data_BY6
# 
_chem_comp.id                                    BY6 
_chem_comp.name                                  
;[(2S,3R,4R,5S,6S)-2-[(3R,4R,5R,6R)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2S,3R,4R)-5-[[(2R,3S)-1-[2-[4-[4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(3H-imidazol-4-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C60 H96 N20 O21 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Bleomycin A6" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-13 
_chem_comp.pdbx_modified_date                    2009-02-13 
_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                        1497.656 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BY6 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2ZHP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
BY6 NA   NA   N 0 1 N N N 14.329 63.673 17.362 6.201   -10.834 0.855  NA   BY6 1   
BY6 C2   C2   C 0 1 N N S 13.827 61.280 18.218 7.766   -8.920  0.890  C2   BY6 2   
BY6 C1   C1   C 0 1 N N N 14.750 62.607 18.027 6.924   -9.935  0.160  C1   BY6 3   
BY6 O1   O1   O 0 1 N N N 15.881 62.594 18.483 6.898   -9.942  -1.052 O1   BY6 4   
BY6 NC   NC   N 0 1 N N N 15.830 59.798 17.537 7.712   -6.727  1.979  NC   BY6 5   
BY6 C3   C3   C 0 1 N N N 14.795 60.117 18.551 6.877   -7.773  1.374  C3   BY6 6   
BY6 NB   NB   N 0 1 N N N 13.127 60.977 16.952 8.794   -8.393  -0.018 NB   BY6 7   
BY6 ND   ND   N 0 1 N N N 17.785 58.476 20.854 5.058   -4.415  5.401  ND   BY6 8   
BY6 C5   C5   C 0 1 N N N 16.761 57.711 18.623 6.390   -5.723  3.779  C5   BY6 9   
BY6 C4   C4   C 0 1 N N N 17.844 58.432 19.447 5.535   -4.538  4.147  C4   BY6 10  
BY6 O4   O4   O 0 1 N N N 18.726 58.953 18.798 5.276   -3.696  3.314  O4   BY6 11  
BY6 C8   C8   C 0 1 Y N N 14.176 55.703 16.009 9.749   -3.259  2.715  C8   BY6 12  
BY6 C9   C9   C 0 1 Y N N 13.431 56.340 14.992 9.262   -2.099  2.106  C9   BY6 13  
BY6 C10  C10  C 0 1 Y N N 13.751 57.766 14.783 7.974   -2.123  1.582  C10  BY6 14  
BY6 NG   NG   N 0 1 Y N N 14.702 58.291 15.614 7.258   -3.243  1.680  NG   BY6 15  
BY6 C7   C7   C 0 1 Y N N 15.364 57.720 16.544 7.753   -4.314  2.261  C7   BY6 16  
BY6 NE   NE   N 0 1 Y N N 15.137 56.447 16.758 8.969   -4.333  2.770  NE   BY6 17  
BY6 C6   C6   C 0 1 N N S 16.367 58.488 17.321 6.905   -5.557  2.348  C6   BY6 18  
BY6 NF   NF   N 0 1 N N N 14.001 54.413 16.268 11.028  -3.290  3.247  NF   BY6 19  
BY6 CA   CA   C 0 1 N N N 12.411 55.592 14.189 10.109  -0.855  2.019  CA   BY6 20  
BY6 C12  C12  C 0 1 N N N 13.164 58.696 13.751 7.405   -0.919  0.925  C12  BY6 21  
BY6 O12  O12  O 0 1 N N N 12.288 58.272 12.943 8.111   0.044   0.705  O12  BY6 22  
BY6 NH   NH   N 0 1 N N N 13.624 59.851 13.751 6.104   -0.896  0.573  NH   BY6 23  
BY6 C13  C13  C 0 1 N N S 13.068 60.781 12.650 5.542   0.292   -0.076 C13  BY6 24  
BY6 C30  C30  C 0 1 N N N 13.984 60.765 11.474 6.274   0.553   -1.367 C30  BY6 25  
BY6 O30  O30  O 0 1 N N N 13.494 61.491 10.574 7.472   0.740   -1.357 O30  BY6 26  
BY6 C14  C14  C 0 1 N N R 13.173 62.326 13.278 5.696   1.500   0.851  C14  BY6 27  
BY6 C27  C27  C 0 1 Y N N 14.536 62.740 13.821 4.735   1.373   2.005  C27  BY6 28  
