data_BV1
# 
_chem_comp.id                                    BV1 
_chem_comp.name                                  
"[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-(3-{4-[3-(3-NITRO-5-[GALACTOPYRANOSYLOXY]-BENZOYLAMINO)-PROPYL]-PIPERAZIN-1-YL} -PROPYL-AMINO)-3,4-DIOXO-CYCLOBUTENE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C50 H72 N10 O20" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BV1 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-07 
_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                        1133.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BV1 
_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        1RCV 
_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 
BV1 N9   N9   N 0  1 N N N -13.382 -17.482 -3.386 12.400 6.637  -4.196 N9   BV1 1   
BV1 C38  C38  C 0  1 N N N -12.936 -18.508 -2.671 13.111 6.848  -5.383 C38  BV1 2   
BV1 O12  O12  O 0  1 N N N -12.684 -19.609 -3.156 12.682 7.573  -6.298 O12  BV1 3   
BV1 C39  C39  C 0  1 Y N N -12.901 -18.280 -1.152 14.382 6.156  -5.523 C39  BV1 4   
BV1 C44  C44  C 0  1 Y N N -12.540 -19.320 -0.296 15.115 5.807  -4.389 C44  BV1 5   
BV1 C40  C40  C 0  1 Y N N -13.225 -17.028 -0.631 14.870 5.842  -6.792 C40  BV1 6   
BV1 C41  C41  C 0  1 Y N N -13.174 -16.808 0.740  16.090 5.180  -6.926 C41  BV1 7   
BV1 N10  N10  N 1  1 N N N -13.446 -15.612 1.282  16.587 4.861  -8.218 N10  BV1 8   
BV1 O15  O15  O -1 1 N N N -13.590 -14.517 0.392  15.913 5.184  -9.225 O15  BV1 9   
BV1 O14  O14  O 0  1 N N N -12.877 -15.325 2.608  17.687 4.266  -8.316 O14  BV1 10  
BV1 C42  C42  C 0  1 Y N N -12.797 -17.846 1.576  16.823 4.832  -5.792 C42  BV1 11  
BV1 C43  C43  C 0  1 Y N N -12.468 -19.097 1.076  16.332 5.147  -4.528 C43  BV1 12  
BV1 O13  O13  O 0  1 N N N -12.144 -20.086 1.953  17.050 4.805  -3.416 O13  BV1 13  
BV1 C45  C45  C 0  1 N N N -10.764 -20.354 2.039  17.458 5.875  -2.564 C45  BV1 14  
BV1 O16  O16  O 0  1 N N N -10.100 -19.192 2.590  16.460 6.188  -1.588 O16  BV1 15  
BV1 C46  C46  C 0  1 N N N -10.515 -18.870 3.903  16.195 5.115  -0.671 C46  BV1 16  
BV1 C50  C50  C 0  1 N N N -9.691  -17.593 4.236  15.073 5.578  0.253  C50  BV1 17  
BV1 O20  O20  O 0  1 N N N -10.040 -16.523 3.335  13.949 5.921  -0.538 O20  BV1 18  
BV1 C47  C47  C 0  1 N N N -10.310 -20.040 4.858  17.465 4.732  0.098  C47  BV1 19  
BV1 O17  O17  O 0  1 N N N -8.913  -20.371 4.997  17.858 5.834  0.920  O17  BV1 20  
BV1 C48  C48  C 0  1 N N N -11.056 -21.295 4.356  18.595 4.393  -0.878 C48  BV1 21  
BV1 O18  O18  O 0  1 N N N -10.731 -22.389 5.189  19.811 4.189  -0.165 O18  BV1 22  
BV1 C49  C49  C 0  1 N N N -10.643 -21.600 2.904  18.784 5.531  -1.882 C49  BV1 23  
BV1 O19  O19  O 0  1 N N N -11.479 -22.645 2.366  19.740 5.163  -2.871 O19  BV1 24  
BV1 O1   O1   O 0  1 N N N ?       ?       ?      -4.792 4.421  6.724  O1   BV1 25  
