data_BLB
# 
_chem_comp.id                                    BLB 
_chem_comp.name                                  "BLEOMYCIN B2" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C55 H85 N20 O21 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2000-11-21 
_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                        1426.515 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BLB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1G5L,1G5L0 
_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 
BLB NA   NA   N 0 1 N N N 11.991  -0.766 -27.399 9.982   -9.756  -2.409 NA   BLB 1   
BLB C2   C2   C 0 1 N N S 10.269  0.942  -27.344 10.763  -7.811  -1.095 C2   BLB 2   
BLB C1   C1   C 0 1 N N N 11.502  0.283  -27.967 10.525  -8.523  -2.402 C1   BLB 3   
BLB O1   O1   O 0 1 N N N 11.760  0.522  -29.081 10.823  -7.986  -3.448 O1   BLB 4   
BLB NC   NC   N 0 1 N N N 8.581   0.845  -29.167 9.706   -6.400  0.605  NC   BLB 5   
BLB C3   C3   C 0 1 N N N 8.970   0.320  -27.854 9.451   -7.194  -0.605 C3   BLB 6   
BLB NB   NB   N 0 1 N N N 10.105  2.365  -27.639 11.760  -6.751  -1.290 NB   BLB 7   
BLB ND   ND   N 0 1 N N N 6.187   -2.747 -29.557 5.505   -6.534  3.142  ND   BLB 8   
BLB C5   C5   C 0 1 N N N 6.369   -0.457 -29.194 7.635   -6.643  1.890  C5   BLB 9   
BLB C4   C4   C 0 1 N N N 6.816   -1.672 -30.008 6.335   -5.969  2.243  C4   BLB 10  
BLB O4   O4   O 0 1 N N N 7.928   -1.733 -30.492 6.036   -4.917  1.719  O4   BLB 11  
BLB C8   C8   C 0 1 Y N N 5.174   3.218  -27.466 9.933   -3.257  3.209  C8   BLB 12  
BLB C9   C9   C 0 1 Y N N 6.058   4.282  -27.367 9.240   -2.094  2.856  C9   BLB 13  
BLB C10  C10  C 0 1 Y N N 7.286   4.091  -27.986 8.271   -2.183  1.862  C10  BLB 14  
BLB NG   NG   N 0 1 Y N N 7.590   2.956  -28.588 8.049   -3.362  1.280  NG   BLB 15  
BLB C7   C7   C 0 1 Y N N 6.660   2.022  -28.653 8.727   -4.431  1.638  C7   BLB 16  
BLB NE   NE   N 0 1 Y N N 5.450   2.088  -28.106 9.650   -4.391  2.579  NE   BLB 17  
BLB C6   C6   C 0 1 N N S 7.147   0.838  -29.432 8.440   -5.741  0.951  C6   BLB 18  
BLB NF   NF   N 0 1 N N N 3.973   3.307  -26.866 10.904  -3.224  4.196  NF   BLB 19  
BLB CA   CA   C 0 1 N N N 5.677   5.552  -26.652 9.527   -0.783  3.542  CA   BLB 20  
BLB C12  C12  C 0 1 N N N 8.382   5.051  -28.065 7.501   -0.983  1.452  C12  BLB 21  
BLB O12  O12  O 0 1 N N N 8.445   6.144  -27.540 7.649   0.067   2.045  O12  BLB 22  
BLB NH   NH   N 0 1 N N N 9.371   4.570  -28.855 6.636   -1.057  0.420  NH   BLB 23  
BLB C13  C13  C 0 1 N N S 10.439  5.523  -29.179 5.876   0.128   0.015  C13  BLB 24  
BLB C30  C30  C 0 1 N N N 10.392  6.324  -30.473 4.607   -0.302  -0.676 C30  BLB 25  
BLB O30  O30  O 0 1 N N N 11.032  7.355  -30.650 4.473   -1.452  -1.037 O30  BLB 26  
BLB C14  C14  C 0 1 N N R 11.820  4.923  -29.049 6.718   0.971   -0.944 C14  BLB 27  
BLB C27  C27  C 0 1 Y N N 11.865  3.798  -30.030 8.181   0.703   -0.696 C27  BLB 28  
