data_BV2
# 
_chem_comp.id                                    BV2 
_chem_comp.name                                  1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONYLOXY)-2-AMINO-PROPANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C51 H79 N11 O22" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BV2 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-24 
_chem_comp.pdbx_modified_date                    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                        1198.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BV2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1RD9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
BV2 O20  O20  O 0  1 N N N -11.502 -22.465 2.223  11.416 -13.419 -7.828  O20  BV2 1   
BV2 C48  C48  C 0  1 N N N -10.703 -21.400 2.743  10.196 -13.365 -8.559  C48  BV2 2   
BV2 C47  C47  C 0  1 N N N -11.102 -21.094 4.197  9.503  -14.727 -8.537  C47  BV2 3   
BV2 O19  O19  O 0  1 N N N -10.829 -22.202 5.079  9.124  -15.041 -7.199  O19  BV2 4   
BV2 C46  C46  C 0  1 N N N -10.357 -19.842 4.713  8.266  -14.706 -9.440  C46  BV2 5   
BV2 O18  O18  O 0  1 N N N -8.959  -20.188 4.891  7.284  -13.828 -8.885  O18  BV2 6   
BV2 C50  C50  C 0  1 N N N -10.549 -18.688 3.728  8.641  -14.209 -10.842 C50  BV2 7   
BV2 C51  C51  C 0  1 N N N -9.745  -17.439 4.173  7.424  -14.054 -11.749 C51  BV2 8   
BV2 O22  O22  O 0  1 N N N -10.033 -16.342 3.288  7.859  -13.583 -13.012 O22  BV2 9   
BV2 O21  O21  O 0  1 N N N -10.127 -19.076 2.388  9.284  -12.926 -10.771 O21  BV2 10  
BV2 C49  C49  C 0  1 N N N -10.893 -20.164 1.869  10.487 -12.930 -9.997  C49  BV2 11  
BV2 O15  O15  O 0  1 N N N -12.301 -19.884 1.832  11.486 -13.770 -10.572 O15  BV2 12  
BV2 C44  C44  C 0  1 Y N N -12.573 -18.912 0.924  11.864 -13.482 -11.855 C44  BV2 13  
BV2 C45  C45  C 0  1 Y N N -12.676 -19.158 -0.441 11.275 -12.415 -12.526 C45  BV2 14  
BV2 C43  C43  C 0  1 Y N N -12.757 -17.636 1.416  12.833 -14.260 -12.481 C43  BV2 15  
BV2 C42  C42  C 0  1 Y N N -13.040 -16.596 0.561  13.218 -13.968 -13.789 C42  BV2 16  
BV2 N11  N11  N 1  1 N N N -13.192 -15.382 1.088  14.207 -14.758 -14.432 N11  BV2 17  
BV2 O17  O17  O -1 1 N N N -13.667 -14.379 0.246  14.539 -14.478 -15.609 O17  BV2 18  
BV2 O16  O16  O 0  1 N N N -12.835 -15.108 2.526  14.723 -15.715 -13.805 O16  BV2 19  
BV2 C41  C41  C 0  1 Y N N -13.136 -16.834 -0.812 12.630 -12.899 -14.466 C41  BV2 20  
BV2 C40  C40  C 0  1 Y N N -12.958 -18.113 -1.321 11.659 -12.122 -13.834 C40  BV2 21  
BV2 C39  C39  C 0  1 N N N -13.053 -18.325 -2.849 11.048 -11.006 -14.539 C39  BV2 22  
BV2 O14  O14  O 0  1 N N N -13.287 -17.371 -3.589 11.657 -10.430 -15.457 O14  BV2 23  