BY6 OH1  OH1  O 0 1 N N N 12.267 62.379 14.370 5.412   2.697   0.124  OH1  BY6 29  
BY6 NJ   NJ   N 0 1 Y N N 15.358 62.097 14.675 4.299   0.225   2.544  NJ   BY6 30  
BY6 C28  C28  C 0 1 Y N N 15.251 63.887 13.546 4.169   2.392   2.679  C28  BY6 31  
BY6 C29  C29  C 0 1 Y N N 16.481 62.728 14.944 3.479   0.495   3.524  C29  BY6 32  
BY6 NI   NI   N 0 1 Y N N 16.365 63.847 14.209 3.371   1.836   3.641  NI   BY6 33  
BY6 NK   NK   N 0 1 N N N 15.078 60.135 11.413 5.598   0.577   -2.532 NK   BY6 34  
BY6 C34  C34  C 0 1 N N S 17.489 61.907 11.505 3.376   -0.734  -3.733 C34  BY6 35  
BY6 C36  C36  C 0 1 N N N 18.754 62.019 12.251 2.199   -0.667  -4.673 C36  BY6 36  
BY6 O36  O36  O 0 1 N N N 19.605 62.857 12.123 2.369   -0.374  -5.837 O36  BY6 37  
BY6 OH2  OH2  O 0 1 N N N 18.178 60.651 9.583  4.862   -1.582  -5.439 OH2  BY6 38  
BY6 C31  C31  C 0 1 N N R 15.959 60.224 10.215 5.851   -0.448  -3.548 C31  BY6 39  
BY6 CB   CB   C 0 1 N N N 15.880 58.815 9.465  7.126   -0.098  -4.318 CB   BY6 40  
BY6 C33  C33  C 0 1 N N S 17.357 60.553 10.746 4.669   -0.507  -4.518 C33  BY6 41  
BY6 CC   CC   C 0 1 N N N 17.476 63.172 10.494 3.418   -2.111  -3.067 CC   BY6 42  
BY6 NL   NL   N 0 1 N N N 18.940 61.047 13.218 0.958   -0.932  -4.219 NL   BY6 43  
BY6 C37  C37  C 0 1 N N S 20.145 60.974 14.060 -0.168  -0.989  -5.155 C37  BY6 44  
BY6 C40  C40  C 0 1 N N N 21.318 60.475 13.147 -1.454  -0.748  -4.408 C40  BY6 45  
BY6 O40  O40  O 0 1 N N N 21.196 59.674 12.266 -1.444  -0.649  -3.199 O40  BY6 46  
BY6 C38  C38  C 0 1 N N R 19.883 59.780 15.212 -0.212  -2.368  -5.816 C38  BY6 47  
BY6 OH3  OH3  O 0 1 N N N 18.749 60.147 15.748 -0.477  -3.363  -4.825 OH3  BY6 48  
BY6 CD   CD   C 0 1 N N N 21.063 59.691 16.129 1.134   -2.657  -6.483 CD   BY6 49  
BY6 NM   NM   N 0 1 N N N 22.452 61.109 13.511 -2.616  -0.643  -5.083 NM   BY6 50  
BY6 C42  C42  C 0 1 N N N 24.514 59.943 13.761 -5.036  -0.416  -5.348 C42  BY6 51  
BY6 C49  C49  C 0 1 N N N 32.638 61.546 11.568 -11.620 3.303   -1.391 C49  BY6 52  
BY6 O49  O49  O 0 1 N N N 33.309 62.591 11.726 -12.022 4.415   -1.107 O49  BY6 53  
BY6 C43  C43  C 0 1 Y N N 25.946 59.738 13.127 -6.336  -0.289  -4.596 C43  BY6 54  
BY6 C41  C41  C 0 1 N N N 23.762 60.871 12.816 -3.879  -0.519  -4.352 C41  BY6 55  
BY6 S43  S43  S 0 1 Y N N 26.363 58.156 12.378 -7.307  -1.605  -4.101 S43  BY6 56  
BY6 C44  C44  C 0 1 Y N N 27.969 58.774 12.041 -8.470  -0.495  -3.381 C44  BY6 57  
BY6 C45  C45  C 0 1 Y N N 27.977 60.073 12.513 -8.020  0.763   -3.579 C45  BY6 58  
BY6 NN   NN   N 0 1 Y N N 26.844 60.574 13.108 -6.867  0.826   -4.232 NN   BY6 59  
BY6 C47  C47  C 0 1 Y N N 30.651 62.727 12.559 -9.601  4.196   -2.509 C47  BY6 60  
BY6 C48  C48  C 0 1 Y N N 31.204 61.574 11.997 -10.354 3.142   -2.126 C48  BY6 61  
BY6 NO   NO   N 0 1 Y N N 30.316 60.499 11.897 -9.871  1.952   -2.460 NO   BY6 62  
BY6 C46  C46  C 0 1 Y N N 29.135 60.916 12.417 -8.744  1.962   -3.107 C46  BY6 63  
BY6 S46  S46  S 0 1 Y N N 28.999 62.568 13.017 -8.215  3.625   -3.332 S46  BY6 64  
BY6 NP   NP   N 0 1 N N N 33.076 60.449 11.082 -12.334 2.217   -1.033 NP   BY6 65  
BY6 O59  O59  O 0 1 N N N 9.389  65.972 14.963 9.607   3.092   1.511  O59  BY6 66  
