data_BV4
# 
_chem_comp.id                                    BV4 
_chem_comp.name                                  1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPYL-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C79 H123 N15 O32" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BV4 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-25 
_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                        1794.903 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BV4 
_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        1RF2 
_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 
BV4 O31  O31  O 0  1 N N N -11.590 -22.459 2.357  -1.783 -24.571 30.780  O31  BV4 1   
BV4 C73  C73  C 0  1 N N N -10.834 -21.373 2.934  -0.977 -23.422 30.541  C73  BV4 2   
BV4 C72  C72  C 0  1 N N N -11.213 -21.130 4.406  -1.648 -22.507 29.516  C72  BV4 3   
BV4 O30  O30  O 0  1 N N N -10.864 -22.258 5.199  -2.865 -22.005 30.059  O30  BV4 4   
BV4 C71  C71  C 0  1 N N N -10.451 -19.930 4.971  -0.717 -21.347 29.154  C71  BV4 5   
BV4 O29  O29  O 0  1 N N N -9.046  -20.248 5.054  -0.547 -20.498 30.292  O29  BV4 6   
BV4 C70  C70  C 0  1 N N N -10.665 -18.731 4.056  0.656  -21.881 28.725  C70  BV4 7   
BV4 C75  C75  C 0  1 N N N -9.835  -17.494 4.472  1.660  -20.762 28.468  C75  BV4 8   
BV4 O32  O32  O 0  1 N N N -10.116 -16.373 3.590  2.896  -21.342 28.090  O32  BV4 9   
BV4 O28  O28  O 0  1 N N N -10.272 -19.018 2.673  1.213  -22.727 29.743  O28  BV4 10  
BV4 C74  C74  C 0  1 N N N -11.031 -20.094 2.117  0.403  -23.865 30.049  C74  BV4 11  
BV4 O25  O25  O 0  1 N N N -12.437 -19.833 2.133  0.269  -24.739 28.929  O25  BV4 12  
BV4 C66  C66  C 0  1 Y N N -12.793 -18.834 1.283  1.234  -25.696 28.781  C66  BV4 13  
BV4 C65  C65  C 0  1 Y N N -13.083 -19.148 -0.034 2.563  -25.318 28.620  C65  BV4 14  
BV4 C67  C67  C 0  1 Y N N -12.911 -17.521 1.737  0.879  -27.042 28.790  C67  BV4 15  
BV4 C68  C68  C 0  1 Y N N -13.289 -16.508 0.855  1.863  -28.019 28.638  C68  BV4 16  
BV4 N14  N14  N 1  1 N N N -13.371 -15.252 1.315  1.507  -29.393 28.647  N14  BV4 17  
BV4 O27  O27  O -1 1 N N N -13.709 -14.193 0.456  2.408  -30.256 28.509  O27  BV4 18  
BV4 O26  O26  O 0  1 N N N -13.084 -14.989 2.683  0.301  -29.708 28.793  O26  BV4 19  
BV4 C69  C69  C 0  1 Y N N -13.574 -16.829 -0.471 3.198  -27.645 28.477  C69  BV4 20  
BV4 C64  C64  C 0  1 Y N N -13.462 -18.139 -0.904 3.548  -26.295 28.468  C64  BV4 21  
BV4 C13  C13  C 0  1 N N N -13.755 -18.500 -2.351 4.939  -25.905 28.302  C13  BV4 22  
BV4 O24  O24  O 0  1 N N N -13.503 -19.621 -2.795 5.855  -26.676 28.636  O24  BV4 23  
BV4 N13  N13  N 0  1 N N N -14.281 -17.512 -3.052 5.183  -24.648 27.735  N13  BV4 24  
BV4 O1   O1   O 0  1 N N N ?       ?       ?      13.684 -6.633  -6.799  O1   BV4 25  
BV4 C1   C1   C 0  1 N N N ?       ?       ?      13.144 -5.347  -6.548  C1   BV4 26  
BV4 C2   C2   C 0  1 N N N ?       ?       ?      11.834 -5.211  -7.314  C2   BV4 27  
BV4 O2   O2   O 0  1 N N N ?       ?       ?      12.128 -5.419  -8.703  O2   BV4 28  
BV4 C3   C3   C 0  1 N N N ?       ?       ?      10.958 -5.422  -9.527  C3   BV4 29  
BV4 O3   O3   O 0  1 N N N ?       ?       ?      11.300 -5.683  -10.887 O3   BV4 30  
BV4 C4   C4   C 0  1 Y N N ?       ?       ?      11.939 -6.855  -11.151 C4   BV4 31  
BV4 C5   C5   C 0  1 Y N N ?       ?       ?      11.326 -8.069  -10.842 C5   BV4 32  
BV4 C6   C6   C 0  1 Y N N ?       ?       ?      11.996 -9.243  -11.119 C6   BV4 33  
BV4 C7   C7   C 0  1 Y N N ?       ?       ?      13.251 -9.258  -11.692 C7   BV4 34  
BV4 C8   C8   C 0  1 Y N N ?       ?       ?      13.864 -8.043  -12.001 C8   BV4 35  
BV4 C9   C9   C 0  1 Y N N ?       ?       ?      13.208 -6.842  -11.731 C9   BV4 36  
BV4 N1   N1   N 1  1 N N N ?       ?       ?      15.155 -8.030  -12.592 N1   BV4 37  
BV4 O4   O4   O -1 1 N N N ?       ?       ?      15.727 -9.122  -12.827 O4   BV4 38  