BV2 N10  N10  N 0  1 N N N -12.846 -19.559 -3.304 9.754  -10.641 -14.149 N10  BV2 24  
BV2 O1   O1   O 0  1 N N N ?       ?       ?      13.726 -6.512  -22.593 O1   BV2 25  
BV2 C1   C1   C 0  1 N N N ?       ?       ?      12.957 -7.700  -22.531 C1   BV2 26  
BV2 C2   C2   C 0  1 N N N ?       ?       ?      11.497 -7.348  -22.785 C2   BV2 27  
BV2 O2   O2   O 0  1 N N N ?       ?       ?      11.108 -6.392  -21.788 O2   BV2 28  
BV2 C3   C3   C 0  1 N N N ?       ?       ?      9.780  -5.895  -21.979 C3   BV2 29  
BV2 O3   O3   O 0  1 N N N ?       ?       ?      9.462  -4.914  -20.994 O3   BV2 30  
BV2 C4   C4   C 0  1 Y N N ?       ?       ?      10.261 -3.813  -20.936 C4   BV2 31  
BV2 C5   C5   C 0  1 Y N N ?       ?       ?      10.960 -3.520  -19.765 C5   BV2 32  
BV2 C6   C6   C 0  1 Y N N ?       ?       ?      11.762 -2.398  -19.731 C6   BV2 33  
BV2 C7   C7   C 0  1 Y N N ?       ?       ?      11.898 -1.557  -20.816 C7   BV2 34  
BV2 C8   C8   C 0  1 Y N N ?       ?       ?      11.199 -1.851  -21.987 C8   BV2 35  
BV2 C9   C9   C 0  1 Y N N ?       ?       ?      10.381 -2.979  -22.047 C9   BV2 36  
BV2 N1   N1   N 1  1 N N N ?       ?       ?      11.322 -1.001  -23.119 N1   BV2 37  
BV2 O4   O4   O -1 1 N N N ?       ?       ?      12.063 0.008   -23.044 O4   BV2 38  
BV2 O5   O5   O 0  1 N N N ?       ?       ?      10.685 -1.284  -24.162 O5   BV2 39  
BV2 C10  C10  C 0  1 N N N ?       ?       ?      12.508 -2.087  -18.484 C10  BV2 40  
BV2 O6   O6   O 0  1 N N N ?       ?       ?      13.545 -1.433  -18.552 O6   BV2 41  
BV2 N2   N2   N 0  1 N N N ?       ?       ?      11.945 -2.555  -17.302 N2   BV2 42  
BV2 C11  C11  C 0  1 N N N ?       ?       ?      12.535 -2.314  -16.013 C11  BV2 43  
BV2 C12  C12  C 0  1 N N N ?       ?       ?      12.031 -1.024  -15.370 C12  BV2 44  
BV2 C13  C13  C 0  1 N N N ?       ?       ?      10.518 -0.989  -15.162 C13  BV2 45  
BV2 N3   N3   N 0  1 N N N ?       ?       ?      10.041 -2.086  -14.322 N3   BV2 46  
BV2 C14  C14  C 0  1 N N N ?       ?       ?      10.600 -1.986  -12.968 C14  BV2 47  
BV2 C15  C15  C 0  1 N N N ?       ?       ?      10.098 -3.133  -12.084 C15  BV2 48  
BV2 N4   N4   N 0  1 N N N ?       ?       ?      8.631  -3.150  -12.034 N4   BV2 49  
BV2 C16  C16  C 0  1 N N N ?       ?       ?      8.073  -3.251  -13.388 C16  BV2 50  
BV2 C17  C17  C 0  1 N N N ?       ?       ?      8.574  -2.104  -14.271 C17  BV2 51  
BV2 C18  C18  C 0  1 N N N ?       ?       ?      8.153  -4.245  -11.192 C18  BV2 52  
BV2 C19  C19  C 0  1 N N N ?       ?       ?      8.584  -4.096  -9.735  C19  BV2 53  
BV2 C20  C20  C 0  1 N N N ?       ?       ?      8.103  -2.803  -9.079  C20  BV2 54  
BV2 N5   N5   N 0  1 N N N ?       ?       ?      6.663  -2.678  -9.091  N5   BV2 55  