BLB OH1  OH1  O 0 1 N N N 11.977  4.579  -27.705 6.445   2.357   -0.725 OH1  BLB 29  
BLB NJ   NJ   N 0 1 Y N N 10.921  2.891  -30.271 8.816   0.824   0.479  NJ   BLB 30  
BLB C28  C28  C 0 1 Y N N 12.852  3.716  -30.986 9.079   0.306   -1.617 C28  BLB 31  
BLB C29  C29  C 0 1 Y N N 11.347  2.195  -31.338 10.073  0.509   0.323  C29  BLB 32  
BLB NI   NI   N 0 1 Y N N 12.530  2.674  -31.787 10.280  0.182   -0.971 NI   BLB 33  
BLB NK   NK   N 0 1 N N N 9.548   5.764  -31.325 3.623   0.592   -0.894 NK   BLB 34  
BLB C34  C34  C 0 1 N N S 9.909   4.750  -33.799 -0.097  0.490   -1.470 C34  BLB 35  
BLB C36  C36  C 0 1 N N N 9.382   3.777  -34.840 -1.194  1.507   -1.285 C36  BLB 36  
BLB O36  O36  O 0 1 N N N 9.611   3.883  -36.033 -0.930  2.614   -0.866 O36  BLB 37  
BLB OH2  OH2  O 0 1 N N N 8.554   6.644  -34.708 1.388   2.334   -1.954 OH2  BLB 38  
BLB C31  C31  C 0 1 N N R 9.085   6.581  -32.404 2.380   0.169   -1.544 C31  BLB 39  
BLB CB   CB   C 0 1 N N N 7.822   7.109  -31.754 2.574   0.162   -3.061 CB   BLB 40  
BLB C33  C33  C 0 1 N N S 8.782   5.766  -33.636 1.256   1.142   -1.178 C33  BLB 41  
BLB CC   CC   C 0 1 N N N 11.306  5.336  -34.003 -0.116  -0.024  -2.911 CC   BLB 42  
BLB NL   NL   N 0 1 N N N 8.728   2.786  -34.190 -2.468  1.186   -1.585 NL   BLB 43  
BLB C37  C37  C 0 1 N N S 8.273   1.541  -34.773 -3.534  2.175   -1.406 C37  BLB 44  
BLB C40  C40  C 0 1 N N N 7.006   0.978  -34.114 -4.848  1.465   -1.204 C40  BLB 45  
BLB O40  O40  O 0 1 N N N 7.011   0.658  -32.938 -4.878  0.255   -1.121 O40  BLB 46  
BLB C38  C38  C 0 1 N N R 9.426   0.521  -34.764 -3.620  3.064   -2.648 C38  BLB 47  
BLB OH3  OH3  O 0 1 N N N 9.801   0.031  -33.494 -4.121  2.300   -3.747 OH3  BLB 48  
BLB CD   CD   C 0 1 N N N 10.698  1.094  -35.382 -2.228  3.597   -2.990 CD   BLB 49  
BLB NM   NM   N 0 1 N N N 5.951   0.852  -34.935 -5.991  2.174   -1.117 NM   BLB 50  
BLB C42  C42  C 0 1 N N N 3.642   1.593  -34.838 -8.407  2.511   -0.942 C42  BLB 51  
BLB C49  C49  C 0 1 N N N -3.558  -2.786 -34.461 -15.207 -1.301  2.742  C49  BLB 52  
BLB O49  O49  O 0 1 N N N -4.042  -3.889 -34.664 -15.644 -1.585  3.841  O49  BLB 53  
BLB C43  C43  C 0 1 Y N N 2.190   1.233  -34.664 -9.732  1.798   -0.854 C43  BLB 54  
BLB C41  C41  C 0 1 N N N 4.611   0.439  -34.561 -7.279  1.481   -1.031 C41  BLB 55  
BLB S43  S43  S 0 1 Y N N 0.976   2.378  -34.299 -10.783 1.295   -2.141 S43  BLB 56  
BLB C44  C44  C 0 1 Y N N -0.244  1.191  -34.260 -12.061 0.564   -1.130 C44  BLB 57  
BLB C45  C45  C 0 1 Y N N 0.349   -0.028 -34.609 -11.547 0.780   0.123  C45  BLB 58  
BLB NN   NN   N 0 1 Y N N 1.688   -0.005 -34.815 -10.377 1.397   0.213  NN   BLB 59  
BLB C47  C47  C 0 1 Y N N -1.220  -3.456 -34.983 -13.199 -0.270  3.743  C47  BLB 60  
BLB C48  C48  C 0 1 Y N N -2.214  -2.521 -34.643 -13.916 -0.603  2.622  C48  BLB 61  
BLB NO   NO   N 0 1 Y N N -1.691  -1.275 -34.490 -13.434 -0.284  1.428  NO   BLB 62  