BV4 O5   O5   O 0  1 N N N ?       ?       ?      15.688 -6.927  -12.863 O5   BV4 39  
BV4 C10  C10  C 0  1 N N N ?       ?       ?      11.342 -10.536 -10.790 C10  BV4 40  
BV4 O6   O6   O 0  1 N N N ?       ?       ?      11.651 -11.543 -11.422 O6   BV4 41  
BV4 N2   N2   N 0  1 N N N ?       ?       ?      10.421 -10.509 -9.749  N2   BV4 42  
BV4 C11  C11  C 0  1 N N N ?       ?       ?      9.724  -11.683 -9.299  C11  BV4 43  
BV4 C12  C12  C 0  1 N N N ?       ?       ?      10.475 -12.422 -8.193  C12  BV4 44  
BV4 C14  C14  C 0  1 N N N ?       ?       ?      10.733 -11.574 -6.950  C14  BV4 45  
BV4 N3   N3   N 0  1 N N N ?       ?       ?      9.500  -11.069 -6.349  N3   BV4 46  
BV4 C15  C15  C 0  1 N N N ?       ?       ?      8.662  -12.176 -5.871  C15  BV4 47  
BV4 C16  C16  C 0  1 N N N ?       ?       ?      7.370  -11.648 -5.239  C16  BV4 48  
BV4 N4   N4   N 0  1 N N N ?       ?       ?      7.665  -10.718 -4.142  N4   BV4 49  
BV4 C17  C17  C 0  1 N N N ?       ?       ?      8.504  -9.612  -4.620  C17  BV4 50  
BV4 C18  C18  C 0  1 N N N ?       ?       ?      9.797  -10.140 -5.251  C18  BV4 51  
BV4 C19  C19  C 0  1 N N N ?       ?       ?      6.432  -10.212 -3.543  C19  BV4 52  
BV4 C20  C20  C 0  1 N N N ?       ?       ?      5.600  -11.316 -2.894  C20  BV4 53  
BV4 C21  C21  C 0  1 N N N ?       ?       ?      6.337  -12.077 -1.793  C21  BV4 54  
BV4 N5   N5   N 0  1 N N N ?       ?       ?      7.540  -12.757 -2.287  N5   BV4 55  
BV4 C22  C22  C 0  1 Y N N ?       ?       ?      8.325  -13.453 -1.509  C22  BV4 56  
BV4 C23  C23  C 0  1 Y N N ?       ?       ?      8.449  -13.828 -0.232  C23  BV4 57  
BV4 N6   N6   N 0  1 N N N ?       ?       ?      7.817  -13.678 0.932   N6   BV4 58  
BV4 C24  C24  C 0  1 N N N ?       ?       ?      6.608  -12.913 1.072   C24  BV4 59  
BV4 C25  C25  C 0  1 N N N ?       ?       ?      6.102  -12.878 2.508   C25  BV4 60  
BV4 C26  C26  C 0  1 N N N ?       ?       ?      7.099  -12.243 3.470   C26  BV4 61  
BV4 O7   O7   O 0  1 N N N ?       ?       ?      6.550  -12.270 4.780   O7   BV4 62  
BV4 C27  C27  C 0  1 N N N ?       ?       ?      7.437  -11.689 5.729   C27  BV4 63  
BV4 C28  C28  C 0  1 N N N ?       ?       ?      6.788  -11.726 7.099   C28  BV4 64  
BV4 O8   O8   O 0  1 N N N ?       ?       ?      5.585  -10.972 7.063   O8   BV4 65  
BV4 C29  C29  C 0  1 N N N ?       ?       ?      4.931  -10.971 8.327   C29  BV4 66  
BV4 C30  C30  C 0  1 N N N ?       ?       ?      3.658  -10.154 8.225   C30  BV4 67  
BV4 O9   O9   O 0  1 N N N ?       ?       ?      3.992  -8.818  7.872   O9   BV4 68  
BV4 C31  C31  C 0  1 N N N ?       ?       ?      2.831  -8.008  7.740   C31  BV4 69  
BV4 C32  C32  C 0  1 N N N ?       ?       ?      3.259  -6.596  7.362   C32  BV4 70  
BV4 C33  C33  C 0  1 N N N ?       ?       ?      2.082  -5.641  7.214   C33  BV4 71  
BV4 N7   N7   N 0  1 N N N ?       ?       ?      1.327  -5.500  8.438   N7   BV4 72  
BV4 C34  C34  C 0  1 N N N ?       ?       ?      1.598  -4.549  9.399   C34  BV4 73  
BV4 O10  O10  O 0  1 N N N ?       ?       ?      2.494  -3.714  9.347   O10  BV4 74  
BV4 O11  O11  O 0  1 N N N ?       ?       ?      0.712  -4.667  10.438  O11  BV4 75  
BV4 C35  C35  C 0  1 N N N ?       ?       ?      0.874  -3.744  11.509  C35  BV4 76  
BV4 C36  C36  C 0  1 N N N ?       ?       ?      1.825  -4.334  12.548  C36  BV4 77  
BV4 N8   N8   N 0  1 N N N ?       ?       ?      2.042  -3.388  13.623  N8   BV4 78  
BV4 C37  C37  C 0  1 N N N ?       ?       ?      1.280  -5.645  13.108  C37  BV4 79  
BV4 O12  O12  O 0  1 N N N ?       ?       ?      2.213  -6.183  14.052  O12  BV4 80  
BV4 C38  C38  C 0  1 N N N ?       ?       ?      1.854  -7.364  14.638  C38  BV4 81  
BV4 O13  O13  O 0  1 N N N ?       ?       ?      0.811  -7.967  14.407  O13  BV4 82  
BV4 N9   N9   N 0  1 N N N ?       ?       ?      2.837  -7.770  15.522  N9   BV4 83  
BV4 C39  C39  C 0  1 N N N ?       ?       ?      2.768  -8.975  16.303  C39  BV4 84  