BY6 O58  O58  O 0 1 N N N 11.285 63.435 16.971 6.281   1.802   2.355  O58  BY6 67  
BY6 C61  C61  C 0 1 N N N 12.196 66.787 14.234 9.287   1.315   -0.703 C61  BY6 68  
BY6 O61  O61  O 0 1 N N N 13.382 66.673 13.452 8.848   0.868   -1.987 O61  BY6 69  
BY6 O56  O56  O 0 1 N N N 9.793  61.697 15.087 5.703   4.538   2.217  O56  BY6 70  
BY6 C60  C60  C 0 1 N N S 11.837 65.375 14.705 8.093   1.859   0.085  C60  BY6 71  
BY6 O62  O62  O 0 1 N N N 11.537 64.518 13.544 7.623   3.059   -0.531 O62  BY6 72  
BY6 C63  C63  C 0 1 N N R 11.142 63.038 13.856 6.487   3.639   0.113  C63  BY6 73  
BY6 C57  C57  C 0 1 N N S 10.017 63.147 14.841 6.853   4.011   1.552  C57  BY6 74  
BY6 C58  C58  C 0 1 N N S 10.285 63.916 16.111 7.340   2.759   2.287  C58  BY6 75  
BY6 C59  C59  C 0 1 N N S 10.569 65.408 15.677 8.524   2.160   1.523  C59  BY6 76  
BY6 C69  C69  C 0 1 N N S 8.614  59.849 15.671 4.502   6.468   3.040  C69  BY6 77  
BY6 C68  C68  C 0 1 N N S 9.583  58.881 14.864 3.154   5.770   2.838  C68  BY6 78  
BY6 C67  C67  C 0 1 N N R 9.012  58.571 13.445 2.682   6.001   1.399  C67  BY6 79  
BY6 C65  C65  C 0 1 N N R 9.087  59.977 12.727 3.753   5.488   0.431  C65  BY6 80  
BY6 O64  O64  O 0 1 N N N 8.231  60.963 13.544 4.989   6.156   0.694  O64  BY6 81  
BY6 C64  C64  C 0 1 N N R 8.521  61.196 14.933 5.502   5.938   2.009  C64  BY6 82  
BY6 O68  O68  O 0 1 N N N 9.647  57.629 15.637 2.178   6.320   3.762  O68  BY6 83  
BY6 O67  O67  O 0 1 N N N 9.813  57.679 12.675 1.461   5.293   1.177  O67  BY6 84  
BY6 O69  O69  O 0 1 N N N 7.265  59.191 15.652 4.341   7.878   2.868  O69  BY6 85  
BY6 NQ   NQ   N 0 1 N N N 10.472 56.313 17.240 1.203   6.190   5.878  NQ   BY6 86  
BY6 C70  C70  C 0 1 N N N 10.568 57.537 16.680 2.152   5.801   5.004  C70  BY6 87  
BY6 O70  O70  O 0 1 N N N 11.356 58.422 17.029 2.986   4.982   5.338  O70  BY6 88  
BY6 O66  O66  O 0 1 N N N 8.701  61.262 10.737 4.257   5.189   -1.913 O66  BY6 89  
BY6 C66  C66  C 0 1 N N N 8.563  59.913 11.287 3.316   5.769   -1.008 C66  BY6 90  
BY6 HNA  HNA  H 0 1 N N N 13.402 63.481 17.040 6.221   -10.828 1.825  HNA  BY6 91  
BY6 HNAA HNAA H 0 0 N N N 14.845 64.516 17.210 5.655   -11.485 0.386  HNAA BY6 92  
BY6 H2   H2   H 0 1 N N N 13.078 61.426 19.010 8.246   -9.394  1.746  H2   BY6 93  
BY6 HNC  HNC  H 0 1 N N N 15.419 60.054 16.662 8.218   -7.084  2.776  HNC  BY6 94  
BY6 H3   H3   H 0 1 N N N 15.322 60.390 19.477 6.329   -7.356  0.528  H3   BY6 95  
BY6 H3A  H3A  H 0 1 N N N 14.163 59.219 18.616 6.171   -8.148  2.115  H3A  BY6 96  
BY6 HNB  HNB  H 0 1 N N N 12.144 60.909 17.122 9.434   -9.120  -0.301 HNB  BY6 97  
BY6 HNBA HNBA H 0 0 N N N 13.301 61.708 16.292 8.374   -7.948  -0.821 HNBA BY6 98  
BY6 HND  HND  H 0 1 N N N 16.962 57.980 21.133 5.266   -5.088  6.068  HND  BY6 99  
BY6 HNDA HNDA H 0 0 N N N 18.444 58.921 21.461 4.508   -3.652  5.638  HNDA BY6 100 
BY6 H5   H5   H 0 1 N N N 17.147 56.723 18.333 7.236   -5.788  4.464  H5   BY6 101 
BY6 H5A  H5A  H 0 1 N N N 15.861 57.637 19.251 5.797   -6.635  3.848  H5A  BY6 102 
BY6 H6   H6   H 0 1 N N N 17.316 58.606 16.777 6.060   -5.468  1.666  H6   BY6 103 
BY6 HNF  HNF  H 0 1 N N N 13.957 53.903 15.409 11.592  -2.503  3.199  HNF  BY6 104 