BV1 C1   C1   C 0  1 N N N ?       ?       ?      -5.665 3.603  5.965  C1   BV1 26  
BV1 C2   C2   C 0  1 N N N ?       ?       ?      -6.011 4.330  4.671  C2   BV1 27  
BV1 O2   O2   O 0  1 N N N ?       ?       ?      -6.613 5.582  5.034  O2   BV1 28  
BV1 C3   C3   C 0  1 N N N ?       ?       ?      -6.891 6.414  3.904  C3   BV1 29  
BV1 O3   O3   O 0  1 N N N ?       ?       ?      -7.439 7.664  4.321  O3   BV1 30  
BV1 C4   C4   C 0  1 Y N N ?       ?       ?      -6.682 8.423  5.160  C4   BV1 31  
BV1 C5   C5   C 0  1 Y N N ?       ?       ?      -5.420 8.859  4.757  C5   BV1 32  
BV1 C6   C6   C 0  1 Y N N ?       ?       ?      -4.672 9.627  5.626  C6   BV1 33  
BV1 C7   C7   C 0  1 Y N N ?       ?       ?      -5.130 9.978  6.879  C7   BV1 34  
BV1 C8   C8   C 0  1 Y N N ?       ?       ?      -6.392 9.541  7.282  C8   BV1 35  
BV1 C9   C9   C 0  1 Y N N ?       ?       ?      -7.168 8.764  6.422  C9   BV1 36  
BV1 N1   N1   N 1  1 N N N ?       ?       ?      -6.887 9.888  8.567  N1   BV1 37  
BV1 O4   O4   O -1 1 N N N ?       ?       ?      -6.173 10.589 9.324  O4   BV1 38  
BV1 O5   O5   O 0  1 N N N ?       ?       ?      -8.025 9.486  8.909  O5   BV1 39  
BV1 C10  C10  C 0  1 N N N ?       ?       ?      -3.329 10.093 5.196  C10  BV1 40  
BV1 O6   O6   O 0  1 N N N ?       ?       ?      -2.862 11.116 5.691  O6   BV1 41  
BV1 N2   N2   N 0  1 N N N ?       ?       ?      -2.678 9.301  4.257  N2   BV1 42  
BV1 C11  C11  C 0  1 N N N ?       ?       ?      -1.364 9.607  3.761  C11  BV1 43  
BV1 C12  C12  C 0  1 N N N ?       ?       ?      -0.258 8.968  4.598  C12  BV1 44  
BV1 C13  C13  C 0  1 N N N ?       ?       ?      -0.344 7.445  4.673  C13  BV1 45  
BV1 N3   N3   N 0  1 N N N ?       ?       ?      -0.285 6.814  3.356  N3   BV1 46  
BV1 C14  C14  C 0  1 N N N ?       ?       ?      1.006  7.078  2.709  C14  BV1 47  
BV1 C15  C15  C 0  1 N N N ?       ?       ?      1.070  6.415  1.329  C15  BV1 48  
BV1 N4   N4   N 0  1 N N N ?       ?       ?      0.833  4.970  1.431  N4   BV1 49  
BV1 C16  C16  C 0  1 N N N ?       ?       ?      -0.457 4.706  2.079  C16  BV1 50  
BV1 C17  C17  C 0  1 N N N ?       ?       ?      -0.520 5.369  3.460  C17  BV1 51  
BV1 C18  C18  C 0  1 N N N ?       ?       ?      0.891  4.340  0.113  C18  BV1 52  
BV1 C19  C19  C 0  1 N N N ?       ?       ?      2.270  4.456  -0.533 C19  BV1 53  
BV1 C20  C20  C 0  1 N N N ?       ?       ?      3.393  3.834  0.295  C20  BV1 54  
BV1 N5   N5   N 0  1 N N N ?       ?       ?      3.178  2.405  0.552  N5   BV1 55  
BV1 C21  C21  C 0  1 Y N N ?       ?       ?      4.024  1.677  1.229  C21  BV1 56  
BV1 C22  C22  C 0  1 Y N N ?       ?       ?      5.193  1.774  1.870  C22  BV1 57  
BV1 N6   N6   N 0  1 N N N ?       ?       ?      6.118  2.692  2.153  N6   BV1 58  