BV4 C40  C40  C 0  1 N N N ?       ?       ?      3.378  -10.171 15.585  C40  BV4 85  
BV4 C41  C41  C 0  1 N N N ?       ?       ?      4.856  -9.979  15.266  C41  BV4 86  
BV4 O14  O14  O 0  1 N N N ?       ?       ?      5.331  -11.132 14.586  O14  BV4 87  
BV4 C42  C42  C 0  1 N N N ?       ?       ?      6.710  -11.013 14.259  C42  BV4 88  
BV4 C43  C43  C 0  1 N N N ?       ?       ?      7.164  -12.279 13.559  C43  BV4 89  
BV4 O15  O15  O 0  1 N N N ?       ?       ?      6.986  -13.383 14.435  O15  BV4 90  
BV4 C44  C44  C 0  1 N N N ?       ?       ?      7.396  -14.602 13.829  C44  BV4 91  
BV4 C45  C45  C 0  1 N N N ?       ?       ?      7.183  -15.739 14.809  C45  BV4 92  
BV4 O16  O16  O 0  1 N N N ?       ?       ?      7.971  -15.506 15.968  O16  BV4 93  
BV4 C46  C46  C 0  1 N N N ?       ?       ?      7.794  -16.534 16.935  C46  BV4 94  
BV4 C47  C47  C 0  1 N N N ?       ?       ?      8.664  -16.222 18.146  C47  BV4 95  
BV4 C48  C48  C 0  1 N N N ?       ?       ?      8.557  -17.280 19.237  C48  BV4 96  
BV4 N10  N10  N 0  1 N N N ?       ?       ?      8.985  -18.607 18.778  N10  BV4 97  
BV4 C49  C49  C 0  1 Y N N ?       ?       ?      8.955  -19.661 19.548  C49  BV4 98  
BV4 C50  C50  C 0  1 Y N N ?       ?       ?      8.627  -20.028 20.791  C50  BV4 99  
BV4 N11  N11  N 0  1 N N N ?       ?       ?      8.148  -19.486 21.911  N11  BV4 100 
BV4 C51  C51  C 0  1 N N N ?       ?       ?      7.818  -18.092 22.026  C51  BV4 101 
BV4 C52  C52  C 0  1 N N N ?       ?       ?      7.273  -17.730 23.406  C52  BV4 102 
BV4 C53  C53  C 0  1 N N N ?       ?       ?      5.986  -18.465 23.773  C53  BV4 103 
BV4 N12  N12  N 0  1 N N N ?       ?       ?      6.145  -19.918 23.757  N12  BV4 104 
BV4 C54  C54  C 0  1 N N N ?       ?       ?      7.115  -20.347 24.772  C54  BV4 105 
BV4 C55  C55  C 0  1 N N N ?       ?       ?      7.281  -21.871 24.760  C55  BV4 106 
BV4 N15  N15  N 0  1 N N N ?       ?       ?      5.990  -22.538 24.969  N15  BV4 107 
BV4 C56  C56  C 0  1 N N N ?       ?       ?      5.022  -22.110 23.952  C56  BV4 108 
BV4 C57  C57  C 0  1 N N N ?       ?       ?      4.855  -20.587 23.965  C57  BV4 109 
BV4 C58  C58  C 0  1 N N N ?       ?       ?      6.149  -23.991 24.955  C58  BV4 110 
BV4 C59  C59  C 0  1 N N N ?       ?       ?      7.029  -24.495 26.097  C59  BV4 111 
BV4 C60  C60  C 0  1 N N N ?       ?       ?      6.509  -24.129 27.485  C60  BV4 112 
BV4 C61  C61  C 0  1 Y N N ?       ?       ?      8.985  -21.412 20.584  C61  BV4 113 
BV4 O17  O17  O 0  1 N N N ?       ?       ?      9.027  -22.477 21.141  O17  BV4 114 
BV4 C62  C62  C 0  1 Y N N ?       ?       ?      9.353  -21.025 19.207  C62  BV4 115 
BV4 O18  O18  O 0  1 N N N ?       ?       ?      9.786  -21.679 18.295  O18  BV4 116 
BV4 C63  C63  C 0  1 Y N N ?       ?       ?      9.664  -14.575 -0.466  C63  BV4 117 
BV4 O19  O19  O 0  1 N N N ?       ?       ?      10.490 -15.248 0.093   O19  BV4 118 
BV4 C76  C76  C 0  1 Y N N ?       ?       ?      9.542  -14.171 -1.881  C76  BV4 119 
BV4 O20  O20  O 0  1 N N N ?       ?       ?      10.238 -14.412 -2.832  O20  BV4 120 
BV4 C77  C77  C 0  1 N N N ?       ?       ?      10.230 -4.078  -9.453  C77  BV4 121 
BV4 O21  O21  O 0  1 N N N ?       ?       ?      11.051 -3.059  -10.027 O21  BV4 122 
BV4 C78  C78  C 0  1 N N N ?       ?       ?      9.910  -3.748  -7.993  C78  BV4 123 
BV4 O22  O22  O 0  1 N N N ?       ?       ?      9.333  -2.453  -7.879  O22  BV4 124 
BV4 C79  C79  C 0  1 N N N ?       ?       ?      11.153 -3.850  -7.103  C79  BV4 125 
BV4 O23  O23  O 0  1 N N N ?       ?       ?      12.052 -2.789  -7.426  O23  BV4 126 
BV4 H31  H31  H 0  1 N N N -11.756 -22.277 1.439  -1.177 -25.290 31.019  H31  BV4 127 
BV4 H73  H73  H 0  1 N N N -9.772  -21.658 2.907  -0.882 -22.891 31.496  H73  BV4 128 
BV4 H72  H72  H 0  1 N N N -12.297 -20.948 4.438  -1.913 -23.077 28.618  H72  BV4 129 