BY6 HNFA HNFA H 0 0 N N N 14.766 54.076 16.816 11.358  -4.099  3.668  HNFA BY6 105 
BY6 HA   HA   H 0 1 N N N 11.520 55.409 14.807 10.584  -0.807  1.039  HA   BY6 106 
BY6 HAA  HAA  H 0 1 N N N 12.130 56.187 13.308 9.481   0.023   2.162  HAA  BY6 107 
BY6 HAB  HAB  H 0 1 N N N 12.835 54.631 13.863 10.876  -0.884  2.794  HAB  BY6 108 
BY6 HNH  HNH  H 0 1 N N N 14.305 60.156 14.416 5.540   -1.665  0.748  HNH  BY6 109 
BY6 H13  H13  H 0 1 N N N 12.053 60.476 12.357 4.485   0.126   -0.285 H13  BY6 110 
BY6 H14  H14  H 0 1 N N N 12.958 63.011 12.444 6.717   1.539   1.230  H14  BY6 111 
BY6 H28  H28  H 0 1 N N N 14.936 64.684 12.889 4.317   3.446   2.496  H28  BY6 112 
BY6 H29  H29  H 0 1 N N N 17.290 62.424 15.591 2.974   -0.234  4.140  H29  BY6 113 
BY6 HNI  HNI  H 0 1 N N N 17.058 64.567 14.177 2.830   2.315   4.288  HNI  BY6 114 
BY6 HNK  HNK  H 0 1 N N N 15.358 59.565 12.185 4.943   1.273   -2.698 HNK  BY6 115 
BY6 H34  H34  H 0 1 N N N 16.626 61.920 12.187 3.274   0.036   -2.969 H34  BY6 116 
BY6 HOH2 HOH2 H 0 0 N N N 17.629 60.673 8.808  4.857   -2.458  -5.028 HOH2 BY6 117 
BY6 H31  H31  H 0 1 N N N 15.669 60.998 9.489  5.972   -1.417  -3.064 H31  BY6 118 
BY6 HB   HB   H 0 1 N N N 15.862 58.978 8.377  7.992   -0.254  -3.676 HB   BY6 119 
BY6 HBA  HBA  H 0 1 N N N 16.759 58.209 9.730  7.205   -0.737  -5.198 HBA  BY6 120 
BY6 HBB  HBB  H 0 1 N N N 14.965 58.288 9.772  7.088   0.946   -4.630 HBB  BY6 121 
BY6 H33  H33  H 0 1 N N N 17.630 59.774 11.473 4.601   0.433   -5.066 H33  BY6 122 
BY6 HC   HC   H 0 1 N N N 17.473 64.106 11.075 3.430   -2.885  -3.834 HC   BY6 123 
BY6 HCA  HCA  H 0 1 N N N 18.371 63.140 9.856  4.318   -2.191  -2.456 HCA  BY6 124 
BY6 HCB  HCB  H 0 1 N N N 16.575 63.129 9.865  2.538   -2.237  -2.436 HCB  BY6 125 
BY6 HNL  HNL  H 0 1 N N N 18.223 60.363 13.351 0.811   -1.086  -3.272 HNL  BY6 126 
BY6 H37  H37  H 0 1 N N N 20.370 61.945 14.525 -0.043  -0.223  -5.920 H37  BY6 127 
BY6 H38  H38  H 0 1 N N N 19.798 58.749 14.839 -1.001  -2.385  -6.568 H38  BY6 128 
BY6 HOH3 HOH3 H 0 0 N N N 18.857 60.236 16.688 -1.279  -3.201  -4.310 HOH3 BY6 129 
BY6 HD   HD   H 0 1 N N N 21.989 59.669 15.535 1.910   -2.727  -5.720 HD   BY6 130 
BY6 HDA  HDA  H 0 1 N N N 21.076 60.566 16.796 1.075   -3.600  -7.027 HDA  BY6 131 
BY6 HDB  HDB  H 0 1 N N N 20.992 58.772 16.730 1.377   -1.852  -7.176 HDB  BY6 132 
BY6 HNM  HNM  H 0 1 N N N 22.419 61.760 14.270 -2.615  -0.649  -6.053 HNM  BY6 133 
BY6 H42  H42  H 0 1 N N N 23.991 58.980 13.855 -5.062  -1.311  -5.969 H42  BY6 134 
BY6 H42A H42A H 0 0 N N N 24.582 60.371 14.772 -4.895  0.461   -5.980 H42A BY6 135 
BY6 H41  H41  H 0 1 N N N 23.614 60.406 11.830 -4.021  -1.396  -3.720 H41  BY6 136 
BY6 H41A H41A H 0 0 N N N 24.309 61.804 12.616 -3.854  0.377   -3.731 H41A BY6 137 
BY6 H44  H44  H 0 1 N N N 28.783 58.249 11.564 -9.381  -0.771  -2.871 H44  BY6 138 
BY6 H47  H47  H 0 1 N N N 31.212 63.640 12.695 -9.838  5.234   -2.329 H47  BY6 139 
BY6 HNP  HNP  H 0 1 N N N 32.369 59.964 10.568 -12.013 1.330   -1.259 HNP  BY6 140 
BY6 HO59 HO59 H 0 0 N N N 8.674  66.092 15.577 10.390  2.780   1.038  HO59 BY6 141 
