9.683  C37   BV3   83  
BV3  C38   C38   C   0  1  N  N  N        ?        ?       ?   0.617   -9.908  -10.008  C38   BV3   84  
BV3  N13   N13   N   0  1  N  N  N        ?        ?       ?   1.927   -9.321  -10.316  N13   BV3   85  
BV3  C39   C39   C   0  1  N  N  N        ?        ?       ?   2.390   -8.487   -9.200  C39   BV3   86  
BV3  C40   C40   C   0  1  N  N  N        ?        ?       ?   1.366   -7.394   -8.876  C40   BV3   87  
BV3  C41   C41   C   0  1  N  N  N        ?        ?       ?   2.904  -10.365  -10.624  C41   BV3   88  
BV3  C42   C42   C   0  1  N  N  N        ?        ?       ?   2.537  -11.160  -11.875  C42   BV3   89  
BV3  C43   C43   C   0  1  N  N  N        ?        ?       ?   3.556  -12.237  -12.241  C43   BV3   90  
BV3  C44   C44   C   0  1  Y  N  N        ?        ?       ?  -0.237  -11.598   -5.889  C44   BV3   91  
BV3  O11   O11   O   0  1  N  N  N        ?        ?       ?   0.447  -12.213   -6.665  O11   BV3   92  
BV3  C45   C45   C   0  1  Y  N  N        ?        ?       ?  -0.565  -11.859   -4.473  C45   BV3   93  
BV3  O12   O12   O   0  1  N  N  N        ?        ?       ?  -0.232  -12.753   -3.739  O12   BV3   94  
BV3  C46   C46   C   0  1  Y  N  N        ?        ?       ?   4.035   -6.422   -4.523  C46   BV3   95  
BV3  O13   O13   O   0  1  N  N  N        ?        ?       ?   3.400   -5.641   -5.183  O13   BV3   96  
BV3  C47   C47   C   0  1  Y  N  N        ?        ?       ?   4.571   -7.757   -4.856  C47   BV3   97  
BV3  O14   O14   O   0  1  N  N  N        ?        ?       ?   4.507   -8.401   -5.870  O14   BV3   98  
BV3  C48   C48   C   0  1  N  N  N        ?        ?       ?  16.556  -13.000   -5.306  C48   BV3   99  
BV3  O15   O15   O   0  1  N  N  N        ?        ?       ?  17.684  -13.233   -6.153  O15   BV3  100  
BV3  C49   C49   C   0  1  N  N  N        ?        ?       ?  15.254  -13.149   -6.096  C49   BV3  101  
BV3  O16   O16   O   0  1  N  N  N        ?        ?       ?  15.197  -14.412   -6.747  O16   BV3  102  
BV3  C50   C50   C   0  1  N  N  N        ?        ?       ?  15.079  -12.022   -7.120  C50   BV3  103  
BV3  O17   O17   O   0  1  N  N  N        ?        ?       ?  16.043  -12.178   -8.162  O17   BV3  104  
BV3  H24   H24   H   0  1  N  N  N  -11.797  -22.337   1.549  10.483   -6.640  -11.658  H24   BV3  105  
BV3  H60   H60   H   0  1  N  N  N   -9.803  -21.667   2.985   9.858   -5.797   -9.429  H60   BV3  106  
BV3  H59   H59   H   0  1  N  N  N  -12.353  -20.951   4.501  11.883   -8.047   -8.963  H59   BV3  107  
BV3  H23   H23   H   0  1  N  N  N  -10.857  -23.025   4.749  12.290   -5.631   -9.067  H23   BV3  108  
BV3  H58   H58   H   0  1  N  N  N  -10.885  -19.599   5.964  11.109   -8.043   -6.612  H58   BV3  109  
BV3  H22   H22   H   0  1  N  N  N   -8.727  -20.285   4.247   9.505   -5.950   -7.564  H22   BV3  110  
BV3  H62   H62   H   0  1  N  N  N  -11.779  -18.512   4.005   9.845   -9.574   -8.142  H62   BV3  111  
BV3  H631  1H63  H   0  0  N  N  N  -10.187  -17.252   5.525   7.947   -8.120   -6.260  H631  BV3  112  