BV2 C21  C21  C 0  1 N N N ?       ?       ?      5.846  -3.146  -8.084  C21  BV2 56  
BV2 O7   O7   O 0  1 N N N ?       ?       ?      6.220  -3.719  -7.065  O7   BV2 57  
BV2 O8   O8   O 0  1 N N N ?       ?       ?      4.535  -2.879  -8.381  O8   BV2 58  
BV2 C22  C22  C 0  1 N N N ?       ?       ?      3.574  -3.309  -7.424  C22  BV2 59  
BV2 C23  C23  C 0  1 N N N ?       ?       ?      3.127  -4.731  -7.758  C23  BV2 60  
BV2 N6   N6   N 0  1 N N N ?       ?       ?      2.184  -5.205  -6.766  N6   BV2 61  
BV2 C24  C24  C 0  1 N N N ?       ?       ?      2.498  -4.796  -9.148  C24  BV2 62  
BV2 O9   O9   O 0  1 N N N ?       ?       ?      2.123  -6.147  -9.437  O9   BV2 63  
BV2 C25  C25  C 0  1 N N N ?       ?       ?      1.544  -6.357  -10.657 C25  BV2 64  
BV2 O10  O10  O 0  1 N N N ?       ?       ?      1.336  -5.479  -11.489 O10  BV2 65  
BV2 N7   N7   N 0  1 N N N ?       ?       ?      1.232  -7.696  -10.808 N7   BV2 66  
BV2 C26  C26  C 0  1 N N N ?       ?       ?      0.611  -8.249  -11.980 C26  BV2 67  
BV2 C27  C27  C 0  1 N N N ?       ?       ?      1.630  -8.708  -13.022 C27  BV2 68  
BV2 C28  C28  C 0  1 N N N ?       ?       ?      2.600  -9.769  -12.509 C28  BV2 69  
BV2 N8   N8   N 0  1 N N N ?       ?       ?      3.542  -10.211 -13.536 N8   BV2 70  
BV2 C29  C29  C 0  1 N N N ?       ?       ?      4.404  -9.102  -13.964 C29  BV2 71  
BV2 C30  C30  C 0  1 N N N ?       ?       ?      5.393  -9.563  -15.040 C30  BV2 72  
BV2 N9   N9   N 0  1 N N N ?       ?       ?      6.206  -10.686 -14.555 N9   BV2 73  
BV2 C31  C31  C 0  1 N N N ?       ?       ?      5.344  -11.795 -14.126 C31  BV2 74  
BV2 C32  C32  C 0  1 N N N ?       ?       ?      4.356  -11.332 -13.050 C32  BV2 75  
BV2 C33  C33  C 0  1 N N N ?       ?       ?      7.146  -11.128 -15.583 C33  BV2 76  
BV2 C34  C34  C 0  1 N N N ?       ?       ?      8.164  -10.049 -15.949 C34  BV2 77  
BV2 C35  C35  C 0  1 N N N ?       ?       ?      9.006  -9.570  -14.768 C35  BV2 78  
BV2 C36  C36  C 0  1 N N N ?       ?       ?      8.752  -7.027  -21.893 C36  BV2 79  
BV2 O11  O11  O 0  1 N N N ?       ?       ?      8.735  -7.554  -20.565 O11  BV2 80  
BV2 C37  C37  C 0  1 N N N ?       ?       ?      9.111  -8.123  -22.899 C37  BV2 81  
BV2 O12  O12  O 0  1 N N N ?       ?       ?      8.241  -9.239  -22.766 O12  BV2 82  
BV2 C38  C38  C 0  1 N N N ?       ?       ?      10.569 -8.572  -22.752 C38  BV2 83  
BV2 O13  O13  O 0  1 N N N ?       ?       ?      10.722 -9.279  -21.521 O13  BV2 84  
BV2 H20  H20  H 0  1 N N N -11.679 -22.308 1.303  12.011 -12.767 -8.231  H20  BV2 85  
BV2 H48  H48  H 0  1 N N N -9.644  -21.697 2.734  9.557  -12.622 -8.065  H48  BV2 86  