BV1 C23  C23  C 0  1 N N N ?       ?       ?      6.014  4.062  1.730  C23  BV1 59  
BV1 C24  C24  C 0  1 N N N ?       ?       ?      7.193  4.911  2.198  C24  BV1 60  
BV1 C25  C25  C 0  1 N N N ?       ?       ?      8.548  4.411  1.703  C25  BV1 61  
BV1 N7   N7   N 0  1 N N N ?       ?       ?      8.628  4.359  0.244  N7   BV1 62  
BV1 C26  C26  C 0  1 N N N ?       ?       ?      8.498  5.702  -0.334 C26  BV1 63  
BV1 C27  C27  C 0  1 N N N ?       ?       ?      8.585  5.650  -1.863 C27  BV1 64  
BV1 N8   N8   N 0  1 N N N ?       ?       ?      9.842  5.026  -2.293 N8   BV1 65  
BV1 C28  C28  C 0  1 N N N ?       ?       ?      9.970  3.682  -1.717 C28  BV1 66  
BV1 C29  C29  C 0  1 N N N ?       ?       ?      9.884  3.734  -0.187 C29  BV1 67  
BV1 C30  C30  C 0  1 N N N ?       ?       ?      9.924  4.974  -3.752 C30  BV1 68  
BV1 C31  C31  C 0  1 N N N ?       ?       ?      9.950  6.363  -4.387 C31  BV1 69  
BV1 C32  C32  C 0  1 N N N ?       ?       ?      11.114 7.234  -3.918 C32  BV1 70  
BV1 C33  C33  C 0  1 Y N N ?       ?       ?      5.214  0.381  2.251  C33  BV1 71  
BV1 O7   O7   O 0  1 N N N ?       ?       ?      5.871  -0.435 2.844  O7   BV1 72  
BV1 C34  C34  C 0  1 Y N N ?       ?       ?      3.921  0.255  1.548  C34  BV1 73  
BV1 O8   O8   O 0  1 N N N ?       ?       ?      3.200  -0.695 1.389  O8   BV1 74  
BV1 C35  C35  C 0  1 N N N ?       ?       ?      -7.882 5.737  2.953  C35  BV1 75  
BV1 O9   O9   O 0  1 N N N ?       ?       ?      -9.148 5.602  3.602  O9   BV1 76  
BV1 C36  C36  C 0  1 N N N ?       ?       ?      -7.342 4.365  2.543  C36  BV1 77  
BV1 O10  O10  O 0  1 N N N ?       ?       ?      -8.290 3.663  1.749  O10  BV1 78  
BV1 C37  C37  C 0  1 N N N ?       ?       ?      -6.949 3.523  3.761  C37  BV1 79  
BV1 O11  O11  O 0  1 N N N ?       ?       ?      -8.128 3.144  4.472  O11  BV1 80  
BV1 HN9  HN9  H 0  1 N N N -14.187 -17.492 -3.979 12.765 5.985  -3.508 HN9  BV1 81  
BV1 H44  H44  H 0  1 N N N -12.317 -20.297 -0.697 14.739 6.050  -3.398 H44  BV1 82  
BV1 H40  H40  H 0  1 N N N -13.516 -16.227 -1.295 14.297 6.115  -7.676 H40  BV1 83  
BV1 H42  H42  H 0  1 N N N -12.758 -17.677 2.642  17.776 4.315  -5.889 H42  BV1 84  
BV1 H45  H45  H 0  1 N N N -10.282 -20.544 1.069  17.588 6.751  -3.207 H45  BV1 85  
BV1 H46  H46  H 0  1 N N N -11.593 -18.674 4.002  15.826 4.252  -1.238 H46  BV1 86  
BV1 H501 1H50 H 0  0 N N N -9.908  -17.282 5.268  15.394 6.453  0.820  H501 BV1 87  
BV1 H502 2H50 H 0  0 N N N -8.620  -17.819 4.126  14.800 4.776  0.939  H502 BV1 88  
BV1 H20  H20  H 0  1 N N N -10.117 -15.711 3.822  14.255 5.977  -1.459 H20  BV1 89  
BV1 H47  H47  H 0  1 N N N -10.710 -19.727 5.834  17.279 3.889  0.772  H47  BV1 90  
BV1 H17  H17  H 0  1 N N N -8.517  -20.444 4.136  18.328 6.451  0.339  H17  BV1 91  
BV1 H48  H48  H 0  1 N N N -12.141 -21.119 4.387  18.375 3.457  -1.404 H48  BV1 92  