BV3  H632  2H63  H   0  0  N  N  N   -8.830  -17.701   4.453   9.032   -9.464   -5.820  H632  BV3  113  
BV3  H26   H26   H   0  1  N  N  N  -10.300  -15.605   4.147   7.532   -9.939   -8.058  H26   BV3  114  
BV3  H61   H61   H   0  1  N  N  N  -10.704  -20.368   1.114   8.554   -7.402  -10.757  H61   BV3  115  
BV3  H57   H57   H   0  1  N  N  N  -12.911  -20.142  -0.482   7.572  -10.083  -10.052  H57   BV3  116  
BV3  H55   H55   H   0  1  N  N  N  -12.802  -17.337   2.742  10.464   -9.359  -13.143  H55   BV3  117  
BV3  H53   H53   H   0  1  N  N  N  -13.840  -16.030  -1.198   6.917  -11.641  -14.007  H53   BV3  118  
BV3  H14   H14   H   0  1  N  N  N  -14.608  -17.496  -3.937   5.037  -11.373  -13.470  H14   BV3  119  
BV3  HO1   HO1   H   0  1  N  N  N        ?        ?       ?  15.478   -7.571   -7.318  HO1   BV3  120  
BV3  H11A  1H1   H   0  0  N  N  N        ?        ?       ?  14.247   -9.471   -7.921  H11A  BV3  121  
BV3  H12   2H1   H   0  1  N  N  N        ?        ?       ?  16.015   -9.575   -8.130  H12   BV3  122  
BV3  H2    H2    H   0  1  N  N  N        ?        ?       ?  14.454  -10.522   -5.690  H2    BV3  123  
BV3  H3    H3    H   0  1  N  N  N        ?        ?       ?  15.843  -11.441   -3.983  H3    BV3  124  
BV3  H5    H5    H   0  1  N  N  N        ?        ?       ?  16.422  -10.398   -2.132  H5    BV3  125  
BV3  H7    H7    H   0  1  N  N  N        ?        ?       ?  18.827   -6.858   -1.699  H7    BV3  126  
BV3  H9    H9    H   0  1  N  N  N        ?        ?       ?  19.895   -9.856   -4.598  H9    BV3  127  
BV3  HN2   HN2   H   0  1  N  N  N        ?        ?       ?  15.032   -9.142   -1.587  HN2   BV3  128  
BV3  H111  1H11  H   0  0  N  N  N        ?        ?       ?  13.628   -8.986    0.233  H111  BV3  129  
BV3  H112  2H11  H   0  0  N  N  N        ?        ?       ?  14.822   -8.010    1.104  H112  BV3  130  
BV3  H121  1H12  H   0  0  N  N  N        ?        ?       ?  12.838   -6.630    0.469  H121  BV3  131  
BV3  H122  2H12  H   0  0  N  N  N        ?        ?       ?  14.294   -6.061   -0.351  H122  BV3  132  
BV3  H131  1H13  H   0  0  N  N  N        ?        ?       ?  12.341   -6.111   -1.912  H131  BV3  133  
BV3  H132  2H13  H   0  0  N  N  N        ?        ?       ?  13.591   -7.255   -2.426  H132  BV3  134  
BV3  H141  1H14  H   0  0  N  N  N        ?        ?       ?  10.311   -6.906   -0.904  H141  BV3  135  
BV3  H142  2H14  H   0  0  N  N  N        ?        ?       ?  11.234   -7.774    0.329  H142  BV3  136  
BV3  H151  1H15  H   0  0  N  N  N        ?        ?       ?  10.253   -9.919   -0.316  H151  BV3  137  
BV3  H152  2H15  H   0  0  N  N  N        ?        ?       ?   8.977   -8.740    0.011  H152  BV3  138  
BV3  H161  1H16  H   0  0  N  N  N        ?        ?       ?   9.885   -9.538   -4.002  H161  BV3  139  
BV3  H162  2H16  H   0  0  N  N  N        ?        ?       ?  10.809  -10.407   -2.770  H162  BV3  140  
BV3  H171  1H17  H   0  0  N  N  N        ?        ?       ?  12.141   -8.572   -3.684  H171  BV3  141  
BV3  H172  2H17  H   0  0  N  N  N        ?        ?       ?  10.865   -7.393   -3.356  H172  BV3  142  