BLB C46  C46  C 0 1 Y N N -0.367  -1.235 -34.703 -12.271 0.337   1.333  C46  BLB 63  
BLB S46  S46  S 0 1 Y N N 0.322   -2.740 -35.103 -11.808 0.506   3.049  S46  BLB 64  
BLB NP   NP   N 0 1 N N N -4.276  -1.743 -34.032 -15.905 -1.623  1.635  NP   BLB 65  
BLB C50  C50  C 0 1 N N N -5.641  -1.822 -33.602 -17.189 -2.317  1.755  C50  BLB 66  
BLB C51  C51  C 0 1 N N N -5.880  -0.588 -32.756 -17.768 -2.563  0.360  C51  BLB 67  
BLB C52  C52  C 0 1 N N N -5.857  0.691  -33.582 -19.110 -3.288  0.485  C52  BLB 68  
BLB C53  C53  C 0 1 N N N -6.186  1.881  -32.690 -19.689 -3.533  -0.909 C53  BLB 69  
BLB C54  C54  C 0 1 N N N -8.503  2.551  -33.376 -21.685 -4.556  -1.919 C54  BLB 70  
BLB NR   NR   N 0 1 N N N -7.182  2.785  -33.219 -20.974 -4.227  -0.789 NR   BLB 71  
BLB NS   NS   N 1 1 N N N -9.032  1.348  -33.212 -21.204 -4.243  -3.128 NS   BLB 72  
BLB NT   NT   N 0 1 N N N -9.304  3.606  -33.699 -22.860 -5.191  -1.809 NT   BLB 73  
BLB O59  O59  O 0 1 N N N 15.013  1.966  -25.694 5.592   5.168   -3.940 O59  BLB 74  
BLB O58  O58  O 0 1 N N N 13.606  3.832  -23.885 7.148   4.813   -0.640 O58  BLB 75  
BLB C61  C61  C 0 1 N N N 15.131  2.582  -28.514 7.412   3.003   -4.545 C61  BLB 76  
BLB O61  O61  O 0 1 N N N 16.471  2.872  -28.494 7.799   1.631   -4.641 O61  BLB 77  
BLB O56  O56  O 0 1 N N N 12.175  5.816  -25.193 4.524   4.279   0.089  O56  BLB 78  
BLB C60  C60  C 0 1 N N S 14.270  3.343  -27.538 6.883   3.287   -3.138 C60  BLB 79  
BLB O62  O62  O 0 1 N N N 14.264  4.708  -27.832 5.686   2.541   -2.921 O62  BLB 80  
BLB C63  C63  C 0 1 N N R 13.109  5.306  -27.322 5.326   2.691   -1.549 C63  BLB 81  
BLB C57  C57  C 0 1 N N S 13.340  5.337  -25.821 4.911   4.139   -1.280 C57  BLB 82  
BLB C58  C58  C 0 1 N N S 14.039  4.138  -25.172 6.096   5.064   -1.574 C58  BLB 83  
BLB C59  C59  C 0 1 N N S 14.099  2.938  -26.080 6.594   4.783   -2.996 C59  BLB 84  
BLB C69  C69  C 0 1 N N S 11.384  7.540  -23.694 2.519   5.089   1.166  C69  BLB 85  
BLB C68  C68  C 0 1 N N S 10.008  7.903  -24.243 3.141   4.799   2.535  C68  BLB 86  
BLB C67  C67  C 0 1 N N R 10.104  8.836  -25.454 2.948   3.312   2.855  C67  BLB 87  
BLB C65  C65  C 0 1 N N R 11.079  8.277  -26.486 3.502   2.478   1.698  C65  BLB 88  
BLB O64  O64  O 0 1 N N N 12.327  8.039  -25.885 2.788   2.779   0.500  O64  BLB 89  
BLB C64  C64  C 0 1 N N R 12.360  7.145  -24.803 3.105   4.121   0.135  C64  BLB 90  
BLB O68  O68  O 0 1 N N N 9.243   8.454  -23.168 2.487   5.605   3.552  O68  BLB 91  
BLB O67  O67  O 0 1 N N N 8.900   9.030  -26.140 3.648   2.986   4.058  O67  BLB 92  
BLB O69  O69  O 0 1 N N N 11.933  8.550  -22.902 1.102   4.915   1.237  O69  BLB 93  
BLB NQ   NQ   N 0 1 N N N 7.395   8.364  -22.005 2.366   7.570   4.804  NQ   BLB 94  
BLB C70  C70  C 0 1 N N N 7.946   8.451  -23.197 2.972   6.822   3.861  C70  BLB 95  
BLB O70  O70  O 0 1 N N N 7.340   8.057  -24.158 3.957   7.247   3.289  O70  BLB 96  
BLB O66  O66  O 0 1 N N N 12.142  8.788  -28.675 3.881   0.210   0.955  O66  BLB 97  