BV1 H18  H18  H 0  1 N N N -10.658 -23.177 4.663  20.530 4.440  -0.766 H18  BV1 93  
BV1 H49  H49  H 0  1 N N N -9.594  -21.931 2.902  19.178 6.413  -1.364 H49  BV1 94  
BV1 H19  H19  H 0  1 N N N -11.663 -22.465 1.452  19.498 5.639  -3.681 H19  BV1 95  
BV1 HO1  HO1  H 0  1 N N N ?       ?       ?      -4.543 3.914  7.515  HO1  BV1 96  
BV1 H11A 1H1  H 0  0 N N N ?       ?       ?      -5.168 2.658  5.741  H11A BV1 97  
BV1 H12  2H1  H 0  1 N N N ?       ?       ?      -6.571 3.413  6.541  H12  BV1 98  
BV1 H2   H2   H 0  1 N N N ?       ?       ?      -5.076 4.541  4.137  H2   BV1 99  
BV1 H3   H3   H 0  1 N N N ?       ?       ?      -5.952 6.624  3.377  H3   BV1 100 
BV1 H5   H5   H 0  1 N N N ?       ?       ?      -5.045 8.591  3.772  H5   BV1 101 
BV1 H7   H7   H 0  1 N N N ?       ?       ?      -4.523 10.584 7.548  H7   BV1 102 
BV1 H9   H9   H 0  1 N N N ?       ?       ?      -8.153 8.420  6.730  H9   BV1 103 
BV1 HN2  HN2  H 0  1 N N N ?       ?       ?      -3.108 8.434  3.942  HN2  BV1 104 
BV1 H111 1H11 H 0  0 N N N ?       ?       ?      -1.317 9.232  2.734  H111 BV1 105 
BV1 H112 2H11 H 0  0 N N N ?       ?       ?      -1.264 10.696 3.728  H112 BV1 106 
BV1 H121 1H12 H 0  0 N N N ?       ?       ?      0.718  9.243  4.180  H121 BV1 107 
BV1 H122 2H12 H 0  0 N N N ?       ?       ?      -0.302 9.384  5.612  H122 BV1 108 
BV1 H131 1H13 H 0  0 N N N ?       ?       ?      0.465  7.027  5.281  H131 BV1 109 
BV1 H132 2H13 H 0  0 N N N ?       ?       ?      -1.295 7.147  5.126  H132 BV1 110 
BV1 H141 1H14 H 0  0 N N N ?       ?       ?      1.835  6.717  3.333  H141 BV1 111 
BV1 H142 2H14 H 0  0 N N N ?       ?       ?      1.140  8.159  2.583  H142 BV1 112 
BV1 H151 1H15 H 0  0 N N N ?       ?       ?      0.337  6.883  0.658  H151 BV1 113 
BV1 H152 2H15 H 0  0 N N N ?       ?       ?      2.064  6.595  0.901  H152 BV1 114 
BV1 H161 1H16 H 0  0 N N N ?       ?       ?      -0.590 3.625  2.205  H161 BV1 115 
BV1 H162 2H16 H 0  0 N N N ?       ?       ?      -1.287 5.067  1.456  H162 BV1 116 
BV1 H171 1H17 H 0  0 N N N ?       ?       ?      -1.514 5.188  3.888  H171 BV1 117 
BV1 H172 2H17 H 0  0 N N N ?       ?       ?      0.215  4.901  4.130  H172 BV1 118 
BV1 H181 1H18 H 0  0 N N N ?       ?       ?      0.116  4.797  -0.510 H181 BV1 119 
BV1 H182 2H18 H 0  0 N N N ?       ?       ?      0.633  3.285  0.254  H182 BV1 120 
BV1 H191 1H19 H 0  0 N N N ?       ?       ?      2.489  5.518  -0.701 H191 BV1 121 
BV1 H192 2H19 H 0  0 N N N ?       ?       ?      2.251  3.972  -1.517 H192 BV1 122 
BV1 H201 1H20 H 0  0 N N N ?       ?       ?      3.453  4.327  1.270  H201 BV1 123 
BV1 H202 2H20 H 0  0 N N N ?       ?       ?      4.363  3.943  -0.200 H202 BV1 124 
BV1 HN5  HN5  H 0  1 N N N ?       ?       ?      2.329  1.981  0.179  HN5  BV1 125 
BV1 HN6  HN6  H 0  1 N N N ?       ?       ?      6.928  2.386  2.698  HN6  BV1 126 