BV2 H47  H47  H 0  1 N N N -12.187 -20.911 4.197  10.198 -15.510 -8.861  H47  BV2 87  
BV2 H19  H19  H 0  1 N N N -10.769 -23.003 4.572  9.771  -14.608 -6.621  H19  BV2 88  
BV2 H46  H46  H 0  1 N N N -10.760 -19.509 5.681  7.810  -15.701 -9.484  H46  BV2 89  
BV2 H18  H18  H 0  1 N N N -8.540  -20.264 4.042  7.767  -13.060 -8.545  H18  BV2 90  
BV2 H50  H50  H 0  1 N N N -11.621 -18.441 3.715  9.326  -14.919 -11.321 H50  BV2 91  
BV2 H511 1H51 H 0  0 N N N -10.030 -17.166 5.200  6.727  -13.336 -11.317 H511 BV2 92  
BV2 H512 2H51 H 0  0 N N N -8.669  -17.665 4.139  6.928  -15.017 -11.875 H512 BV2 93  
BV2 H22  H22  H 0  1 N N N -10.096 -15.538 3.790  8.776  -13.279 -12.903 H22  BV2 94  
BV2 H49  H49  H 0  1 N N N -10.533 -20.329 0.843  10.894 -11.914 -10.001 H49  BV2 95  
BV2 H45  H45  H 0  1 N N N -12.537 -20.160 -0.820 10.518 -11.812 -12.029 H45  BV2 96  
BV2 H43  H43  H 0  1 N N N -12.678 -17.453 2.477  13.287 -15.093 -11.947 H43  BV2 97  
BV2 H41  H41  H 0  1 N N N -13.351 -16.016 -1.483 12.929 -12.668 -15.487 H41  BV2 98  
BV2 H10  H10  H 0  1 N N N -13.055 -20.502 -3.563 9.278  -11.185 -13.437 H10  BV2 99  
BV2 HO1  HO1  H 0  1 N N N ?       ?       ?      13.405 -6.004  -23.357 HO1  BV2 100 
BV2 H11A 1H1  H 0  0 N N N ?       ?       ?      13.312 -8.397  -23.290 H11A BV2 101 
BV2 H12A 2H1  H 0  0 N N N ?       ?       ?      13.067 -8.147  -21.542 H12A BV2 102 
BV2 H2   H2   H 0  1 N N N ?       ?       ?      11.428 -6.865  -23.769 H2   BV2 103 
BV2 H3   H3   H 0  1 N N N ?       ?       ?      9.720  -5.411  -22.962 H3   BV2 104 
BV2 H5   H5   H 0  1 N N N ?       ?       ?      10.863 -4.173  -18.901 H5   BV2 105 
BV2 H7   H7   H 0  1 N N N ?       ?       ?      12.537 -0.678  -20.767 H7   BV2 106 
BV2 H9   H9   H 0  1 N N N ?       ?       ?      9.833  -3.213  -22.957 H9   BV2 107 
BV2 HN2  HN2  H 0  1 N N N ?       ?       ?      11.049 -3.037  -17.325 HN2  BV2 108 
BV2 H111 1H11 H 0  0 N N N ?       ?       ?      12.278 -3.170  -15.381 H111 BV2 109 
BV2 H112 2H11 H 0  0 N N N ?       ?       ?      13.622 -2.301  -16.140 H112 BV2 110 
BV2 H121 1H12 H 0  0 N N N ?       ?       ?      12.520 -0.889  -14.398 H121 BV2 111 
BV2 H122 2H12 H 0  0 N N N ?       ?       ?      12.329 -0.179  -16.002 H122 BV2 112 
BV2 H131 1H13 H 0  0 N N N ?       ?       ?      10.198 -0.050  -14.700 H131 BV2 113 
BV2 H132 2H13 H 0  0 N N N ?       ?       ?      10.007 -1.082  -16.126 H132 BV2 114 
BV2 H141 1H14 H 0  0 N N N ?       ?       ?      10.339 -1.023  -12.510 H141 BV2 115 
BV2 H142 2H14 H 0  0 N N N ?       ?       ?      11.695 -2.038  -13.018 H142 BV2 116 
BV2 H151 1H15 H 0  0 N N N ?       ?       ?      10.485 -4.090  -12.462 H151 BV2 117 