BY6 HO58 HO58 H 0 0 N N N 12.095 63.326 16.486 6.470   1.046   2.927  HO58 BY6 142 
BY6 H61  H61  H 0 1 N N N 12.369 67.446 15.098 9.731   0.481   -0.160 H61  BY6 143 
BY6 H61A H61A H 0 0 N N N 11.377 67.224 13.644 10.030  2.104   -0.827 H61A BY6 144 
BY6 HO61 HO61 H 0 0 N N N 13.153 66.648 12.530 9.554   0.510   -2.542 HO61 BY6 145 
BY6 H60  H60  H 0 1 N N N 12.698 64.967 15.255 7.295   1.117   0.092  H60  BY6 146 
BY6 H63  H63  H 0 1 N N N 10.818 62.455 12.981 6.180   4.534   -0.428 H63  BY6 147 
BY6 H57  H57  H 0 1 N N N 9.169  63.734 14.459 7.644   4.761   1.544  H57  BY6 148 
BY6 H58  H58  H 0 1 N N N 9.391  63.801 16.742 7.654   3.027   3.296  H58  BY6 149 
BY6 H59  H59  H 0 1 N N N 10.762 66.042 16.555 8.843   1.237   2.008  H59  BY6 150 
BY6 H69  H69  H 0 1 N N N 8.972  60.025 16.696 4.871   6.263   4.045  H69  BY6 151 
BY6 H68  H68  H 0 1 N N N 10.571 59.347 14.733 3.266   4.701   3.018  H68  BY6 152 
BY6 H67  H67  H 0 1 N N N 8.021  58.101 13.532 2.523   7.066   1.234  H67  BY6 153 
BY6 H65  H65  H 0 1 N N N 10.137 60.301 12.676 3.883   4.415   0.569  H65  BY6 154 
BY6 H64  H64  H 0 1 N N N 7.737  61.870 15.308 6.451   6.462   2.121  H64  BY6 155 
BY6 HO67 HO67 H 0 0 N N N 9.991  58.066 11.826 1.063   5.456   0.311  HO67 BY6 156 
BY6 HO69 HO69 H 0 0 N N N 6.967  59.052 16.543 5.157   8.384   2.982  HO69 BY6 157 
BY6 HNQ  HNQ  H 0 1 N N N 11.137 56.262 17.985 0.495   6.788   5.590  HNQ  BY6 158 
BY6 HNQA HNQA H 0 0 N N N 9.846  55.585 16.959 1.227   5.872   6.794  HNQA BY6 159 
BY6 HO66 HO66 H 0 0 N N N 8.731  61.892 11.447 4.043   5.328   -2.846 HO66 BY6 160 
BY6 H66  H66  H 0 1 N N N 9.148  59.194 10.695 2.331   5.335   -1.180 H66  BY6 161 
BY6 H66A H66A H 0 0 N N N 7.516  59.578 11.260 3.272   6.846   -1.171 H66A BY6 162 
BY6 C50  C50  C 0 1 N N N 34.349 59.714 11.082 -13.593 2.376   -0.302 C50  BY6 163 
BY6 C52  C52  C 0 1 N N N 35.029 59.322 12.404 -14.197 0.999   -0.020 C52  BY6 164 
BY6 C53  C53  C 0 1 N N N 34.189 58.331 13.249 -15.512 1.165   0.743  C53  BY6 165 
BY6 N18  N18  N 0 1 N N N 34.914 57.966 14.568 -16.092 -0.157  1.014  N18  BY6 166 
BY6 C54  C54  C 0 1 N N N 34.081 56.980 15.412 -17.359 -0.036  1.747  C54  BY6 167 
BY6 C55  C55  C 0 1 N N N 34.807 56.618 16.726 -17.931 -1.431  2.010  C55  BY6 168 
BY6 C56  C56  C 0 1 N N N 33.964 55.633 17.558 -19.251 -1.305  2.774  C56  BY6 169 
BY6 C571 C571 C 0 0 N N N 34.686 55.270 18.871 -19.823 -2.700  3.037  C571 BY6 170 
BY6 N19  N19  N 0 1 N N N 33.840 54.285 19.701 -21.090 -2.579  3.770  N19  BY6 171 
BY6 C581 C581 C 0 0 N N N 34.556 53.918 21.016 -21.670 -3.901  4.041  C581 BY6 172 
BY6 C591 C591 C 0 0 N N N 33.708 52.930 21.847 -22.985 -3.735  4.805  C591 BY6 173 
BY6 C601 C601 C 0 0 N N N 34.408 52.549 23.169 -23.589 -5.112  5.086  C601 BY6 174 
BY6 N20  N20  N 0 1 N N N 33.556 51.564 23.993 -24.852 -4.952  5.819  N20  BY6 175 
BY6 H50  H50  H 0 1 N N N 34.152 58.770 10.553 -13.403 2.889   0.641  H50  BY6 176 
BY6 H50A H50A H 0 0 N N N 35.055 60.432 10.638 -14.290 2.963   -0.901 H50A BY6 177 
BY6 H75  H75  H 0 1 N N N 35.992 58.845 12.169 -14.387 0.486   -0.963 H75  BY6 178 
BY6 H76  H76  H 0 1 N N N 35.151 60.240 12.997 -13.501 0.412   0.579  H76  BY6 179 