BV1 H231 1H23 H 0  0 N N N ?       ?       ?      5.972  4.054  0.636  H231 BV1 127 
BV1 H232 2H23 H 0  0 N N N ?       ?       ?      5.063  4.456  2.102  H232 BV1 128 
BV1 H241 1H24 H 0  0 N N N ?       ?       ?      7.055  5.944  1.856  H241 BV1 129 
BV1 H242 2H24 H 0  0 N N N ?       ?       ?      7.194  4.933  3.295  H242 BV1 130 
BV1 H251 1H25 H 0  0 N N N ?       ?       ?      9.365  5.046  2.060  H251 BV1 131 
BV1 H252 2H25 H 0  0 N N N ?       ?       ?      8.726  3.395  2.067  H252 BV1 132 
BV1 H261 1H26 H 0  0 N N N ?       ?       ?      9.276  6.372  0.060  H261 BV1 133 
BV1 H262 2H26 H 0  0 N N N ?       ?       ?      7.528  6.130  -0.054 H262 BV1 134 
BV1 H271 1H27 H 0  0 N N N ?       ?       ?      7.722  5.103  -2.266 H271 BV1 135 
BV1 H272 2H27 H 0  0 N N N ?       ?       ?      8.533  6.675  -2.250 H272 BV1 136 
BV1 H281 1H28 H 0  0 N N N ?       ?       ?      10.941 3.253  -1.996 H281 BV1 137 
BV1 H282 2H28 H 0  0 N N N ?       ?       ?      9.192  3.013  -2.110 H282 BV1 138 
BV1 H291 1H29 H 0  0 N N N ?       ?       ?      9.936  2.710  0.200  H291 BV1 139 
BV1 H292 2H29 H 0  0 N N N ?       ?       ?      10.749 4.280  0.215  H292 BV1 140 
BV1 H301 1H30 H 0  0 N N N ?       ?       ?      9.076  4.384  -4.114 H301 BV1 141 
BV1 H302 2H30 H 0  0 N N N ?       ?       ?      10.843 4.434  -4.000 H302 BV1 142 
BV1 H311 1H31 H 0  0 N N N ?       ?       ?      9.004  6.870  -4.159 H311 BV1 143 
BV1 H312 2H31 H 0  0 N N N ?       ?       ?      10.006 6.262  -5.477 H312 BV1 144 
BV1 H321 1H32 H 0  0 N N N ?       ?       ?      11.058 7.378  -2.834 H321 BV1 145 
BV1 H322 2H32 H 0  0 N N N ?       ?       ?      11.093 8.220  -4.391 H322 BV1 146 
BV1 H35  H35  H 0  1 N N N ?       ?       ?      -8.063 6.362  2.072  H35  BV1 147 
BV1 HO9  HO9  H 0  1 N N N ?       ?       ?      -9.040 4.905  4.266  HO9  BV1 148 
BV1 H36  H36  H 0  1 N N N ?       ?       ?      -6.447 4.511  1.924  H36  BV1 149 
BV1 H10  H10  H 0  1 N N N ?       ?       ?      -8.667 2.969  2.313  H10  BV1 150 
BV1 H37  H37  H 0  1 N N N ?       ?       ?      -6.470 2.595  3.426  H37  BV1 151 
BV1 H11  H11  H 0  1 N N N ?       ?       ?      -7.878 2.401  5.041  H11  BV1 152 
# 
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 
BV1 N9  C38  SING N N 1   
BV1 N9  C32  SING N N 2   
BV1 N9  HN9  SING N N 3   
BV1 C38 O12  DOUB N N 4   
BV1 C38 C39  SING N N 5   
BV1 C39 C44  DOUB Y N 6   
BV1 C39 C40  SING Y N 7   
BV1 C44 C43  SING Y N 8   
BV1 C44 H44  SING N N 9   
BV1 C40 C41  DOUB Y N 10  
BV1 C40 H40  SING N N 11  
BV1 C41 N10  SING N N 12  
BV1 C41 C42  SING Y N 13  
BV1 N10 O15  SING N N 14  
BV1 N10 O14  DOUB N N 15  
BV1 C42 C43  DOUB Y N 16  
BV1 C42 H42  SING N N 17  
BV1 C43 O13  SING N N 18  
BV1 O13 C45  SING N N 19  
BV1 C45 O16  SING N N 20  