BV3  H181  1H18  H   0  0  N  N  N        ?        ?       ?   8.769  -11.194   -1.708  H181  BV3  143  
BV3  H182  2H18  H   0  0  N  N  N        ?        ?       ?   7.943  -10.425   -3.073  H182  BV3  144  
BV3  H191  1H19  H   0  0  N  N  N        ?        ?       ?   7.372   -9.886   -0.120  H191  BV3  145  
BV3  H192  2H19  H   0  0  N  N  N        ?        ?       ?   6.348  -10.834   -1.199  H192  BV3  146  
BV3  H201  1H20  H   0  0  N  N  N        ?        ?       ?   6.946   -7.853   -1.505  H201  BV3  147  
BV3  H202  2H20  H   0  0  N  N  N        ?        ?       ?   5.424   -8.541   -0.917  H202  BV3  148  
BV3  HN5   HN5   H   0  1  N  N  N        ?        ?       ?   6.004   -9.621   -3.492  HN5   BV3  149  
BV3  HN6   HN6   H   0  1  N  N  N        ?        ?       ?   4.081   -4.860   -2.349  HN6   BV3  150  
BV3  H231  1H23  H   0  0  N  N  N        ?        ?       ?   4.720   -6.915   -0.518  H231  BV3  151  
BV3  H232  2H23  H   0  0  N  N  N        ?        ?       ?   6.244   -6.218   -1.110  H232  BV3  152  
BV3  H241  1H24  H   0  0  N  N  N        ?        ?       ?   5.521   -5.077    0.995  H241  BV3  153  
BV3  H242  2H24  H   0  0  N  N  N        ?        ?       ?   5.512   -3.936   -0.366  H242  BV3  154  
BV3  HN7   HN7   H   0  1  N  N  N        ?        ?       ?   3.192   -3.861   -0.285  HN7   BV3  155  
BV3  H261  1H26  H   0  0  N  N  N        ?        ?       ?   1.411   -5.313    3.265  H261  BV3  156  
BV3  H262  2H26  H   0  0  N  N  N        ?        ?       ?   0.089   -4.306    2.620  H262  BV3  157  
BV3  H27   H27   H   0  1  N  N  N        ?        ?       ?   0.814   -7.133    1.644  H27   BV3  158  
BV3  HN81  1HN8  H   0  0  N  N  N        ?        ?       ?  -0.350   -7.086    3.808  HN81  BV3  159  
BV3  HN82  2HN8  H   0  0  N  N  N        ?        ?       ?  -1.658   -7.253    2.662  HN82  BV3  160  
BV3  H281  1H28  H   0  0  N  N  N        ?        ?       ?  -0.120   -5.652   -0.178  H281  BV3  161  
BV3  H282  2H28  H   0  0  N  N  N        ?        ?       ?  -1.528   -5.290    0.852  H282  BV3  162  
BV3  HN9   HN9   H   0  1  N  N  N        ?        ?       ?  -2.484   -9.126   -0.697  HN9   BV3  163  
BV3  H301  1H30  H   0  0  N  N  N        ?        ?       ?  -4.157   -7.600   -2.540  H301  BV3  164  
BV3  H302  2H30  H   0  0  N  N  N        ?        ?       ?  -4.297   -9.321   -2.123  H302  BV3  165  
BV3  H311  1H31  H   0  0  N  N  N        ?        ?       ?  -2.125   -8.087   -3.936  H311  BV3  166  
BV3  H312  2H31  H   0  0  N  N  N        ?        ?       ?  -3.526   -9.030   -4.493  H312  BV3  167  
BV3  H10   H10   H   0  1  N  N  N        ?        ?       ?  -2.075  -10.582   -2.608  H10   BV3  168  
BV3  H11   H11   H   0  1  N  N  N        ?        ?       ?  -0.877   -9.688   -7.651  H11   BV3  169  
BV3  H341  1H34  H   0  0  N  N  N        ?        ?       ?  -3.135   -8.745   -6.252  H341  BV3  170  
BV3  H342  2H34  H   0  0  N  N  N        ?        ?       ?  -1.740   -7.810   -5.690  H342  BV3  171  
