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-CYCLOBUTENYL]-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                    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                        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 InChI            InChI                1.02b 
;InChI=1/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/f/h69-72H
;
BV3 InChIKey         InChI                1.02b HQTVCYHBYUXJDJ-VHXXTGTODR 
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 
# 
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
;
# 