BV1 C45 C49  SING N N 21  
BV1 C45 H45  SING N N 22  
BV1 O16 C46  SING N N 23  
BV1 C46 C50  SING N N 24  
BV1 C46 C47  SING N N 25  
BV1 C46 H46  SING N N 26  
BV1 C50 O20  SING N N 27  
BV1 C50 H501 SING N N 28  
BV1 C50 H502 SING N N 29  
BV1 O20 H20  SING N N 30  
BV1 C47 O17  SING N N 31  
BV1 C47 C48  SING N N 32  
BV1 C47 H47  SING N N 33  
BV1 O17 H17  SING N N 34  
BV1 C48 O18  SING N N 35  
BV1 C48 C49  SING N N 36  
BV1 C48 H48  SING N N 37  
BV1 O18 H18  SING N N 38  
BV1 C49 O19  SING N N 39  
BV1 C49 H49  SING N N 40  
BV1 O19 H19  SING N N 41  
BV1 O1  C1   SING N N 42  
BV1 O1  HO1  SING N N 43  
BV1 C1  C2   SING N N 44  
BV1 C1  H11A SING N N 45  
BV1 C1  H12  SING N N 46  
BV1 C2  O2   SING N N 47  
BV1 C2  C37  SING N N 48  
BV1 C2  H2   SING N N 49  
BV1 O2  C3   SING N N 50  
BV1 C3  O3   SING N N 51  
BV1 C3  C35  SING N N 52  
BV1 C3  H3   SING N N 53  
BV1 O3  C4   SING N N 54  
BV1 C4  C5   DOUB Y N 55  
BV1 C4  C9   SING Y N 56  
BV1 C5  C6   SING Y N 57  
BV1 C5  H5   SING N N 58  
BV1 C6  C7   DOUB Y N 59  
BV1 C6  C10  SING N N 60  
BV1 C7  C8   SING Y N 61  
BV1 C7  H7   SING N N 62  
BV1 C8  C9   DOUB Y N 63  
BV1 C8  N1   SING N N 64  
BV1 C9  H9   SING N N 65  
BV1 N1  O4   SING N N 66  
BV1 N1  O5   DOUB N N 67  
BV1 C10 O6   DOUB N N 68  
BV1 C10 N2   SING N N 69  
BV1 N2  C11  SING N N 70  
BV1 N2  HN2  SING N N 71  
BV1 C11 C12  SING N N 72  
BV1 C11 H111 SING N N 73  
BV1 C11 H112 SING N N 74  
BV1 C12 C13  SING N N 75  
BV1 C12 H121 SING N N 76  
BV1 C12 H122 SING N N 77  
BV1 C13 N3   SING N N 78  
BV1 C13 H131 SING N N 79  
BV1 C13 H132 SING N N 80  
BV1 N3  C14  SING N N 81  
BV1 N3  C17  SING N N 82  
BV1 C14 C15  SING N N 83  
BV1 C14 H141 SING N N 84  
BV1 C14 H142 SING N N 85  
BV1 C15 N4   SING N N 86  
BV1 C15 H151 SING N N 87  
BV1 C15 H152 SING N N 88  
BV1 N4  C16  SING N N 89  
BV1 N4  C18  SING N N 90  
BV1 C16 C17  SING N N 91  
BV1 C16 H161 SING N N 92  
BV1 C16 H162 SING N N 93  
BV1 C17 H171 SING N N 94  
BV1 C17 H172 SING N N 95  
BV1 C18 C19  SING N N 96  
BV1 C18 H181 SING N N 97  
BV1 C18 H182 SING N N 98  
BV1 C19 C20  SING N N 99  
BV1 C19 H191 SING N N 100 
BV1 C19 H192 SING N N 101 
BV1 C20 N5   SING N N 102 
BV1 C20 H201 SING N N 103 
BV1 C20 H202 SING N N 104 
BV1 N5  C21  SING N N 105 
BV1 N5  HN5  SING N N 106 
BV1 C21 C22  DOUB Y N 107 
BV1 C21 C34  SING Y N 108 
BV1 C22 N6   SING N N 109 
BV1 C22 C33  SING Y N 110 
BV1 N6  C23  SING N N 111 
BV1 N6  HN6  SING N N 112 
BV1 C23 C24  SING N N 113 
BV1 C23 H231 SING N N 114 
BV1 C23 H232 SING N N 115 
BV1 C24 C25  SING N N 116 
BV1 C24 H241 SING N N 117 
BV1 C24 H242 SING N N 118 
BV1 C25 N7   SING N N 119 
BV1 C25 H251 SING N N 120 
BV1 C25 H252 SING N N 121 
BV1 N7  C26  SING N N 122 
BV1 N7  C29  SING N N 123 
BV1 C26 C27  SING N N 124 
BV1 C26 H261 SING N N 125 
BV1 C26 H262 SING N N 126 