BLB C66  C66  C 0 1 N N N 11.224  9.191  -27.698 3.344   0.991   2.024  C66  BLB 98  
BLB HA2  HA2  H 0 1 N N N 11.765  -0.974 -26.426 9.829   -10.215 -3.250 HA2  BLB 99  
BLB HA1  HA1  H 0 1 N N N 12.812  -1.205 -27.814 9.743   -10.186 -1.572 HA1  BLB 100 
BLB H2   H2   H 0 1 N N N 10.450  0.785  -26.255 11.128  -8.523  -0.355 H2   BLB 101 
BLB HNC  HNC  H 0 1 N N N 9.078   0.348  -29.906 10.350  -5.670  0.342  HNC  BLB 102 
BLB H3E  H3E  H 0 1 N N N 9.034   -0.793 -27.868 8.740   -7.987  -0.376 H3E  BLB 103 
BLB H3X  H3X  H 0 1 N N N 8.146   0.440  -27.111 9.040   -6.550  -1.382 H3X  BLB 104 
BLB HB1  HB1  H 0 1 N N N 9.283   2.804  -27.223 12.569  -7.186  -1.709 HB1  BLB 105 
BLB HB2  HB2  H 0 1 N N N 10.111  2.516  -28.647 11.381  -6.119  -1.979 HB2  BLB 106 
BLB HD2  HD2  H 0 1 N N N 5.252   -2.695 -29.150 4.668   -6.100  3.369  HD2  BLB 107 
BLB HD1  HD1  H 0 1 N N N 6.485   -3.557 -30.099 5.745   -7.375  3.561  HD1  BLB 108 
BLB H5E  H5E  H 0 1 N N N 5.280   -0.277 -29.351 7.430   -7.592  1.394  H5E  BLB 109 
BLB H5X  H5X  H 0 1 N N N 6.376   -0.707 -28.107 8.209   -6.825  2.798  H5X  BLB 110 
BLB H6   H6   H 0 1 N N N 6.955   0.904  -30.528 7.865   -5.558  0.043  H6   BLB 111 
BLB HF2  HF2  H 0 1 N N N 3.322   2.524  -26.938 11.105  -2.392  4.651  HF2  BLB 112 
BLB HF1  HF1  H 0 1 N N N 3.505   4.153  -27.192 11.383  -4.034  4.432  HF1  BLB 113 
BLB HAA  HAA  H 0 1 N N N 6.387   6.407  -26.572 10.369  -0.294  3.054  HAA  BLB 114 
BLB HAB  HAB  H 0 1 N N N 4.731   5.931  -27.104 8.648   -0.141  3.480  HAB  BLB 115 
BLB HAC  HAC  H 0 1 N N N 5.347   5.281  -25.621 9.770   -0.967  4.589  HAC  BLB 116 
BLB HNH  HNH  H 0 1 N N N 9.317   3.601  -29.169 6.517   -1.895  -0.053 HNH  BLB 117 
BLB H13  H13  H 0 1 N N N 10.213  6.278  -28.390 5.627   0.719   0.896  H13  BLB 118 
BLB H14  H14  H 0 1 N N N 12.677  5.592  -29.293 6.470   0.709   -1.972 H14  BLB 119 
BLB H28  H28  H 0 1 N N N 13.737  4.365  -31.090 8.889   0.120   -2.663 H28  BLB 120 
BLB H29  H29  H 0 1 N N N 10.800  1.347  -31.784 10.824  0.512   1.100  H29  BLB 121 
BLB HNI  HNI  H 0 1 N N N 13.072  2.319  -32.574 11.122  -0.089  -1.368 HNI  BLB 122 
BLB HNK  HNK  H 0 1 N N N 9.279   4.793  -31.165 3.737   1.516   -0.621 HNK  BLB 123 
BLB H34  H34  H 0 1 N N N 10.137  4.206  -32.852 -0.255  -0.343  -0.785 H34  BLB 124 
BLB HO2  HO2  H 0 1 N N N 7.852   7.276  -34.606 1.247   2.084   -2.878 HO2  BLB 125 
BLB H31  H31  H 0 1 N N N 9.801   7.350  -32.773 2.116   -0.833  -1.206 H31  BLB 126 
BLB HBA  HBA  H 0 1 N N N 7.461   7.745  -32.595 2.938   1.136   -3.386 HBA  BLB 127 
BLB HBB  HBB  H 0 1 N N N 7.107   6.347  -31.364 3.300   -0.605  -3.331 HBB  BLB 128 
BLB HBC  HBC  H 0 1 N N N 7.943   7.611  -30.766 1.623   -0.052  -3.549 HBC  BLB 129 
BLB H33  H33  H 0 1 N N N 7.845   5.163  -33.572 1.320   1.389   -0.119 H33  BLB 130 
BLB HCB  HCB  H 0 1 N N N 11.692  6.050  -33.239 0.189   0.776   -3.586 HCB  BLB 131 