BV4 H30  H30  H 0  1 N N N -10.786 -23.025 4.643  -3.195 -22.682 30.671  H30  BV4 130 
BV4 H71  H71  H 0  1 N N N -10.821 -19.690 5.979  -1.164 -20.731 28.366  H71  BV4 131 
BV4 H29  H29  H 0  1 N N N -8.684  -20.318 4.178  -0.472 -21.084 31.059  H29  BV4 132 
BV4 H70  H70  H 0  1 N N N -11.742 -18.522 4.140  0.559  -22.462 27.800  H70  BV4 133 
BV4 H751 1H75 H 0  0 N N N -10.096 -17.215 5.504  1.802  -20.173 29.375  H751 BV4 134 
BV4 H752 2H75 H 0  0 N N N -8.766  -17.743 4.403  1.304  -20.118 27.664  H752 BV4 135 
BV4 H32  H32  H 0  1 N N N -10.177 -15.575 4.101  2.842  -22.289 28.301  H32  BV4 136 
BV4 H74  H74  H 0  1 N N N -10.673 -20.204 1.083  0.908  -24.438 30.832  H74  BV4 137 
BV4 H65  H65  H 0  1 N N N -13.014 -20.169 -0.379 2.832  -24.264 28.614  H65  BV4 138 
BV4 H67  H67  H 0  1 N N N -12.710 -17.288 2.772  -0.163 -27.326 28.916  H67  BV4 139 
BV4 H69  H69  H 0  1 N N N -13.882 -16.056 -1.160 3.967  -28.405 28.358  H69  BV4 140 
BV4 H13  H13  H 0  1 N N N -15.120 -17.528 -3.596 4.400  -24.084 27.422  H13  BV4 141 
BV4 HO1  HO1  H 0  1 N N N ?       ?       ?      14.632 -6.590  -6.591  HO1  BV4 142 
BV4 H11A 1H1  H 0  0 N N N ?       ?       ?      12.965 -5.235  -5.478  H11A BV4 143 
BV4 H12  2H1  H 0  1 N N N ?       ?       ?      13.853 -4.589  -6.882  H12  BV4 144 
BV4 H2   H2   H 0  1 N N N ?       ?       ?      11.160 -6.011  -6.982  H2   BV4 145 
BV4 H3   H3   H 0  1 N N N ?       ?       ?      10.291 -6.227  -9.192  H3   BV4 146 
BV4 H5   H5   H 0  1 N N N ?       ?       ?      10.337 -8.074  -10.390 H5   BV4 147 
BV4 H7   H7   H 0  1 N N N ?       ?       ?      13.760 -10.196 -11.902 H7   BV4 148 
BV4 H9   H9   H 0  1 N N N ?       ?       ?      13.680 -5.892  -11.970 H9   BV4 149 
BV4 HN2  HN2  H 0  1 N N N ?       ?       ?      10.266 -9.645  -9.234  HN2  BV4 150 
BV4 H111 1H11 H 0  0 N N N ?       ?       ?      8.749  -11.351 -8.929  H111 BV4 151 
BV4 H112 2H11 H 0  0 N N N ?       ?       ?      9.555  -12.326 -10.168 H112 BV4 152 
BV4 H121 1H12 H 0  0 N N N ?       ?       ?      9.903  -13.310 -7.898  H121 BV4 153 
BV4 H122 2H12 H 0  0 N N N ?       ?       ?      11.432 -12.775 -8.596  H122 BV4 154 
BV4 H141 1H14 H 0  0 N N N ?       ?       ?      11.272 -12.139 -6.183  H141 BV4 155 
BV4 H142 2H14 H 0  0 N N N ?       ?       ?      11.338 -10.700 -7.214  H142 BV4 156 
BV4 H151 1H15 H 0  0 N N N ?       ?       ?      9.208  -12.790 -5.142  H151 BV4 157 
BV4 H152 2H15 H 0  0 N N N ?       ?       ?      8.398  -12.826 -6.713  H152 BV4 158 
BV4 H161 1H16 H 0  0 N N N ?       ?       ?      6.753  -11.160 -6.006  H161 BV4 159 
BV4 H162 2H16 H 0  0 N N N ?       ?       ?      6.796  -12.500 -4.853  H162 BV4 160 
BV4 H171 1H17 H 0  0 N N N ?       ?       ?      8.769  -8.961  -3.777  H171 BV4 161 
BV4 H172 2H17 H 0  0 N N N ?       ?       ?      7.959  -8.997  -5.349  H172 BV4 162 
BV4 H181 1H18 H 0  0 N N N ?       ?       ?      10.370 -9.288  -5.637  H181 BV4 163 
BV4 H182 2H18 H 0  0 N N N ?       ?       ?      10.412 -10.629 -4.484  H182 BV4 164 
BV4 H191 1H19 H 0  0 N N N ?       ?       ?      5.869  -9.693  -4.325  H191 BV4 165 
BV4 H192 2H19 H 0  0 N N N ?       ?       ?      6.724  -9.474  -2.790  H192 BV4 166 
BV4 H201 1H20 H 0  0 N N N ?       ?       ?      5.285  -12.021 -3.673  H201 BV4 167 
BV4 H202 2H20 H 0  0 N N N ?       ?       ?      4.689  -10.880 -2.467  H202 BV4 168 
BV4 H211 1H21 H 0  0 N N N ?       ?       ?      5.685  -12.849 -1.374  H211 BV4 169 
BV4 H212 2H21 H 0  0 N N N ?       ?       ?      6.639  -11.411 -0.979  H212 BV4 170 
BV4 HN5  HN5  H 0  1 N N N ?       ?       ?      7.757  -12.672 -3.280  HN5  BV4 171 
BV4 HN6  HN6  H 0  1 N N N ?       ?       ?      8.228  -14.137 1.749   HN6  BV4 172 
BV4 H241 1H24 H 0  0 N N N ?       ?       ?      5.861  -13.376 0.421   H241 BV4 173 
BV4 H242 2H24 H 0  0 N N N ?       ?       ?      6.807  -11.903 0.700   H242 BV4 174 
BV4 H251 1H25 H 0  0 N N N ?       ?       ?      5.162  -12.314 2.547   H251 BV4 175 