BV3  H351  1H35  H   0  0  N  N  N        ?        ?       ?  -2.696   -8.093   -8.600  H351  BV3  172  
BV3  H352  2H35  H   0  0  N  N  N        ?        ?       ?  -2.947   -6.677   -7.577  H352  BV3  173  
BV3  H361  1H36  H   0  0  N  N  N        ?        ?       ?  -1.044   -6.320   -9.159  H361  BV3  174  
BV3  H362  2H36  H   0  0  N  N  N        ?        ?       ?  -0.482   -6.310   -7.480  H362  BV3  175  
BV3  H371  1H37  H   0  0  N  N  N        ?        ?       ?  -0.594   -8.204  -10.577  H371  BV3  176  
BV3  H372  2H37  H   0  0  N  N  N        ?        ?       ?  -1.356   -9.296   -9.413  H372  BV3  177  
BV3  H381  1H38  H   0  0  N  N  N        ?        ?       ?   0.693  -10.608   -9.165  H381  BV3  178  
BV3  H382  2H38  H   0  0  N  N  N        ?        ?       ?   0.257  -10.477  -10.874  H382  BV3  179  
BV3  H391  1H39  H   0  0  N  N  N        ?        ?       ?   3.338   -8.007   -9.470  H391  BV3  180  
BV3  H392  2H39  H   0  0  N  N  N        ?        ?       ?   2.575   -9.099   -8.307  H392  BV3  181  
BV3  H401  1H40  H   0  0  N  N  N        ?        ?       ?   1.726   -6.825   -8.010  H401  BV3  182  
BV3  H402  2H40  H   0  0  N  N  N        ?        ?       ?   1.291   -6.693   -9.719  H402  BV3  183  
BV3  H411  1H41  H   0  0  N  N  N        ?        ?       ?   2.988  -11.013   -9.747  H411  BV3  184  
BV3  H412  2H41  H   0  0  N  N  N        ?        ?       ?   3.867   -9.865  -10.769  H412  BV3  185  
BV3  H421  1H42  H   0  0  N  N  N        ?        ?       ?   2.431  -10.461  -12.715  H421  BV3  186  
BV3  H422  2H42  H   0  0  N  N  N        ?        ?       ?   1.561  -11.637  -11.728  H422  BV3  187  
BV3  H431  1H43  H   0  0  N  N  N        ?        ?       ?   3.231  -12.765  -13.144  H431  BV3  188  
BV3  H432  2H43  H   0  0  N  N  N        ?        ?       ?   3.666  -12.974  -11.440  H432  BV3  189  
BV3  H48   H48   H   0  1  N  N  N        ?        ?       ?  16.617  -13.754   -4.514  H48   BV3  190  
BV3  H15   H15   H   0  1  N  N  N        ?        ?       ?  17.441  -12.896   -7.028  H15   BV3  191  
BV3  H49   H49   H   0  1  N  N  N        ?        ?       ?  14.411  -13.108   -5.395  H49   BV3  192  
BV3  H16   H16   H   0  1  N  N  N        ?        ?       ?  14.884  -14.247   -7.651  H16   BV3  193  
BV3  H50   H50   H   0  1  N  N  N        ?        ?       ?  14.091  -12.102   -7.588  H50   BV3  194  
BV3  H17   H17   H   0  1  N  N  N        ?        ?       ?  15.642  -11.810   -8.963  H17   BV3  195  
#   #
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
BV3  O24  C60   SING  N  N    1  
BV3  O24  H24   SING  N  N    2  
BV3  C60  C59   SING  N  N    3  
BV3  C60  C61   SING  N  N    4  
BV3  C60  H60   SING  N  N    5  
BV3  C59  O23   SING  N  N    6  
BV3  C59  C58   SING  N  N    7  
BV3  C59  H59   SING  N  N    8  
BV3  O23  H23   SING  N  N    9  
BV3  C58  O22   SING  N  N   10  
BV3  C58  C62   SING  N  N   11  
BV3  C58  H58   SING  N  N   12  
BV3  O22  H22   SING  N  N   13  
BV3  C62  C63   SING  N  N   14  
BV3  C62  O25   SING  N  N   15  
BV3  C62  H62   SING  N  N   16  