BV2 H152 2H15 H 0  0 N N N ?       ?       ?      10.499 -2.995  -11.073 H152 BV2 118 
BV2 H161 1H16 H 0  0 N N N ?       ?       ?      6.978  -3.200  -13.338 H161 BV2 119 
BV2 H162 2H16 H 0  0 N N N ?       ?       ?      8.335  -4.215  -13.846 H162 BV2 120 
BV2 H171 1H17 H 0  0 N N N ?       ?       ?      8.174  -2.242  -15.283 H171 BV2 121 
BV2 H172 2H17 H 0  0 N N N ?       ?       ?      8.186  -1.148  -13.894 H172 BV2 122 
BV2 H181 1H18 H 0  0 N N N ?       ?       ?      8.518  -5.183  -11.624 H181 BV2 123 
BV2 H182 2H18 H 0  0 N N N ?       ?       ?      7.061  -4.245  -11.260 H182 BV2 124 
BV2 H191 1H19 H 0  0 N N N ?       ?       ?      9.679  -4.140  -9.688  H191 BV2 125 
BV2 H192 2H19 H 0  0 N N N ?       ?       ?      8.202  -4.945  -9.155  H192 BV2 126 
BV2 H201 1H20 H 0  0 N N N ?       ?       ?      8.501  -1.940  -9.621  H201 BV2 127 
BV2 H202 2H20 H 0  0 N N N ?       ?       ?      8.436  -2.733  -8.039  H202 BV2 128 
BV2 HN5  HN5  H 0  1 N N N ?       ?       ?      6.229  -2.219  -9.886  HN5  BV2 129 
BV2 H221 1H22 H 0  0 N N N ?       ?       ?      4.026  -3.253  -6.428  H221 BV2 130 
BV2 H222 2H22 H 0  0 N N N ?       ?       ?      2.727  -2.616  -7.468  H222 BV2 131 
BV2 H23  H23  H 0  1 N N N ?       ?       ?      3.980  -5.417  -7.696  H23  BV2 132 
BV2 HN61 1HN6 H 0  0 N N N ?       ?       ?      2.512  -5.381  -5.835  HN61 BV2 133 
BV2 HN62 2HN6 H 0  0 N N N ?       ?       ?      1.289  -5.537  -7.073  HN62 BV2 134 
BV2 H241 1H24 H 0  0 N N N ?       ?       ?      3.214  -4.478  -9.913  H241 BV2 135 
BV2 H242 2H24 H 0  0 N N N ?       ?       ?      1.605  -4.165  -9.215  H242 BV2 136 
BV2 HN7  HN7  H 0  1 N N N ?       ?       ?      1.456  -8.328  -10.041 HN7  BV2 137 
BV2 H261 1H26 H 0  0 N N N ?       ?       ?      0.009  -9.101  -11.648 H261 BV2 138 
BV2 H262 2H26 H 0  0 N N N ?       ?       ?      -0.067 -7.494  -12.387 H262 BV2 139 
BV2 H271 1H27 H 0  0 N N N ?       ?       ?      1.100  -9.110  -13.894 H271 BV2 140 
BV2 H272 2H27 H 0  0 N N N ?       ?       ?      2.197  -7.833  -13.364 H272 BV2 141 
BV2 H281 1H28 H 0  0 N N N ?       ?       ?      3.181  -9.404  -11.657 H281 BV2 142 
BV2 H282 2H28 H 0  0 N N N ?       ?       ?      2.046  -10.656 -12.185 H282 BV2 143 
BV2 H291 1H29 H 0  0 N N N ?       ?       ?      4.953  -8.683  -13.110 H291 BV2 144 
BV2 H292 2H29 H 0  0 N N N ?       ?       ?      3.786  -8.297  -14.381 H292 BV2 145 
BV2 H301 1H30 H 0  0 N N N ?       ?       ?      4.847  -9.843  -15.951 H301 BV2 146 
BV2 H302 2H30 H 0  0 N N N ?       ?       ?      6.047  -8.721  -15.297 H302 BV2 147 
BV2 H311 1H31 H 0  0 N N N ?       ?       ?      5.962  -12.599 -13.709 H311 BV2 148 