BV4 H252 2H25 H 0  0 N N N ?       ?       ?      5.859  -13.891 2.853   H252 BV4 176 
BV4 H261 1H26 H 0  0 N N N ?       ?       ?      8.045  -12.793 3.482   H261 BV4 177 
BV4 H262 2H26 H 0  0 N N N ?       ?       ?      7.295  -11.201 3.197   H262 BV4 178 
BV4 H271 1H27 H 0  0 N N N ?       ?       ?      8.370  -12.261 5.719   H271 BV4 179 
BV4 H272 2H27 H 0  0 N N N ?       ?       ?      7.634  -10.657 5.426   H272 BV4 180 
BV4 H281 1H28 H 0  0 N N N ?       ?       ?      7.443  -11.286 7.858   H281 BV4 181 
BV4 H282 2H28 H 0  0 N N N ?       ?       ?      6.540  -12.754 7.378   H282 BV4 182 
BV4 H291 1H29 H 0  0 N N N ?       ?       ?      4.714  -12.009 8.598   H291 BV4 183 
BV4 H292 2H29 H 0  0 N N N ?       ?       ?      5.611  -10.532 9.063   H292 BV4 184 
BV4 H301 1H30 H 0  0 N N N ?       ?       ?      3.127  -10.131 9.182   H301 BV4 185 
BV4 H302 2H30 H 0  0 N N N ?       ?       ?      3.003  -10.560 7.449   H302 BV4 186 
BV4 H311 1H31 H 0  0 N N N ?       ?       ?      2.294  -8.018  8.694   H311 BV4 187 
BV4 H312 2H31 H 0  0 N N N ?       ?       ?      2.190  -8.442  6.966   H312 BV4 188 
BV4 H321 1H32 H 0  0 N N N ?       ?       ?      3.815  -6.634  6.416   H321 BV4 189 
BV4 H322 2H32 H 0  0 N N N ?       ?       ?      3.967  -6.218  8.110   H322 BV4 190 
BV4 H331 1H33 H 0  0 N N N ?       ?       ?      2.438  -4.643  6.942   H331 BV4 191 
BV4 H332 2H33 H 0  0 N N N ?       ?       ?      1.394  -5.983  6.434   H332 BV4 192 
BV4 HN7  HN7  H 0  1 N N N ?       ?       ?      0.553  -6.137  8.599   HN7  BV4 193 
BV4 H351 1H35 H 0  0 N N N ?       ?       ?      1.257  -2.802  11.101  H351 BV4 194 
BV4 H352 2H35 H 0  0 N N N ?       ?       ?      -0.114 -3.564  11.946  H352 BV4 195 
BV4 H36  H36  H 0  1 N N N ?       ?       ?      2.814  -4.495  12.102  H36  BV4 196 
BV4 HN81 1HN8 H 0  0 N N N ?       ?       ?      2.981  -3.110  13.837  HN81 BV4 197 
BV4 HN82 2HN8 H 0  0 N N N ?       ?       ?      1.286  -3.194  14.252  HN82 BV4 198 
BV4 H371 1H37 H 0  0 N N N ?       ?       ?      1.149  -6.384  12.310  H371 BV4 199 
BV4 H372 2H37 H 0  0 N N N ?       ?       ?      0.320  -5.497  13.615  H372 BV4 200 
BV4 HN9  HN9  H 0  1 N N N ?       ?       ?      3.661  -7.179  15.626  HN9  BV4 201 
BV4 H391 1H39 H 0  0 N N N ?       ?       ?      1.709  -9.160  16.510  H391 BV4 202 
BV4 H392 2H39 H 0  0 N N N ?       ?       ?      3.275  -8.786  17.255  H392 BV4 203 
BV4 H401 1H40 H 0  0 N N N ?       ?       ?      3.263  -11.066 16.210  H401 BV4 204 
BV4 H402 2H40 H 0  0 N N N ?       ?       ?      2.831  -10.382 14.657  H402 BV4 205 
BV4 H411 1H41 H 0  0 N N N ?       ?       ?      5.012  -9.109  14.620  H411 BV4 206 
BV4 H412 2H41 H 0  0 N N N ?       ?       ?      5.439  -9.851  16.184  H412 BV4 207 
BV4 H421 1H42 H 0  0 N N N ?       ?       ?      6.833  -10.139 13.613  H421 BV4 208 
BV4 H422 2H42 H 0  0 N N N ?       ?       ?      7.271  -10.867 15.187  H422 BV4 209 
BV4 H431 1H43 H 0  0 N N N ?       ?       ?      8.224  -12.224 13.291  H431 BV4 210 
BV4 H432 2H43 H 0  0 N N N ?       ?       ?      6.566  -12.455 12.660  H432 BV4 211 
BV4 H441 1H44 H 0  0 N N N ?       ?       ?      6.803  -14.747 12.920  H441 BV4 212 
BV4 H442 2H44 H 0  0 N N N ?       ?       ?      8.455  -14.515 13.568  H442 BV4 213 
BV4 H451 1H45 H 0  0 N N N ?       ?       ?      7.489  -16.696 14.375  H451 BV4 214 
BV4 H452 2H45 H 0  0 N N N ?       ?       ?      6.133  -15.791 15.113  H452 BV4 215 
BV4 H461 1H46 H 0  0 N N N ?       ?       ?      8.075  -17.488 16.479  H461 BV4 216 
BV4 H462 2H46 H 0  0 N N N ?       ?       ?      6.736  -16.569 17.213  H462 BV4 217 
BV4 H471 1H47 H 0  0 N N N ?       ?       ?      8.368  -15.248 18.556  H471 BV4 218 
BV4 H472 2H47 H 0  0 N N N ?       ?       ?      9.707  -16.108 17.825  H472 BV4 219 
BV4 H481 1H48 H 0  0 N N N ?       ?       ?      9.197  -17.013 20.084  H481 BV4 220 