BY6 H77  H77  H 0 1 N N N 33.223 58.799 13.491 -15.323 1.678   1.686  H77  BY6 180 
BY6 H78  H78  H 0 1 N N N 34.042 57.411 12.665 -16.209 1.752   0.144  H78  BY6 181 
BY6 H79  H79  H 0 1 N N N 35.792 57.541 14.347 -16.218 -0.679  0.159  H79  BY6 182 
BY6 H80  H80  H 0 1 N N N 33.115 57.447 15.655 -17.182 0.468   2.697  H80  BY6 183 
BY6 H81  H81  H 0 1 N N N 33.934 56.059 14.829 -18.068 0.542   1.155  H81  BY6 184 
BY6 H82  H82  H 0 1 N N N 35.774 56.151 16.486 -18.108 -1.936  1.060  H82  BY6 185 
BY6 H83  H83  H 0 1 N N N 34.961 57.536 17.312 -17.222 -2.009  2.602  H83  BY6 186 
BY6 H84  H84  H 0 1 N N N 32.998 56.101 17.797 -19.074 -0.800  3.724  H84  BY6 187 
BY6 H85  H85  H 0 1 N N N 33.812 54.715 16.972 -19.960 -0.727  2.182  H85  BY6 188 
BY6 H86  H86  H 0 1 N N N 35.652 54.802 18.633 -20.000 -3.204  2.087  H86  BY6 189 
BY6 H87  H87  H 0 1 N N N 34.839 56.188 19.457 -19.114 -3.278  3.629  H87  BY6 190 
BY6 H88  H88  H 0 1 N N N 32.962 54.712 19.917 -20.965 -2.057  4.625  H88  BY6 191 
BY6 H89  H89  H 0 1 N N N 35.522 53.449 20.779 -21.860 -4.414  3.098  H89  BY6 192 
BY6 H90  H90  H 0 1 N N N 34.705 54.836 21.604 -20.974 -4.488  4.640  H90  BY6 193 
BY6 H91  H91  H 0 1 N N N 32.743 53.403 22.082 -22.796 -3.221  5.747  H91  BY6 194 
BY6 H92  H92  H 0 1 N N N 33.568 52.014 21.255 -23.682 -3.148  4.205  H92  BY6 195 
BY6 H93  H93  H 0 1 N N N 35.373 52.075 22.936 -23.779 -5.625  4.143  H93  BY6 196 
BY6 H94  H94  H 0 1 N N N 34.552 53.464 23.762 -22.893 -5.698  5.685  H94  BY6 197 
BY6 H95  H95  H 0 1 N N N 33.371 50.746 23.448 -25.492 -4.358  5.313  H95  BY6 198 
BY6 H96  H96  H 0 1 N N N 34.052 51.307 24.822 -25.271 -5.848  6.017  H96  BY6 199 
# 
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 
BY6 NA   C1   SING N N 1   
BY6 NA   HNA  SING N N 2   
BY6 NA   HNAA SING N N 3   
BY6 C2   C1   SING N N 4   
BY6 C2   C3   SING N N 5   
BY6 C2   NB   SING N N 6   
BY6 C2   H2   SING N N 7   
BY6 C1   O1   DOUB N N 8   
BY6 NC   C3   SING N N 9   
BY6 NC   C6   SING N N 10  
BY6 NC   HNC  SING N N 11  
BY6 C3   H3   SING N N 12  
BY6 C3   H3A  SING N N 13  
BY6 NB   HNB  SING N N 14  
BY6 NB   HNBA SING N N 15  
BY6 ND   C4   SING N N 16  
BY6 ND   HND  SING N N 17  
BY6 ND   HNDA SING N N 18  
BY6 C5   C4   SING N N 19  
BY6 C5   C6   SING N N 20  
BY6 C5   H5   SING N N 21  
BY6 C5   H5A  SING N N 22  
BY6 C4   O4   DOUB N N 23  
BY6 C8   C9   DOUB Y N 24  
BY6 C8   NE   SING Y N 25  
BY6 C8   NF   SING N N 26  
BY6 C9   C10  SING Y N 27  
BY6 C9   CA   SING N N 28  
BY6 C10  NG   DOUB Y N 29  
BY6 C10  C12  SING N N 30  
BY6 NG   C7   SING Y N 31  
BY6 C7   NE   DOUB Y N 32  
BY6 C7   C6   SING N N 33  
BY6 C6   H6   SING N N 34  
BY6 NF   HNF  SING N N 35  
BY6 NF   HNFA SING N N 36  
BY6 CA   HA   SING N N 37  
BY6 CA   HAA  SING N N 38  
BY6 CA   HAB  SING N N 39  
BY6 C12  O12  DOUB N N 40  
BY6 C12  NH   SING N N 41  
BY6 NH   C13  SING N N 42  
BY6 NH   HNH  SING N N 43  
BY6 C13  C30  SING N N 44  
BY6 C13  C14  SING N N 45  
BY6 C13  H13  SING N N 46  
BY6 C30  O30  DOUB N N 47  
BY6 C30  NK   SING N N 48  
BY6 C14  C27  SING N N 49  
BY6 C14  OH1  SING N N 50  
BY6 C14  H14  SING N N 51  
BY6 C27  NJ   SING Y N 52  