BV2 H312 2H31 H 0  0 N N N ?       ?       ?      4.795  -12.214 -14.980 H312 BV2 149 
BV2 H321 1H32 H 0  0 N N N ?       ?       ?      3.702  -12.175 -12.793 H321 BV2 150 
BV2 H322 2H32 H 0  0 N N N ?       ?       ?      4.902  -11.051 -12.139 H322 BV2 151 
BV2 H331 1H33 H 0  0 N N N ?       ?       ?      6.565  -11.443 -16.455 H331 BV2 152 
BV2 H332 2H33 H 0  0 N N N ?       ?       ?      7.662  -12.007 -15.185 H332 BV2 153 
BV2 H341 1H34 H 0  0 N N N ?       ?       ?      7.629  -9.196  -16.382 H341 BV2 154 
BV2 H342 2H34 H 0  0 N N N ?       ?       ?      8.837  -10.435 -16.724 H342 BV2 155 
BV2 H351 1H35 H 0  0 N N N ?       ?       ?      8.356  -9.149  -13.994 H351 BV2 156 
BV2 H352 2H35 H 0  0 N N N ?       ?       ?      9.717  -8.796  -15.071 H352 BV2 157 
BV2 H36  H36  H 0  1 N N N ?       ?       ?      7.741  -6.648  -22.077 H36  BV2 158 
BV2 H11  H11  H 0  1 N N N ?       ?       ?      7.887  -8.011  -20.464 H11  BV2 159 
BV2 H37  H37  H 0  1 N N N ?       ?       ?      8.976  -7.726  -23.913 H37  BV2 160 
BV2 H12  H12  H 0  1 N N N ?       ?       ?      8.721  -9.909  -22.253 H12  BV2 161 
BV2 H38  H38  H 0  1 N N N ?       ?       ?      10.818 -9.276  -23.555 H38  BV2 162 
BV2 H13  H13  H 0  1 N N N ?       ?       ?      9.839  -9.590  -21.272 H13  BV2 163 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
BV2 O20 C48  SING N N 1   
BV2 O20 H20  SING N N 2   
BV2 C48 C47  SING N N 3   
BV2 C48 C49  SING N N 4   
BV2 C48 H48  SING N N 5   
BV2 C47 O19  SING N N 6   
BV2 C47 C46  SING N N 7   
BV2 C47 H47  SING N N 8   
BV2 O19 H19  SING N N 9   
BV2 C46 O18  SING N N 10  
BV2 C46 C50  SING N N 11  
BV2 C46 H46  SING N N 12  
BV2 O18 H18  SING N N 13  
BV2 C50 C51  SING N N 14  
BV2 C50 O21  SING N N 15  
BV2 C50 H50  SING N N 16  
BV2 C51 O22  SING N N 17  
BV2 C51 H511 SING N N 18  
BV2 C51 H512 SING N N 19  
BV2 O22 H22  SING N N 20  
BV2 O21 C49  SING N N 21  
BV2 C49 O15  SING N N 22  
BV2 C49 H49  SING N N 23  
BV2 O15 C44  SING N N 24  
BV2 C44 C45  SING Y N 25  
BV2 C44 C43  DOUB Y N 26  
BV2 C45 C40  DOUB Y N 27  
BV2 C45 H45  SING N N 28  
BV2 C43 C42  SING Y N 29  
BV2 C43 H43  SING N N 30  
BV2 C42 N11  SING N N 31  
BV2 C42 C41  DOUB Y N 32  
BV2 N11 O17  SING N N 33  
BV2 N11 O16  DOUB N N 34  
BV2 C41 C40  SING Y N 35  
BV2 C41 H41  SING N N 36  
BV2 C40 C39  SING N N 37  
BV2 C39 O14  DOUB N N 38  
BV2 C39 N10  SING N N 39  
BV2 N10 C35  SING N N 40  
BV2 N10 H10  SING N N 41  
BV2 O1  C1   SING N N 42  
BV2 O1  HO1  SING N N 43  
BV2 C1  C2   SING N N 44  
BV2 C1  H11A SING N N 45  
BV2 C1  H12A SING N N 46  
BV2 C2  O2   SING N N 47  
BV2 C2  C38  SING N N 48  
BV2 C2  H2   SING N N 49  
BV2 O2  C3   SING N N 50  