BV4 H482 2H48 H 0  0 N N N ?       ?       ?      7.528  -17.367 19.601  H482 BV4 221 
BV4 H10  H10  H 0  1 N N N ?       ?       ?      9.316  -18.689 17.817  H10  BV4 222 
BV4 H11  H11  H 0  1 N N N ?       ?       ?      8.017  -20.109 22.712  H11  BV4 223 
BV4 H511 1H51 H 0  0 N N N ?       ?       ?      8.738  -17.531 21.830  H511 BV4 224 
BV4 H512 2H51 H 0  0 N N N ?       ?       ?      7.101  -17.852 21.236  H512 BV4 225 
BV4 H521 1H52 H 0  0 N N N ?       ?       ?      8.032  -17.954 24.166  H521 BV4 226 
BV4 H522 2H52 H 0  0 N N N ?       ?       ?      7.095  -16.648 23.439  H522 BV4 227 
BV4 H531 1H53 H 0  0 N N N ?       ?       ?      5.629  -18.179 24.766  H531 BV4 228 
BV4 H532 2H53 H 0  0 N N N ?       ?       ?      5.200  -18.224 23.049  H532 BV4 229 
BV4 H541 1H54 H 0  0 N N N ?       ?       ?      6.803  -20.016 25.772  H541 BV4 230 
BV4 H542 2H54 H 0  0 N N N ?       ?       ?      8.090  -19.889 24.566  H542 BV4 231 
BV4 H551 1H55 H 0  0 N N N ?       ?       ?      7.733  -22.187 23.811  H551 BV4 232 
BV4 H552 2H55 H 0  0 N N N ?       ?       ?      7.974  -22.152 25.562  H552 BV4 233 
BV4 H561 1H56 H 0  0 N N N ?       ?       ?      4.047  -22.569 24.158  H561 BV4 234 
BV4 H562 2H56 H 0  0 N N N ?       ?       ?      5.335  -22.441 22.952  H562 BV4 235 
BV4 H571 1H57 H 0  0 N N N ?       ?       ?      4.163  -20.305 23.163  H571 BV4 236 
BV4 H572 2H57 H 0  0 N N N ?       ?       ?      4.402  -20.271 24.915  H572 BV4 237 
BV4 H581 1H58 H 0  0 N N N ?       ?       ?      6.556  -24.274 23.980  H581 BV4 238 
BV4 H582 2H58 H 0  0 N N N ?       ?       ?      5.146  -24.421 25.041  H582 BV4 239 
BV4 H591 1H59 H 0  0 N N N ?       ?       ?      8.038  -24.084 25.968  H591 BV4 240 
BV4 H592 2H59 H 0  0 N N N ?       ?       ?      7.116  -25.587 26.033  H592 BV4 241 
BV4 H601 1H60 H 0  0 N N N ?       ?       ?      6.447  -23.041 27.584  H601 BV4 242 
BV4 H602 2H60 H 0  0 N N N ?       ?       ?      7.169  -24.504 28.273  H602 BV4 243 
BV4 H77  H77  H 0  1 N N N ?       ?       ?      9.315  -4.098  -10.055 H77  BV4 244 
BV4 H21  H21  H 0  1 N N N ?       ?       ?      11.549 -2.667  -9.294  H21  BV4 245 
BV4 H78  H78  H 0  1 N N N ?       ?       ?      9.166  -4.466  -7.626  H78  BV4 246 
BV4 H22  H22  H 0  1 N N N ?       ?       ?      9.701  -2.053  -7.075  H22  BV4 247 
BV4 H79  H79  H 0  1 N N N ?       ?       ?      10.865 -3.713  -6.054  H79  BV4 248 
BV4 H23  H23  H 0  1 N N N ?       ?       ?      12.462 -2.514  -6.592  H23  BV4 249 
# 
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 
BV4 O31 C73  SING N N 1   
BV4 O31 H31  SING N N 2   
BV4 C73 C72  SING N N 3   
BV4 C73 C74  SING N N 4   
BV4 C73 H73  SING N N 5   
BV4 C72 O30  SING N N 6   
BV4 C72 C71  SING N N 7   
BV4 C72 H72  SING N N 8   
BV4 O30 H30  SING N N 9   
BV4 C71 O29  SING N N 10  
BV4 C71 C70  SING N N 11  
BV4 C71 H71  SING N N 12  
BV4 O29 H29  SING N N 13  
BV4 C70 C75  SING N N 14  
BV4 C70 O28  SING N N 15  
BV4 C70 H70  SING N N 16  
BV4 C75 O32  SING N N 17  
BV4 C75 H751 SING N N 18  
BV4 C75 H752 SING N N 19  
BV4 O32 H32  SING N N 20  
BV4 O28 C74  SING N N 21  
BV4 C74 O25  SING N N 22  
BV4 C74 H74  SING N N 23  
BV4 O25 C66  SING N N 24  
BV4 C66 C65  SING Y N 25  
BV4 C66 C67  DOUB Y N 26  
BV4 C65 C64  DOUB Y N 27  
BV4 C65 H65  SING N N 28  
BV4 C67 C68  SING Y N 29  
BV4 C67 H67  SING N N 30  
BV4 C68 N14  SING N N 31  
BV4 C68 C69  DOUB Y N 32  
BV4 N14 O27  SING N N 33  
BV4 N14 O26  DOUB N N 34  
BV4 C69 C64  SING Y N 35  
BV4 C69 H69  SING N N 36  
BV4 C64 C13  SING N N 37  
BV4 C13 O24  DOUB N N 38  
BV4 C13 N13  SING N N 39  
BV4 N13 C60  SING N N 40  
BV4 N13 H13  SING N N 41  
BV4 O1  C1   SING N N 42  
BV4 O1  HO1  SING N N 43  
BV4 C1  C2   SING N N 44  
BV4 C1  H11A SING N N 45  
BV4 C1  H12  SING N N 46  
BV4 C2  O2   SING N N 47  
BV4 C2  C79  SING N N 48  
BV4 C2  H2   SING N N 49  
BV4 O2  C3   SING N N 50  
BV4 C3  O3   SING N N 51  
BV4 C3  C77  SING N N 52  