BY6 C27  C28  DOUB Y N 53  
BY6 OH1  C63  SING N N 54  
BY6 NJ   C29  DOUB Y N 55  
BY6 C28  NI   SING Y N 56  
BY6 C28  H28  SING N N 57  
BY6 C29  NI   SING Y N 58  
BY6 C29  H29  SING N N 59  
BY6 NI   HNI  SING N N 60  
BY6 NK   C31  SING N N 61  
BY6 NK   HNK  SING N N 62  
BY6 C34  C36  SING N N 63  
BY6 C34  C33  SING N N 64  
BY6 C34  CC   SING N N 65  
BY6 C34  H34  SING N N 66  
BY6 C36  O36  DOUB N N 67  
BY6 C36  NL   SING N N 68  
BY6 OH2  C33  SING N N 69  
BY6 OH2  HOH2 SING N N 70  
BY6 C31  CB   SING N N 71  
BY6 C31  C33  SING N N 72  
BY6 C31  H31  SING N N 73  
BY6 CB   HB   SING N N 74  
BY6 CB   HBA  SING N N 75  
BY6 CB   HBB  SING N N 76  
BY6 C33  H33  SING N N 77  
BY6 CC   HC   SING N N 78  
BY6 CC   HCA  SING N N 79  
BY6 CC   HCB  SING N N 80  
BY6 NL   C37  SING N N 81  
BY6 NL   HNL  SING N N 82  
BY6 C37  C40  SING N N 83  
BY6 C37  C38  SING N N 84  
BY6 C37  H37  SING N N 85  
BY6 C40  O40  DOUB N N 86  
BY6 C40  NM   SING N N 87  
BY6 C38  OH3  SING N N 88  
BY6 C38  CD   SING N N 89  
BY6 C38  H38  SING N N 90  
BY6 OH3  HOH3 SING N N 91  
BY6 CD   HD   SING N N 92  
BY6 CD   HDA  SING N N 93  
BY6 CD   HDB  SING N N 94  
BY6 NM   C41  SING N N 95  
BY6 NM   HNM  SING N N 96  
BY6 C42  C43  SING N N 97  
BY6 C42  C41  SING N N 98  
BY6 C42  H42  SING N N 99  
BY6 C42  H42A SING N N 100 
BY6 C49  O49  DOUB N N 101 
BY6 C49  C48  SING N N 102 
BY6 C49  NP   SING N N 103 
BY6 C43  S43  SING Y N 104 
BY6 C43  NN   DOUB Y N 105 
BY6 C41  H41  SING N N 106 
BY6 C41  H41A SING N N 107 
BY6 S43  C44  SING Y N 108 
BY6 C44  C45  DOUB Y N 109 
BY6 C44  H44  SING N N 110 
BY6 C45  NN   SING Y N 111 
BY6 C45  C46  SING N N 112 
BY6 C47  C48  DOUB Y N 113 
BY6 C47  S46  SING Y N 114 
BY6 C47  H47  SING N N 115 
BY6 C48  NO   SING Y N 116 
BY6 NO   C46  DOUB Y N 117 
BY6 C46  S46  SING Y N 118 
BY6 NP   HNP  SING N N 119 
BY6 O59  C59  SING N N 120 
BY6 O59  HO59 SING N N 121 
BY6 O58  C58  SING N N 122 
BY6 O58  HO58 SING N N 123 
BY6 C61  O61  SING N N 124 
BY6 C61  C60  SING N N 125 
BY6 C61  H61  SING N N 126 
BY6 C61  H61A SING N N 127 
BY6 O61  HO61 SING N N 128 
BY6 O56  C57  SING N N 129 
BY6 O56  C64  SING N N 130 
BY6 C60  O62  SING N N 131 
BY6 C60  C59  SING N N 132 
BY6 C60  H60  SING N N 133 
BY6 O62  C63  SING N N 134 
BY6 C63  C57  SING N N 135 
BY6 C63  H63  SING N N 136 
BY6 C57  C58  SING N N 137 
BY6 C57  H57  SING N N 138 
BY6 C58  C59  SING N N 139 
BY6 C58  H58  SING N N 140 
BY6 C59  H59  SING N N 141 
BY6 C69  C68  SING N N 142 
BY6 C69  C64  SING N N 143 
BY6 C69  O69  SING N N 144 
BY6 C69  H69  SING N N 145 
BY6 C68  C67  SING N N 146 
BY6 C68  O68  SING N N 147 
BY6 C68  H68  SING N N 148 
BY6 C67  C65  SING N N 149 
BY6 C67  O67  SING N N 150 
BY6 C67  H67  SING N N 151 
BY6 C65  O64  SING N N 152 
BY6 C65  C66  SING N N 153 
BY6 C65  H65  SING N N 154 
BY6 O64  C64  SING N N 155 
BY6 C64  H64  SING N N 156 
BY6 O68  C70  SING N N 157 
BY6 O67  HO67 SING N N 158 
BY6 O69  HO69 SING N N 159 
BY6 NQ   C70  SING N N 160 
BY6 NQ   HNQ  SING N N 161 
BY6 NQ   HNQA SING N N 162 
BY6 C70  O70  DOUB N N 163 
BY6 O66  C66  SING N N 164 
BY6 O66  HO66 SING N N 165 