BV2 C3  O3   SING N N 51  
BV2 C3  C36  SING N N 52  
BV2 C3  H3   SING N N 53  
BV2 O3  C4   SING N N 54  
BV2 C4  C5   DOUB Y N 55  
BV2 C4  C9   SING Y N 56  
BV2 C5  C6   SING Y N 57  
BV2 C5  H5   SING N N 58  
BV2 C6  C7   DOUB Y N 59  
BV2 C6  C10  SING N N 60  
BV2 C7  C8   SING Y N 61  
BV2 C7  H7   SING N N 62  
BV2 C8  C9   DOUB Y N 63  
BV2 C8  N1   SING N N 64  
BV2 C9  H9   SING N N 65  
BV2 N1  O4   SING N N 66  
BV2 N1  O5   DOUB N N 67  
BV2 C10 O6   DOUB N N 68  
BV2 C10 N2   SING N N 69  
BV2 N2  C11  SING N N 70  
BV2 N2  HN2  SING N N 71  
BV2 C11 C12  SING N N 72  
BV2 C11 H111 SING N N 73  
BV2 C11 H112 SING N N 74  
BV2 C12 C13  SING N N 75  
BV2 C12 H121 SING N N 76  
BV2 C12 H122 SING N N 77  
BV2 C13 N3   SING N N 78  
BV2 C13 H131 SING N N 79  
BV2 C13 H132 SING N N 80  
BV2 N3  C14  SING N N 81  
BV2 N3  C17  SING N N 82  
BV2 C14 C15  SING N N 83  
BV2 C14 H141 SING N N 84  
BV2 C14 H142 SING N N 85  
BV2 C15 N4   SING N N 86  
BV2 C15 H151 SING N N 87  
BV2 C15 H152 SING N N 88  
BV2 N4  C16  SING N N 89  
BV2 N4  C18  SING N N 90  
BV2 C16 C17  SING N N 91  
BV2 C16 H161 SING N N 92  
BV2 C16 H162 SING N N 93  
BV2 C17 H171 SING N N 94  
BV2 C17 H172 SING N N 95  
BV2 C18 C19  SING N N 96  
BV2 C18 H181 SING N N 97  
BV2 C18 H182 SING N N 98  
BV2 C19 C20  SING N N 99  
BV2 C19 H191 SING N N 100 
BV2 C19 H192 SING N N 101 
BV2 C20 N5   SING N N 102 
BV2 C20 H201 SING N N 103 
BV2 C20 H202 SING N N 104 
BV2 N5  C21  SING N N 105 
BV2 N5  HN5  SING N N 106 
BV2 C21 O7   DOUB N N 107 
BV2 C21 O8   SING N N 108 
BV2 O8  C22  SING N N 109 
BV2 C22 C23  SING N N 110 
BV2 C22 H221 SING N N 111 
BV2 C22 H222 SING N N 112 
BV2 C23 N6   SING N N 113 
BV2 C23 C24  SING N N 114 
BV2 C23 H23  SING N N 115 
BV2 N6  HN61 SING N N 116 
BV2 N6  HN62 SING N N 117 
BV2 C24 O9   SING N N 118 
BV2 C24 H241 SING N N 119 
BV2 C24 H242 SING N N 120 
BV2 O9  C25  SING N N 121 
BV2 C25 O10  DOUB N N 122 
BV2 C25 N7   SING N N 123 
BV2 N7  C26  SING N N 124 
BV2 N7  HN7  SING N N 125 
BV2 C26 C27  SING N N 126 
BV2 C26 H261 SING N N 127 
BV2 C26 H262 SING N N 128 
BV2 C27 C28  SING N N 129 
BV2 C27 H271 SING N N 130 
BV2 C27 H272 SING N N 131 
BV2 C28 N8   SING N N 132 
BV2 C28 H281 SING N N 133 
BV2 C28 H282 SING N N 134 
BV2 N8  C29  SING N N 135 
BV2 N8  C32  SING N N 136 
BV2 C29 C30  SING N N 137 
BV2 C29 H291 SING N N 138 
BV2 C29 H292 SING N N 139 
BV2 C30 N9   SING N N 140 
BV2 C30 H301 SING N N 141 
BV2 C30 H302 SING N N 142 
BV2 N9  C31  SING N N 143 
BV2 N9  C33  SING N N 144 
BV2 C31 C32  SING N N 145 
BV2 C31 H311 SING N N 146 
BV2 C31 H312 SING N N 147 
BV2 C32 H321 SING N N 148 
BV2 C32 H322 SING N N 149 
BV2 C33 C34  SING N N 150 
BV2 C33 H331 SING N N 151 