BV3  C63  O26   SING  N  N   17  
BV3  C63  H631  SING  N  N   18  
BV3  C63  H632  SING  N  N   19  
BV3  O26  H26   SING  N  N   20  
BV3  O25  C61   SING  N  N   21  
BV3  C61  O19   SING  N  N   22  
BV3  C61  H61   SING  N  N   23  
BV3  O19  C56   SING  N  N   24  
BV3  C56  C57   DOUB  Y  N   25  
BV3  C56  C55   SING  Y  N   26  
BV3  C57  C52   SING  Y  N   27  
BV3  C57  H57   SING  N  N   28  
BV3  C55  C54   DOUB  Y  N   29  
BV3  C55  H55   SING  N  N   30  
BV3  C54  N15   SING  N  N   31  
BV3  C54  C53   SING  Y  N   32  
BV3  N15  O21   SING  N  N   33  
BV3  N15  O20   DOUB  N  N   34  
BV3  C53  C52   DOUB  Y  N   35  
BV3  C53  H53   SING  N  N   36  
BV3  C52  C51   SING  N  N   37  
BV3  C51  O18   DOUB  N  N   38  
BV3  C51  N14   SING  N  N   39  
BV3  N14  C43   SING  N  N   40  
BV3  N14  H14   SING  N  N   41  
BV3  O1   C1    SING  N  N   42  
BV3  O1   HO1   SING  N  N   43  
BV3  C1   C2    SING  N  N   44  
BV3  C1   H11A  SING  N  N   45  
BV3  C1   H12   SING  N  N   46  
BV3  C2   O2    SING  N  N   47  
BV3  C2   C50   SING  N  N   48  
BV3  C2   H2    SING  N  N   49  
BV3  O2   C3    SING  N  N   50  
BV3  C3   O3    SING  N  N   51  
BV3  C3   C48   SING  N  N   52  
BV3  C3   H3    SING  N  N   53  
BV3  O3   C4    SING  N  N   54  
BV3  C4   C5    DOUB  Y  N   55  
BV3  C4   C9    SING  Y  N   56  
BV3  C5   C6    SING  Y  N   57  
BV3  C5   H5    SING  N  N   58  
BV3  C6   C7    DOUB  Y  N   59  
BV3  C6   C10   SING  N  N   60  
BV3  C7   C8    SING  Y  N   61  
BV3  C7   H7    SING  N  N   62  
BV3  C8   C9    DOUB  Y  N   63  
BV3  C8   N1    SING  N  N   64  
BV3  C9   H9    SING  N  N   65  
BV3  N1   O4    SING  N  N   66  
BV3  N1   O5    DOUB  N  N   67  
BV3  C10  O6    DOUB  N  N   68  
BV3  C10  N2    SING  N  N   69  
BV3  N2   C11   SING  N  N   70  
BV3  N2   HN2   SING  N  N   71  
BV3  C11  C12   SING  N  N   72  
BV3  C11  H111  SING  N  N   73  
BV3  C11  H112  SING  N  N   74  
BV3  C12  C13   SING  N  N   75  
BV3  C12  H121  SING  N  N   76  
BV3  C12  H122  SING  N  N   77  
BV3  C13  N3    SING  N  N   78  
BV3  C13  H131  SING  N  N   79  
BV3  C13  H132  SING  N  N   80  
BV3  N3   C14   SING  N  N   81  
BV3  N3   C17   SING  N  N   82  
BV3  C14  C15   SING  N  N   83  
BV3  C14  H141  SING  N  N   84  
BV3  C14  H142  SING  N  N   85  
BV3  C15  N4    SING  N  N   86  
BV3  C15  H151  SING  N  N   87  
BV3  C15  H152  SING  N  N   88  
BV3  N4   C16   SING  N  N   89  
BV3  N4   C18   SING  N  N   90  
BV3  C16  C17   SING  N  N   91  
BV3  C16  H161  SING  N  N   92  
BV3  C16  H162  SING  N  N   93  
BV3  C17  H171  SING  N  N   94  
BV3  C17  H172  SING  N  N   95  
BV3  C18  C19   SING  N  N   96  
BV3  C18  H181  SING  N  N   97  
BV3  C18  H182  SING  N  N   98  
BV3  C19  C20   SING  N  N   99  
BV3  C19  H191  SING  N  N  100  
BV3  C19  H192  SING  N  N  101  
BV3  C20  N5    SING  N  N  102  
BV3  C20  H201  SING  N  N  103  
BV3  C20  H202  SING  N  N  104  
BV3  N5   C21   SING  N  N  105  
BV3  N5   HN5   SING  N  N  106  
BV3  C21  C22   DOUB  Y  N  107  