BLB HCC  HCC  H 0 1 N N N 12.036  4.502  -34.126 0.573   -0.863  -3.006 HCC  BLB 132 
BLB HCA  HCA  H 0 1 N N N 11.357  5.814  -35.008 -1.124  -0.351  -3.167 HCA  BLB 133 
BLB HNL  HNL  H 0 1 N N N 8.568   2.989  -33.203 -2.679  0.301   -1.921 HNL  BLB 134 
BLB H37  H37  H 0 1 N N N 7.974   1.754  -35.825 -3.316  2.790   -0.533 H37  BLB 135 
BLB H38  H38  H 0 1 N N N 8.999   -0.320 -35.358 -4.291  3.900   -2.451 H38  BLB 136 
BLB HO3  HO3  H 0 1 N N N 10.512  -0.598 -33.488 -4.998  1.983   -3.490 HO3  BLB 137 
BLB HDB  HDB  H 0 1 N N N 11.533  0.355  -35.375 -1.882  4.252   -2.190 HDB  BLB 138 
BLB HDC  HDC  H 0 1 N N N 10.509  1.483  -36.409 -1.536  2.763   -3.101 HDC  BLB 139 
BLB HDA  HDA  H 0 1 N N N 10.996  2.046  -34.885 -2.273  4.158   -3.924 HDA  BLB 140 
BLB HNM  HNM  H 0 1 N N N 6.181   1.084  -35.901 -5.960  3.144   -1.110 HNM  BLB 141 
BLB H2E  H2E  H 0 1 N N N 3.820   2.017  -35.853 -8.267  3.128   -0.054 H2E  BLB 142 
BLB H2X  H2X  H 0 1 N N N 3.902   2.479  -34.214 -8.393  3.143   -1.829 H2X  BLB 143 
BLB H1E  H1E  H 0 1 N N N 4.301   -0.506 -35.063 -7.419  0.865   -1.919 H1E  BLB 144 
BLB H1X  H1X  H 0 1 N N N 4.554   0.079  -33.506 -7.293  0.849   -0.143 H1X  BLB 145 
BLB H44  H44  H 0 1 N N N -1.322  1.210  -34.029 -12.983 0.084   -1.424 H44  BLB 146 
BLB H47  H47  H 0 1 N N N -1.564  -4.494 -35.121 -13.435 -0.445  4.782  H47  BLB 147 
BLB HNP  HNP  H 0 1 N N N -3.766  -0.859 -34.032 -15.556 -1.396  0.759  HNP  BLB 148 
BLB H501 1H50 H 0 0 N N N -6.366  -1.935 -34.440 -17.041 -3.271  2.260  H501 BLB 149 
BLB H502 2H50 H 0 0 N N N -5.889  -2.775 -33.080 -17.881 -1.704  2.333  H502 BLB 150 
BLB H511 1H51 H 0 0 N N N -6.827  -0.675 -32.174 -17.917 -1.609  -0.145 H511 BLB 151 
BLB H512 2H51 H 0 0 N N N -5.156  -0.533 -31.909 -17.077 -3.176  -0.217 H512 BLB 152 
BLB H521 1H52 H 0 0 N N N -4.891  0.825  -34.122 -18.962 -4.242  0.991  H521 BLB 153 
BLB H522 2H52 H 0 0 N N N -6.530  0.631  -34.468 -19.802 -2.674  1.063  H522 BLB 154 
BLB H531 1H53 H 0 0 N N N -6.485  1.529  -31.675 -19.837 -2.579  -1.414 H531 BLB 155 
BLB H532 2H53 H 0 0 N N N -5.255  2.440  -32.435 -18.997 -4.147  -1.487 H532 BLB 156 
BLB HNR  HNR  H 0 1 N N N -6.838  3.074  -34.134 -21.322 -4.455  0.087  HNR  BLB 157 
BLB HNS1 1HNS H 0 0 N N N -8.433  0.559  -32.970 -20.354 -3.783  -3.208 HNS1 BLB 158 
BLB HNS2 2HNS H 0 0 N N N -10.030 1.171  -33.331 -21.706 -4.475  -3.925 HNS2 BLB 159 
BLB HNT1 1HNT H 0 0 N N N -10.301 3.429  -33.817 -23.362 -5.423  -2.606 HNT1 BLB 160 
BLB HNT2 2HNT H 0 0 N N N -8.941  4.056  -34.539 -23.208 -5.418  -0.933 HNT2 BLB 161 
BLB HO59 HO59 H 0 0 N N N 14.906  1.713  -24.784 5.944   4.968   -4.818 HO59 BLB 162 
BLB HO58 HO58 H 0 0 N N N 14.039  3.088  -23.482 7.875   5.408   -0.871 HO58 BLB 163 
BLB H611 1H61 H 0 0 N N N 14.732  2.710  -29.547 6.631   3.212   -5.276 H611 BLB 164 
BLB H612 2H61 H 0 0 N N N 14.980  1.486  -28.374 8.275   3.639   -4.744 H612 BLB 165 