BV2 C33 H332 SING N N 152 
BV2 C34 C35  SING N N 153 
BV2 C34 H341 SING N N 154 
BV2 C34 H342 SING N N 155 
BV2 C35 H351 SING N N 156 
BV2 C35 H352 SING N N 157 
BV2 C36 O11  SING N N 158 
BV2 C36 C37  SING N N 159 
BV2 C36 H36  SING N N 160 
BV2 O11 H11  SING N N 161 
BV2 C37 O12  SING N N 162 
BV2 C37 C38  SING N N 163 
BV2 C37 H37  SING N N 164 
BV2 O12 H12  SING N N 165 
BV2 C38 O13  SING N N 166 
BV2 C38 H38  SING N N 167 
BV2 O13 H13  SING N N 168 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
BV2 SMILES           ACDLabs              10.04 [O-][N+](=O)c2cc(cc(OC1OC(CO)C(O)C(O)C1O)c2)C(=O)NCCCN3CCN(CC3)CCCNC(=O)OCC(N)COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c6cc(OC5OC(C(O)C(O)C5O)CO)cc([N+]([O-])=O)c6 
BV2 InChI            InChI                1.02b 
;InChI=1/C51H79N11O22/c52-33(29-79-50(73)55-7-3-11-59-17-13-57(14-18-59)9-1-5-53-46(71)31-21-34(61(75)76)25-36(23-31)81-48-44(69)42(67)40(65)38(27-63)83-48)30-80-51(74)56-8-4-12-60-19-15-58(16-20-60)10-2-6-54-47(72)32-22-35(62(77)78)26-37(24-32)82-49-45(70)43(68)41(66)39(28-64)84-49/h21-26,33,38-45,48-49,63-70H,1-20,27-30,52H2,(H,53,71)(H,54,72)(H,55,73)(H,56,74)/t33?,38-,39?,40+,41?,42+,43?,44-,45?,48+,49?/m1/s1/f/h53-56H
;
BV2 InChIKey         InChI                1.02b RJLCAAJYVGPDFG-AYQVKIBJDN 
BV2 SMILES_CANONICAL CACTVS               3.341 NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c2)[N+]([O-])=O)CC1)COC(=O)NCCCN4CCN(CCCNC(=O)c5cc(OC6OC(CO)C(O)C(O)C6O)cc(c5)[N+]([O-])=O)CC4 
BV2 SMILES           CACTVS               3.341 NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc(c2)[N+]([O-])=O)CC1)COC(=O)NCCCN4CCN(CCCNC(=O)c5cc(OC6OC(CO)C(O)C(O)C6O)cc(c5)[N+]([O-])=O)CC4 
BV2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC(=O)OCC(COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c5cc(cc(c5)O[C@@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)CO)O)O)O)[N+](=O)[O-])N 
BV2 SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC(=O)OCC(COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c5cc(cc(c5)OC6C(C(C(C(O6)CO)O)O)O)[N+](=O)[O-])N 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
BV2 "SYSTEMATIC NAME" ACDLabs              10.04 
;2-amino-3-[({3-[4-(3-{[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}carbamoyl)oxy]propyl {3-[4-(3-{[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}carbamate (non-preferred name)
;
BV2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[2-amino-3-[3-[4-[3-[[3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]carbonylamino]propyl]piperazin-1-yl]propylcarbamoyloxy]propyl] N-[3-[4-[3-[[3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]carbonylamino]propyl]piperazin-1-yl]propyl]carbamate
;
# 