BV4 C3  H3   SING N N 53  
BV4 O3  C4   SING N N 54  
BV4 C4  C5   DOUB Y N 55  
BV4 C4  C9   SING Y N 56  
BV4 C5  C6   SING Y N 57  
BV4 C5  H5   SING N N 58  
BV4 C6  C7   DOUB Y N 59  
BV4 C6  C10  SING N N 60  
BV4 C7  C8   SING Y N 61  
BV4 C7  H7   SING N N 62  
BV4 C8  C9   DOUB Y N 63  
BV4 C8  N1   SING N N 64  
BV4 C9  H9   SING N N 65  
BV4 N1  O4   SING N N 66  
BV4 N1  O5   DOUB N N 67  
BV4 C10 O6   DOUB N N 68  
BV4 C10 N2   SING N N 69  
BV4 N2  C11  SING N N 70  
BV4 N2  HN2  SING N N 71  
BV4 C11 C12  SING N N 72  
BV4 C11 H111 SING N N 73  
BV4 C11 H112 SING N N 74  
BV4 C12 C14  SING N N 75  
BV4 C12 H121 SING N N 76  
BV4 C12 H122 SING N N 77  
BV4 C14 N3   SING N N 78  
BV4 C14 H141 SING N N 79  
BV4 C14 H142 SING N N 80  
BV4 N3  C15  SING N N 81  
BV4 N3  C18  SING N N 82  
BV4 C15 C16  SING N N 83  
BV4 C15 H151 SING N N 84  
BV4 C15 H152 SING N N 85  
BV4 C16 N4   SING N N 86  
BV4 C16 H161 SING N N 87  
BV4 C16 H162 SING N N 88  
BV4 N4  C17  SING N N 89  
BV4 N4  C19  SING N N 90  
BV4 C17 C18  SING N N 91  
BV4 C17 H171 SING N N 92  
BV4 C17 H172 SING N N 93  
BV4 C18 H181 SING N N 94  
BV4 C18 H182 SING N N 95  
BV4 C19 C20  SING N N 96  
BV4 C19 H191 SING N N 97  
BV4 C19 H192 SING N N 98  
BV4 C20 C21  SING N N 99  
BV4 C20 H201 SING N N 100 
BV4 C20 H202 SING N N 101 
BV4 C21 N5   SING N N 102 
BV4 C21 H211 SING N N 103 
BV4 C21 H212 SING N N 104 
BV4 N5  C22  SING N N 105 
BV4 N5  HN5  SING N N 106 
BV4 C22 C23  DOUB Y N 107 
BV4 C22 C76  SING Y N 108 
BV4 C23 N6   SING N N 109 
BV4 C23 C63  SING Y N 110 
BV4 N6  C24  SING N N 111 
BV4 N6  HN6  SING N N 112 
BV4 C24 C25  SING N N 113 
BV4 C24 H241 SING N N 114 
BV4 C24 H242 SING N N 115 
BV4 C25 C26  SING N N 116 
BV4 C25 H251 SING N N 117 
BV4 C25 H252 SING N N 118 
BV4 C26 O7   SING N N 119 
BV4 C26 H261 SING N N 120 
BV4 C26 H262 SING N N 121 
BV4 O7  C27  SING N N 122 
BV4 C27 C28  SING N N 123 
BV4 C27 H271 SING N N 124 
BV4 C27 H272 SING N N 125 
BV4 C28 O8   SING N N 126 
BV4 C28 H281 SING N N 127 
BV4 C28 H282 SING N N 128 
BV4 O8  C29  SING N N 129 
BV4 C29 C30  SING N N 130 
BV4 C29 H291 SING N N 131 
BV4 C29 H292 SING N N 132 
BV4 C30 O9   SING N N 133 
BV4 C30 H301 SING N N 134 
BV4 C30 H302 SING N N 135 
BV4 O9  C31  SING N N 136 
BV4 C31 C32  SING N N 137 
BV4 C31 H311 SING N N 138 
BV4 C31 H312 SING N N 139 
BV4 C32 C33  SING N N 140 
BV4 C32 H321 SING N N 141 
BV4 C32 H322 SING N N 142 
BV4 C33 N7   SING N N 143 
BV4 C33 H331 SING N N 144 
BV4 C33 H332 SING N N 145 
BV4 N7  C34  SING N N 146 
BV4 N7  HN7  SING N N 147 
BV4 C34 O10  DOUB N N 148 
BV4 C34 O11  SING N N 149 
BV4 O11 C35  SING N N 150 
BV4 C35 C36  SING N N 151 
BV4 C35 H351 SING N N 152 
BV4 C35 H352 SING N N 153 
BV4 C36 N8   SING N N 154 
BV4 C36 C37  SING N N 155 
BV4 C36 H36  SING N N 156 
BV4 N8  HN81 SING N N 157 
BV4 N8  HN82 SING N N 158 
BV4 C37 O12  SING N N 159 
BV4 C37 H371 SING N N 160 
BV4 C37 H372 SING N N 161 
BV4 O12 C38  SING N N 162 
BV4 C38 O13  DOUB N N 163 
BV4 C38 N9   SING N N 164 
BV4 N9  C39  SING N N 165 
BV4 N9  HN9  SING N N 166 
BV4 C39 C40  SING N N 167 
BV4 C39 H391 SING N N 168 
BV4 C39 H392 SING N N 169 
BV4 C40 C41  SING N N 170 
BV4 C40 H401 SING N N 171 
BV4 C40 H402 SING N N 172 
BV4 C41 O14  SING N N 173 
BV4 C41 H411 SING N N 174 
BV4 C41 H412 SING N N 175 
BV4 O14 C42  SING N N 176 
BV4 C42 C43  SING N N 177 
BV4 C42 H421 SING N N 178 
BV4 C42 H422 SING N N 179 
BV4 C43 O15  SING N N 180 
BV4 C43 H431 SING N N 181 
BV4 C43 H432 SING N N 182 
BV4 O15 C44  SING N N 183 
BV4 C44 C45  SING N N 184 
BV4 C44 H441 SING N N 185 
BV4 C44 H442 SING N N 186 
BV4 C45 O16  SING N N 187 
BV4 C45 H451 SING N N 188 
BV4 C45 H452 SING N N 189 
BV4 O16 C46  SING N N 190 
BV4 C46 C47  SING N N 191 
BV4 C46 H461 SING N N 192 
BV4 C46 H462 SING N N 193 
BV4 C47 C48  SING N N 194 
BV4 C47 H471 SING N N 195 
BV4 C47 H472 SING N N 196 
BV4 C48 N10  SING N N 197 
BV4 C48 H481 SING N N 198 
BV4 C48 H482 SING N N 199 