BLB HO61 HO61 H 0 0 N N N 17.013  2.392  -29.109 8.125   1.495   -5.540 HO61 BLB 166 
BLB H60  H60  H 0 1 N N N 13.274  2.890  -27.755 7.632   2.992   -2.403 H60  BLB 167 
BLB H63  H63  H 0 1 N N N 12.921  6.334  -27.709 4.494   2.027   -1.318 H63  BLB 168 
BLB H57  H57  H 0 1 N N N 14.163  6.065  -25.634 4.073   4.404   -1.924 H57  BLB 169 
BLB H58  H58  H 0 1 N N N 15.091  4.476  -25.024 5.777   6.103   -1.496 H58  BLB 170 
BLB H59  H59  H 0 1 N N N 13.104  2.444  -25.975 7.506   5.350   -3.182 H59  BLB 171 
BLB H69  H69  H 0 1 N N N 11.220  6.651  -23.040 2.746   6.114   0.872  H69  BLB 172 
BLB H68  H68  H 0 1 N N N 9.491   6.993  -24.629 4.205   5.034   2.511  H68  BLB 173 
BLB H67  H67  H 0 1 N N N 10.433  9.807  -25.017 1.887   3.101   2.982  H67  BLB 174 
BLB H65  H65  H 0 1 N N N 10.662  7.312  -26.860 4.558   2.708   1.558  H65  BLB 175 
BLB H64  H64  H 0 1 N N N 13.389  7.217  -24.382 2.684   4.339   -0.846 H64  BLB 176 
BLB HO67 HO67 H 0 0 N N N 8.959   9.608  -26.891 3.506   2.043   4.217  HO67 BLB 177 
BLB HO69 HO69 H 0 0 N N N 12.790  8.323  -22.560 0.761   5.029   0.340  HO69 BLB 178 
BLB HNQ1 1HNQ H 0 0 N N N 7.909   8.698  -21.189 1.580   7.231   5.260  HNQ1 BLB 179 
BLB HNQ2 2HNQ H 0 0 N N N 6.375   8.361  -22.027 2.715   8.447   5.026  HNQ2 BLB 180 
BLB HO66 HO66 H 0 0 N N N 12.232  9.357  -29.430 3.861   -0.712  1.245  HO66 BLB 181 
BLB H661 1H66 H 0 0 N N N 10.225  9.356  -28.165 3.879   0.763   2.945  H661 BLB 182 
BLB H662 2H66 H 0 0 N N N 11.463  10.226 -27.361 2.287   0.757   2.149  H662 BLB 183 
# 
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 
BLB NA  C1   SING N N 1   
BLB NA  HA2  SING N N 2   
BLB NA  HA1  SING N N 3   
BLB C2  C1   SING N N 4   
BLB C2  C3   SING N N 5   
BLB C2  NB   SING N N 6   
BLB C2  H2   SING N N 7   
BLB C1  O1   DOUB N N 8   
BLB NC  C3   SING N N 9   
BLB NC  C6   SING N N 10  
BLB NC  HNC  SING N N 11  
BLB C3  H3E  SING N N 12  
BLB C3  H3X  SING N N 13  
BLB NB  HB1  SING N N 14  
BLB NB  HB2  SING N N 15  
BLB ND  C4   SING N N 16  
BLB ND  HD2  SING N N 17  
BLB ND  HD1  SING N N 18  
BLB C5  C4   SING N N 19  
BLB C5  C6   SING N N 20  
BLB C5  H5E  SING N N 21  
BLB C5  H5X  SING N N 22  
BLB C4  O4   DOUB N N 23  
BLB C8  C9   DOUB Y N 24  
BLB C8  NE   SING Y N 25  
BLB C8  NF   SING N N 26  
BLB C9  C10  SING Y N 27  
BLB C9  CA   SING N N 28  
BLB C10 NG   DOUB Y N 29  
BLB C10 C12  SING N N 30  
BLB NG  C7   SING Y N 31  
BLB C7  NE   DOUB Y N 32  
BLB C7  C6   SING N N 33  
BLB C6  H6   SING N N 34  
BLB NF  HF2  SING N N 35  
BLB NF  HF1  SING N N 36  
BLB CA  HAA  SING N N 37  
BLB CA  HAB  SING N N 38  
BLB CA  HAC  SING N N 39  
BLB C12 O12  DOUB N N 40  
BLB C12 NH   SING N N 41  
BLB NH  C13  SING N N 42  
BLB NH  HNH  SING N N 43  
BLB C13 C30  SING N N 44  
BLB C13 C14  SING N N 45  
BLB C13 H13  SING N N 46  
BLB C30 O30  DOUB N N 47  
BLB C30 NK   SING N N 48  
BLB C14 C27  SING N N 49  