BV3  C21  C47   SING  Y  N  108  
BV3  C22  N6    SING  N  N  109  
BV3  C22  C46   SING  Y  N  110  
BV3  N6   C23   SING  N  N  111  
BV3  N6   HN6   SING  N  N  112  
BV3  C23  C24   SING  N  N  113  
BV3  C23  H231  SING  N  N  114  
BV3  C23  H232  SING  N  N  115  
BV3  C24  N7    SING  N  N  116  
BV3  C24  H241  SING  N  N  117  
BV3  C24  H242  SING  N  N  118  
BV3  N7   C25   SING  N  N  119  
BV3  N7   HN7   SING  N  N  120  
BV3  C25  O7    DOUB  N  N  121  
BV3  C25  O8    SING  N  N  122  
BV3  O8   C26   SING  N  N  123  
BV3  C26  C27   SING  N  N  124  
BV3  C26  H261  SING  N  N  125  
BV3  C26  H262  SING  N  N  126  
BV3  C27  N8    SING  N  N  127  
BV3  C27  C28   SING  N  N  128  
BV3  C27  H27   SING  N  N  129  
BV3  N8   HN81  SING  N  N  130  
BV3  N8   HN82  SING  N  N  131  
BV3  C28  O9    SING  N  N  132  
BV3  C28  H281  SING  N  N  133  
BV3  C28  H282  SING  N  N  134  
BV3  O9   C29   SING  N  N  135  
BV3  C29  O10   DOUB  N  N  136  
BV3  C29  N9    SING  N  N  137  
BV3  N9   C30   SING  N  N  138  
BV3  N9   HN9   SING  N  N  139  
BV3  C30  C31   SING  N  N  140  
BV3  C30  H301  SING  N  N  141  
BV3  C30  H302  SING  N  N  142  
BV3  C31  N10   SING  N  N  143  
BV3  C31  H311  SING  N  N  144  
BV3  C31  H312  SING  N  N  145  
BV3  N10  C32   SING  N  N  146  
BV3  N10  H10   SING  N  N  147  
BV3  C32  C33   DOUB  Y  N  148  
BV3  C32  C45   SING  Y  N  149  
BV3  C33  N11   SING  N  N  150  
BV3  C33  C44   SING  Y  N  151  
BV3  N11  C34   SING  N  N  152  
BV3  N11  H11   SING  N  N  153  
BV3  C34  C35   SING  N  N  154  
BV3  C34  H341  SING  N  N  155  
BV3  C34  H342  SING  N  N  156  
BV3  C35  C36   SING  N  N  157  
BV3  C35  H351  SING  N  N  158  
BV3  C35  H352  SING  N  N  159  
BV3  C36  N12   SING  N  N  160  
BV3  C36  H361  SING  N  N  161  
BV3  C36  H362  SING  N  N  162  
BV3  N12  C37   SING  N  N  163  
BV3  N12  C40   SING  N  N  164  
BV3  C37  C38   SING  N  N  165  
BV3  C37  H371  SING  N  N  166  
BV3  C37  H372  SING  N  N  167  
BV3  C38  N13   SING  N  N  168  
BV3  C38  H381  SING  N  N  169  
BV3  C38  H382  SING  N  N  170  
BV3  N13  C39   SING  N  N  171  
BV3  N13  C41   SING  N  N  172  
BV3  C39  C40   SING  N  N  173  
BV3  C39  H391  SING  N  N  174  
BV3  C39  H392  SING  N  N  175  
BV3  C40  H401  SING  N  N  176  
BV3  C40  H402  SING  N  N  177  
BV3  C41  C42   SING  N  N  178  
BV3  C41  H411  SING  N  N  179  
BV3  C41  H412  SING  N  N  180  
BV3  C42  C43   SING  N  N  181  
BV3  C42  H421  SING  N  N  182  
BV3  C42  H422  SING  N  N  183  
BV3  C43  H431  SING  N  N  184  
BV3  C43  H432  SING  N  N  185  
BV3  C44  O11   DOUB  N  N  186  
BV3  C44  C45   SING  Y  N  187  
BV3  C45  O12   DOUB  N  N  188  
BV3  C46  O13   DOUB  N  N  189  
BV3  C46  C47   SING  Y  N  190  
BV3  C47  O14   DOUB  N  N  191  
BV3  C48  O15   SING  N  N  192  
BV3  C48  C49   SING  N  N  193  
BV3  C48  H48   SING  N  N  194  
BV3  O15  H15   SING  N  N  195  
BV3  C49  O16   SING  N  N  196  
BV3  C49  C50   SING  N  N  197  
BV3  C49  H49   SING  N  N  198  