BV1 C27 N8   SING N N 127 
BV1 C27 H271 SING N N 128 
BV1 C27 H272 SING N N 129 
BV1 N8  C28  SING N N 130 
BV1 N8  C30  SING N N 131 
BV1 C28 C29  SING N N 132 
BV1 C28 H281 SING N N 133 
BV1 C28 H282 SING N N 134 
BV1 C29 H291 SING N N 135 
BV1 C29 H292 SING N N 136 
BV1 C30 C31  SING N N 137 
BV1 C30 H301 SING N N 138 
BV1 C30 H302 SING N N 139 
BV1 C31 C32  SING N N 140 
BV1 C31 H311 SING N N 141 
BV1 C31 H312 SING N N 142 
BV1 C32 H321 SING N N 143 
BV1 C32 H322 SING N N 144 
BV1 C33 O7   DOUB N N 145 
BV1 C33 C34  SING Y N 146 
BV1 C34 O8   DOUB N N 147 
BV1 C35 O9   SING N N 148 
BV1 C35 C36  SING N N 149 
BV1 C35 H35  SING N N 150 
BV1 O9  HO9  SING N N 151 
BV1 C36 O10  SING N N 152 
BV1 C36 C37  SING N N 153 
BV1 C36 H36  SING N N 154 
BV1 O10 H10  SING N N 155 
BV1 C37 O11  SING N N 156 
BV1 C37 H37  SING N N 157 
BV1 O11 H11  SING N N 158 
# 
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 
BV1 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=4NCCCN5CCN(CC5)CCCNC(=O)c7cc(OC6OC(C(O)C(O)C6O)CO)cc([N+]([O-])=O)c7 
BV1 InChI            InChI                1.02b 
;InChI=1/C50H72N10O20/c61-27-35-39(63)43(67)45(69)49(79-35)77-33-23-29(21-31(25-33)59(73)74)47(71)53-7-3-11-57-17-13-55(14-18-57)9-1-5-51-37-38(42(66)41(37)65)52-6-2-10-56-15-19-58(20-16-56)12-4-8-54-48(72)30-22-32(60(75)76)26-34(24-30)78-50-46(70)44(68)40(64)36(28-62)80-50/h21-26,35-36,39-40,43-46,49-52,61-64,67-70H,1-20,27-28H2,(H,53,71)(H,54,72)/t35-,36?,39+,40?,43+,44?,45-,46?,49+,50?/m1/s1/f/h53-54H
;
BV1 InChIKey         InChI                1.02b WWGXKLSKKKQRMN-XTBWVIQDDL 
BV1 SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCCN3CCN(CCCNC4=C(NCCCN5CCN(CCCNC(=O)c6cc(OC7OC(CO)C(O)C(O)C7O)cc(c6)[N+]([O-])=O)CC5)C(=O)C4=O)CC3)[C@H](O)[C@@H](O)[C@H]1O 
BV1 SMILES           CACTVS               3.341 OC[CH]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCCN3CCN(CCCNC4=C(NCCCN5CCN(CCCNC(=O)c6cc(OC7OC(CO)C(O)C(O)C7O)cc(c6)[N+]([O-])=O)CC5)C(=O)C4=O)CC3)[CH](O)[CH](O)[CH]1O 
BV1 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)NCCCN5CCN(CC5)CCCNC(=O)c6cc(cc(c6)O[C@@H]7[C@@H]([C@@H]([C@@H]([C@@H](O7)CO)O)O)O)[N+](=O)[O-] 
BV1 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)NCCCN5CCN(CC5)CCCNC(=O)c6cc(cc(c6)OC7C(C(C(C(O7)CO)O)O)O)[N+](=O)[O-] 
# 
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 
BV1 "SYSTEMATIC NAME" ACDLabs              10.04 
3-(alpha-D-galactopyranosyloxy)-N-(3-{4-[3-({2-[(3-{4-[3-({[3-(hexopyranosyloxy)-5-nitrophenyl]carbonyl}amino)propyl]piperazin-1-yl}propyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)propyl]piperazin-1-yl}propyl)-5-nitrobenzamide 
BV1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;3-nitro-N-[3-[4-[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]propyl]piperazin-1-yl]propyl]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-benzamide
;
# 