BLB C14 OH1  SING N N 50  
BLB C14 H14  SING N N 51  
BLB C27 NJ   SING Y N 52  
BLB C27 C28  DOUB Y N 53  
BLB OH1 C63  SING N N 54  
BLB NJ  C29  DOUB Y N 55  
BLB C28 NI   SING Y N 56  
BLB C28 H28  SING N N 57  
BLB C29 NI   SING Y N 58  
BLB C29 H29  SING N N 59  
BLB NI  HNI  SING N N 60  
BLB NK  C31  SING N N 61  
BLB NK  HNK  SING N N 62  
BLB C34 C36  SING N N 63  
BLB C34 C33  SING N N 64  
BLB C34 CC   SING N N 65  
BLB C34 H34  SING N N 66  
BLB C36 O36  DOUB N N 67  
BLB C36 NL   SING N N 68  
BLB OH2 C33  SING N N 69  
BLB OH2 HO2  SING N N 70  
BLB C31 CB   SING N N 71  
BLB C31 C33  SING N N 72  
BLB C31 H31  SING N N 73  
BLB CB  HBA  SING N N 74  
BLB CB  HBB  SING N N 75  
BLB CB  HBC  SING N N 76  
BLB C33 H33  SING N N 77  
BLB CC  HCB  SING N N 78  
BLB CC  HCC  SING N N 79  
BLB CC  HCA  SING N N 80  
BLB NL  C37  SING N N 81  
BLB NL  HNL  SING N N 82  
BLB C37 C40  SING N N 83  
BLB C37 C38  SING N N 84  
BLB C37 H37  SING N N 85  
BLB C40 O40  DOUB N N 86  
BLB C40 NM   SING N N 87  
BLB C38 OH3  SING N N 88  
BLB C38 CD   SING N N 89  
BLB C38 H38  SING N N 90  
BLB OH3 HO3  SING N N 91  
BLB CD  HDB  SING N N 92  
BLB CD  HDC  SING N N 93  
BLB CD  HDA  SING N N 94  
BLB NM  C41  SING N N 95  
BLB NM  HNM  SING N N 96  
BLB C42 C43  SING N N 97  
BLB C42 C41  SING N N 98  
BLB C42 H2E  SING N N 99  
BLB C42 H2X  SING N N 100 
BLB C49 O49  DOUB N N 101 
BLB C49 C48  SING N N 102 
BLB C49 NP   SING N N 103 
BLB C43 S43  SING Y N 104 
BLB C43 NN   DOUB Y N 105 
BLB C41 H1E  SING N N 106 
BLB C41 H1X  SING N N 107 
BLB S43 C44  SING Y N 108 
BLB C44 C45  DOUB Y N 109 
BLB C44 H44  SING N N 110 
BLB C45 NN   SING Y N 111 
BLB C45 C46  SING N N 112 
BLB C47 C48  DOUB Y N 113 
BLB C47 S46  SING Y N 114 
BLB C47 H47  SING N N 115 
BLB C48 NO   SING Y N 116 
BLB NO  C46  DOUB Y N 117 
BLB C46 S46  SING Y N 118 
BLB NP  C50  SING N N 119 
BLB NP  HNP  SING N N 120 
BLB C50 C51  SING N N 121 
BLB C50 H501 SING N N 122 
BLB C50 H502 SING N N 123 
BLB C51 C52  SING N N 124 
BLB C51 H511 SING N N 125 
BLB C51 H512 SING N N 126 
BLB C52 C53  SING N N 127 
BLB C52 H521 SING N N 128 
BLB C52 H522 SING N N 129 
BLB C53 NR   SING N N 130 
BLB C53 H531 SING N N 131 
BLB C53 H532 SING N N 132 
BLB C54 NR   SING N N 133 
BLB C54 NS   DOUB N N 134 
BLB C54 NT   SING N N 135 
BLB NR  HNR  SING N N 136 
BLB NS  HNS1 SING N N 137 
BLB NS  HNS2 SING N N 138 
BLB NT  HNT1 SING N N 139 
BLB NT  HNT2 SING N N 140 
BLB O59 C59  SING N N 141 
BLB O59 HO59 SING N N 142 
BLB O58 C58  SING N N 143 
BLB O58 HO58 SING N N 144 
BLB C61 O61  SING N N 145 
BLB C61 C60  SING N N 146 
BLB C61 H611 SING N N 147 
BLB C61 H612 SING N N 148 
BLB O61 HO61 SING N N 149 
BLB O56 C57  SING N N 150 
BLB O56 C64  SING N N 151 
BLB C60 O62  SING N N 152 
BLB C60 C59  SING N N 153 
BLB C60 H60  SING N N 154 
BLB O62 C63  SING N N 155 
BLB C63 C57  SING N N 156 
BLB C63 H63  SING N N 157 
BLB C57 C58  SING N N 158 