BV3  O16  H16   SING  N  N  199  
BV3  C50  O17   SING  N  N  200  
BV3  C50  H50   SING  N  N  201  
BV3  O17  H17   SING  N  N  202  
#   #
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
BV3  SMILES            ACDLabs               10.04  "O=[N+]([O-])c2cc(cc(OC1OC(CO)C(O)C(O)C1O)c2)C(=O)NCCCN3CCN(CC3)CCCNC=4C(=O)C(=O)C=4NCCNC(=O)OCC(N)COC(=O)NCCNC=5C(=O)C(=O)C=5NCCCN6CCN(CC6)CCCNC(=O)c8cc(OC7OC(C(O)C(O)C7O)CO)cc([N+]([O-])=O)c8"  
BV3  SMILES_CANONICAL  CACTVS                3.341  "NC(COC(=O)NCCNC1=C(NCCCN2CCN(CCCNC(=O)c3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc(c3)[N+]([O-])=O)CC2)C(=O)C1=O)COC(=O)NCCNC5=C(NCCCN6CCN(CCCNC(=O)c7cc(OC8OC(CO)C(O)C(O)C8O)cc(c7)[N+]([O-])=O)CC6)C(=O)C5=O"  
BV3  SMILES            CACTVS                3.341  "NC(COC(=O)NCCNC1=C(NCCCN2CCN(CCCNC(=O)c3cc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)cc(c3)[N+]([O-])=O)CC2)C(=O)C1=O)COC(=O)NCCNC5=C(NCCCN6CCN(CCCNC(=O)c7cc(OC8OC(CO)C(O)C(O)C8O)cc(c7)[N+]([O-])=O)CC6)C(=O)C5=O"  
BV3  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)CCCNC4=C(C(=O)C4=O)NCCNC(=O)OCC(COC(=O)NCCNC5=C(C(=O)C5=O)NCCCN6CCN(CC6)CCCNC(=O)c7cc(cc(c7)O[C@@H]8[C@@H]([C@@H]([C@@H]([C@@H](O8)CO)O)O)O)[N+](=O)[O-])N"  
BV3  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)CCCNC4=C(C(=O)C4=O)NCCNC(=O)OCC(COC(=O)NCCNC5=C(C(=O)C5=O)NCCCN6CCN(CC6)CCCNC(=O)c7cc(cc(c7)OC8C(C(C(C(O8)CO)O)O)O)[N+](=O)[O-])N"  
BV3  InChI             InChI                 1.03   "InChI=1S/C63H91N15O26/c64-37(33-99-62(93)71-11-9-67-46-44(50(83)52(46)85)65-5-1-13-73-17-21-75(22-18-73)15-3-7-69-58(91)35-25-38(77(95)96)29-40(27-35)101-60-56(89)54(87)48(81)42(31-79)103-60)34-100-63(94)72-12-10-68-47-45(51(84)53(47)86)66-6-2-14-74-19-23-76(24-20-74)16-4-8-70-59(92)36-26-39(78(97)98)30-41(28-36)102-61-57(90)55(88)49(82)43(32-80)104-61/h25-30,37,42-43,48-49,54-57,60-61,65-68,79-82,87-90H,1-24,31-34,64H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)/t37?,42-,43?,48+,49?,54+,55?,56-,57?,60+,61?/m1/s1"  
BV3  InChIKey          InChI                 1.03   HQTVCYHBYUXJDJ-ISUJOEFPSA-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
BV3  "SYSTEMATIC NAME"  ACDLabs               10.04  "2-amino-3-{[(2-{[2-({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}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}ethyl)carbamoyl]oxy}propyl (2-{[2-({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}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}ethyl)carbamate (non-preferred name)"  
BV3  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "[2-amino-3-[2-[[2-[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]propylamino]-3,4-dioxo-1-cyclobutenyl]amino]ethylcarbamoyloxy]propyl] N-[2-[[2-[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]propylamino]-3,4-dioxo-1-cyclobutenyl]amino]ethyl]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
BV3  "Create component"   2003-11-24  RCSB  
BV3  "Modify descriptor"  2011-06-04  RCSB  
BV3  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BV3
_pdbx_chem_comp_synonyms.name        BV3
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