BY6 C66  H66  SING N N 166 
BY6 C66  H66A SING N N 167 
BY6 NP   C50  SING N N 168 
BY6 C50  C52  SING N N 169 
BY6 C52  C53  SING N N 170 
BY6 C53  N18  SING N N 171 
BY6 N18  C54  SING N N 172 
BY6 C54  C55  SING N N 173 
BY6 C55  C56  SING N N 174 
BY6 C56  C571 SING N N 175 
BY6 C571 N19  SING N N 176 
BY6 N19  C581 SING N N 177 
BY6 C581 C591 SING N N 178 
BY6 C591 C601 SING N N 179 
BY6 C601 N20  SING N N 180 
BY6 C50  H50  SING N N 181 
BY6 C50  H50A SING N N 182 
BY6 C52  H75  SING N N 183 
BY6 C52  H76  SING N N 184 
BY6 C53  H77  SING N N 185 
BY6 C53  H78  SING N N 186 
BY6 N18  H79  SING N N 187 
BY6 C54  H80  SING N N 188 
BY6 C54  H81  SING N N 189 
BY6 C55  H82  SING N N 190 
BY6 C55  H83  SING N N 191 
BY6 C56  H84  SING N N 192 
BY6 C56  H85  SING N N 193 
BY6 C571 H86  SING N N 194 
BY6 C571 H87  SING N N 195 
BY6 N19  H88  SING N N 196 
BY6 C581 H89  SING N N 197 
BY6 C581 H90  SING N N 198 
BY6 C591 H91  SING N N 199 
BY6 C591 H92  SING N N 200 
BY6 C601 H93  SING N N 201 
BY6 C601 H94  SING N N 202 
BY6 N20  H95  SING N N 203 
BY6 N20  H96  SING N N 204 
# 
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 
BY6 SMILES           ACDLabs              10.04 O=C(N)CC(NCC(C(=O)N)N)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)NCCCNCCCCNCCCN)cs3)C(O)C)C)C(OC5OC(CO)C(O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6ncnc6)C 
BY6 InChI            InChI                1.02b 
;InChI=1/C60H96N20O21S2/c1-25-38(77-51(80-49(25)64)30(17-36(63)84)72-18-29(62)50(65)90)55(94)79-40(46(31-19-69-24-73-31)99-59-48(44(88)42(86)34(20-81)98-59)100-58-45(89)47(101-60(66)96)43(87)35(21-82)97-58)56(95)74-27(3)41(85)26(2)52(91)78-39(28(4)83)54(93)71-16-9-37-75-33(23-102-37)57-76-32(22-103-57)53(92)70-15-8-14-68-12-6-5-11-67-13-7-10-61/h19,22-24,26-30,34-35,39-48,58-59,67-68,72,81-83,85-89H,5-18,20-21,61-62H2,1-4H3,(H2,63,84)(H2,65,90)(H2,66,96)(H,69,73)(H,70,92)(H,71,93)(H,74,95)(H,78,91)(H,79,94)(H2,64,77,80)/t26-,27+,28+,29-,30-,34-,35+,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,58+,59-/m0/s1/f/h69-71,74,78-79H,63-66H2
;
BY6 InChIKey         InChI                1.02b FOUFFVYWFNBHHH-COFPWYFDDO 
BY6 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)NCCCNCCCCNCCCN
;
BY6 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)NCCCNCCCCNCCCN 
BY6 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)NCCCNCCCCNCCCN)O
;
BY6 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)NCCCNCCCCNCCCN)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 
BY6 "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)amino]-3-{[(1R,2S,3S)-4-{[(1S,2R)-1-{[2-(4-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]carbamoyl}-2,4'-bi-1,3-thiazol-2'-yl)ethyl]carbamoyl}-2-hydroxypropyl]amino}-2-hydroxy-1,3-dimethyl-4-oxobutyl]amino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name)
;
BY6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2S)-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)-5-[[(2S,3R)-1-[2-[4-[4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxo-butan-2-yl]amino]-3-hydroxy-4-methyl-5-oxo-pentan-2-yl]amino]-1-(1H-imidazol-4-yl)-3-oxo-propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
;
# 