BLB C57 H57  SING N N 159 
BLB C58 C59  SING N N 160 
BLB C58 H58  SING N N 161 
BLB C59 H59  SING N N 162 
BLB C69 C68  SING N N 163 
BLB C69 C64  SING N N 164 
BLB C69 O69  SING N N 165 
BLB C69 H69  SING N N 166 
BLB C68 C67  SING N N 167 
BLB C68 O68  SING N N 168 
BLB C68 H68  SING N N 169 
BLB C67 C65  SING N N 170 
BLB C67 O67  SING N N 171 
BLB C67 H67  SING N N 172 
BLB C65 O64  SING N N 173 
BLB C65 C66  SING N N 174 
BLB C65 H65  SING N N 175 
BLB O64 C64  SING N N 176 
BLB C64 H64  SING N N 177 
BLB O68 C70  SING N N 178 
BLB O67 HO67 SING N N 179 
BLB O69 HO69 SING N N 180 
BLB NQ  C70  SING N N 181 
BLB NQ  HNQ1 SING N N 182 
BLB NQ  HNQ2 SING N N 183 
BLB C70 O70  DOUB N N 184 
BLB O66 C66  SING N N 185 
BLB O66 HO66 SING N N 186 
BLB C66 H661 SING N N 187 
BLB C66 H662 SING N N 188 
# 
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 
BLB SMILES           ACDLabs              10.04 O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C(=O)NCCCCNC(=[NH2+])\N)cs3)C(O)C)C)C(OC5OC(CO)C(O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6ncnc6)C)CC(=O)N 
BLB InChI            InChI                1.02b 
;InChI=1/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/p+1/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1/fC55H85N20O21S2/h63-66,69,73-74H,57-62H2/q+1
;
BLB InChIKey         InChI                1.02b NBLHOLNNKJBEDC-ZHBBQYHPDO 
BLB SMILES_CANONICAL CACTVS               3.341 
;C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCCCNC(N)=[NH2+]
;
BLB SMILES           CACTVS               3.341 
C[CH](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C)NC(=O)[CH](NC(=O)c1nc(nc(N)c1C)[CH](CC(N)=O)NC[CH](N)C(N)=O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](OC(N)=O)[CH]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCCCNC(N)=[NH2+] 
BLB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
;Cc1c(nc(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](c2c[nH]cn2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCCNC(=[NH2+])N)O
;
BLB SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(nc(nc1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(c2c[nH]cn2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCCNC(=[NH2+])N)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 
BLB "SYSTEMATIC NAME" ACDLabs              10.04 
;amino[(4-{[(2'-{(5S,8S,9S,10R,13S)-15-{6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}-13-[(R)-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}(1H-imidazol-4-yl)methyl]-9-hydroxy-5-[(1R)-1-hydroxyethyl]-8,10-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazapentadec-1-yl}-2,4'-bi-1,3-thiazol-4-yl)carbonyl]amino}butyl)amino]methaniminium (non-preferred name)
;
BLB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[amino-[4-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3S,4S,5R,6R)-4-aminocarbonyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]carbonylamino]butylamino]methylidene]azanium
;
# 