BV4 N10 C49  SING N N 200 
BV4 N10 H10  SING N N 201 
BV4 C49 C50  DOUB Y N 202 
BV4 C49 C62  SING Y N 203 
BV4 C50 N11  SING N N 204 
BV4 C50 C61  SING Y N 205 
BV4 N11 C51  SING N N 206 
BV4 N11 H11  SING N N 207 
BV4 C51 C52  SING N N 208 
BV4 C51 H511 SING N N 209 
BV4 C51 H512 SING N N 210 
BV4 C52 C53  SING N N 211 
BV4 C52 H521 SING N N 212 
BV4 C52 H522 SING N N 213 
BV4 C53 N12  SING N N 214 
BV4 C53 H531 SING N N 215 
BV4 C53 H532 SING N N 216 
BV4 N12 C54  SING N N 217 
BV4 N12 C57  SING N N 218 
BV4 C54 C55  SING N N 219 
BV4 C54 H541 SING N N 220 
BV4 C54 H542 SING N N 221 
BV4 C55 N15  SING N N 222 
BV4 C55 H551 SING N N 223 
BV4 C55 H552 SING N N 224 
BV4 N15 C56  SING N N 225 
BV4 N15 C58  SING N N 226 
BV4 C56 C57  SING N N 227 
BV4 C56 H561 SING N N 228 
BV4 C56 H562 SING N N 229 
BV4 C57 H571 SING N N 230 
BV4 C57 H572 SING N N 231 
BV4 C58 C59  SING N N 232 
BV4 C58 H581 SING N N 233 
BV4 C58 H582 SING N N 234 
BV4 C59 C60  SING N N 235 
BV4 C59 H591 SING N N 236 
BV4 C59 H592 SING N N 237 
BV4 C60 H601 SING N N 238 
BV4 C60 H602 SING N N 239 
BV4 C61 O17  DOUB N N 240 
BV4 C61 C62  SING Y N 241 
BV4 C62 O18  DOUB N N 242 
BV4 C63 O19  DOUB N N 243 
BV4 C63 C76  SING Y N 244 
BV4 C76 O20  DOUB N N 245 
BV4 C77 O21  SING N N 246 
BV4 C77 C78  SING N N 247 
BV4 C77 H77  SING N N 248 
BV4 O21 H21  SING N N 249 
BV4 C78 O22  SING N N 250 
BV4 C78 C79  SING N N 251 
BV4 C78 H78  SING N N 252 
BV4 O22 H22  SING N N 253 
BV4 C79 O23  SING N N 254 
BV4 C79 H79  SING N N 255 
BV4 O23 H23  SING N N 256 
# 
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 
BV4 SMILES           ACDLabs              10.04 
O=C4C(NCCCN1CCN(CC1)CCCNC(=O)c3cc([N+]([O-])=O)cc(OC2OC(CO)C(O)C(O)C2O)c3)=C(C4=O)NCCCOCCOCCOCCCNC(=O)OCC(N)COC(=O)NCCCOCCOCCOCCCNC=5C(=O)C(=O)C=5NCCCN6CCN(CC6)CCCNC(=O)c8cc(OC7OC(C(O)C(O)C7O)CO)cc([N+]([O-])=O)c8 
BV4 InChI            InChI                1.02b 
;InChI=1/C79H123N15O32/c80-53(49-121-78(109)87-15-7-31-117-35-39-119-37-33-115-29-5-13-83-62-60(66(99)68(62)101)81-9-1-17-89-21-25-91(26-22-89)19-3-11-85-74(107)51-41-54(93(111)112)45-56(43-51)123-76-72(105)70(103)64(97)58(47-95)125-76)50-122-79(110)88-16-8-32-118-36-40-120-38-34-116-30-6-14-84-63-61(67(100)69(63)102)82-10-2-18-90-23-27-92(28-24-90)20-4-12-86-75(108)52-42-55(94(113)114)46-57(44-52)124-77-73(106)71(104)65(98)59(48-96)126-77/h41-46,53,58-59,64-65,70-73,76-77,81-84,95-98,103-106H,1-40,47-50,80H2,(H,85,107)(H,86,108)(H,87,109)(H,88,110)/t53?,58-,59?,64+,65?,70+,71?,72-,73?,76+,77?/m1/s1/f/h85-88H
;
BV4 InChIKey         InChI                1.02b BPHYTQORKHDHAH-GCAJSQFIDX 
BV4 SMILES_CANONICAL CACTVS               3.341 
NC(COC(=O)NCCCOCCOCCOCCCNC1=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)NCCCOCCOCCOCCCNC5=C(NCCCN6CCN(CCCNC(=O)c7cc(OC8OC(CO)C(O)C(O)C8O)cc(c7)[N+]([O-])=O)CC6)C(=O)C5=O 
BV4 SMILES           CACTVS               3.341 
NC(COC(=O)NCCCOCCOCCOCCCNC1=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)NCCCOCCOCCOCCCNC5=C(NCCCN6CCN(CCCNC(=O)c7cc(OC8OC(CO)C(O)C(O)C8O)cc(c7)[N+]([O-])=O)CC6)C(=O)C5=O 
BV4 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)NCCCOCCOCCOCCCNC(=O)OCC(COC(=O)NCCCOCCOCCOCCCNC5=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
;
BV4 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)NCCCOCCOCCOCCCNC(=O)OCC(COC(=O)NCCCOCCOCCOCCCNC5=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 
# 
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 
BV4 "SYSTEMATIC NAME" ACDLabs              10.04 
;2-amino-19-{[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}-5-oxo-4,10,13,16-tetraoxa-6-azanonadec-1-yl (3-{2-[2-(3-{[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}propoxy)ethoxy]ethoxy}propyl)carbamate (non-preferred name)
;
BV4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[2-amino-3-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]propyl] N-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propyl]carbamate
;
# 
