data_PMY
# 
_chem_comp.id                                    PMY 
_chem_comp.name                                  "AGLYCON OF PEPLOMYCIN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C48 H67 N17 O10 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "AGLYCON OF (S)-N1-[3-[(1-PHENYLETHYL)AMINO]-PROPYL]BLEOMYCINAMIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-16 
_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                        1106.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PMY 
_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        1AO4 
_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 
PMY NA  NA  N 0 1 N N N 11.020 -13.029 27.379 2.631  0.401  16.147  NA  PMY 1   
PMY C1  C1  C 0 1 N N N 11.017 -13.640 26.189 2.705  -0.556 15.203  C1  PMY 2   
PMY O1  O1  O 0 1 N N N 10.149 -13.356 25.371 2.032  -1.560 15.303  O1  PMY 3   
PMY C2  C2  C 0 1 N N S 12.057 -14.745 25.920 3.624  -0.380 14.021  C2  PMY 4   
PMY NB  NB  N 0 1 N N N 11.553 -16.043 26.428 4.087  -1.696 13.561  NB  PMY 5   
PMY C3  C3  C 0 1 N N N 13.005 -14.728 24.683 2.871  0.319  12.889  C3  PMY 6   
PMY NC  NC  N 0 1 N N N 12.684 -14.775 23.195 3.767  0.490  11.737  NC  PMY 7   
PMY ND  ND  N 0 1 N N N 8.208  -14.805 22.767 2.708  4.913  9.886   ND  PMY 8   
PMY C4  C4  C 0 1 N N N 9.064  -15.821 22.681 2.504  3.585  9.994   C4  PMY 9   
PMY O4  O4  O 0 1 N N N 8.862  -16.860 22.066 1.623  3.052  9.353   O4  PMY 10  
PMY C5  C5  C 0 1 N N N 10.388 -15.631 23.381 3.372  2.761  10.910  C5  PMY 11  
PMY C6  C6  C 0 1 N N S 11.307 -14.670 22.654 3.029  1.280  10.742  C6  PMY 12  
PMY C7  C7  C 0 1 Y N N 11.007 -13.202 22.345 3.415  0.828  9.357   C7  PMY 13  
PMY NE  NE  N 0 1 Y N N 9.861  -12.457 22.425 4.676  0.921  8.982   NE  PMY 14  
PMY C8  C8  C 0 1 Y N N 9.884  -11.115 22.045 5.058  0.535  7.770   C8  PMY 15  
PMY NG  NG  N 0 1 Y N N 12.095 -12.583 21.891 2.483  0.355  8.558   NG  PMY 16  
PMY C10 C10 C 0 1 Y N N 12.176 -11.327 21.482 2.782  -0.054 7.324   C10 PMY 17  
PMY C9  C9  C 0 1 Y N N 11.057 -10.544 21.563 4.100  0.019  6.890   C9  PMY 18  
PMY NF  NF  N 0 1 N N N 8.713  -10.444 22.154 6.385  0.635  7.386   NF  PMY 19  
PMY CA  CA  C 0 1 N N N 11.178 -9.084  21.181 4.486  -0.431 5.505   CA  PMY 20  
PMY C12 C12 C 0 1 N N N 13.524 -10.980 20.940 1.723  -0.586 6.431   C12 PMY 21  
PMY O12 O12 O 0 1 N N N 13.720 -9.910  20.377 2.018  -1.043 5.345   O12 PMY 22  
PMY NH  NH  N 0 1 N N N 14.507 -11.907 21.046 0.434  -0.563 6.824   NH  PMY 23  
PMY C13 C13 C 0 1 N N S 15.903 -11.729 20.573 -0.610 -1.088 5.942   C13 PMY 24  
PMY C14 C14 C 0 1 N N R 16.906 -12.608 21.318 -0.817 -2.577 6.227   C14 PMY 25  
PMY OH1 OH1 O 0 1 N N N 17.142 -12.173 22.620 -1.836 -3.090 5.367   OH1 PMY 26  
PMY C27 C27 C 0 1 Y N N 16.534 -14.047 21.440 0.470  -3.320 5.979   C27 PMY 27  
PMY NJ  NJ  N 0 1 Y N N 15.388 -14.527 21.941 1.130  -3.384 4.813   NJ  PMY 28  
PMY C28 C28 C 0 1 Y N N 17.301 -15.082 21.067 1.156  -4.040 6.887   C28 PMY 29  
PMY C29 C29 C 0 1 Y N N 15.470 -15.863 21.891 2.204  -4.110 4.967   C29 PMY 30  
PMY NI  NI  N 0 1 Y N N 16.646 -16.210 21.351 2.256  -4.542 6.245   NI  PMY 31  
PMY C30 C30 C 0 1 N N N 16.152 -12.125 19.113 -1.898 -0.345 6.191   C30 PMY 32  
PMY O30 O30 O 0 1 N N N 17.163 -11.721 18.550 -1.938 0.535  7.022   O30 PMY 33  
PMY NK  NK  N 0 1 N N N 15.351 -13.013 18.525 -3.004 -0.661 5.488   NK  PMY 34  
PMY C31 C31 C 0 1 N N R 15.554 -13.581 17.201 -4.255 0.060  5.730   C31 PMY 35  
PMY CB  CB  C 0 1 N N N 15.210 -12.490 16.162 -5.055 -0.654 6.821   CB  PMY 36  
PMY C33 C33 C 0 1 N N S 14.619 -14.791 17.052 -5.077 0.102  4.440   C33 PMY 37  
PMY OH2 OH2 O 0 1 N N N 14.681 -15.392 15.753 -6.241 0.906  4.642   OH2 PMY 38  
PMY C34 C34 C 0 1 N N S 14.928 -15.887 18.100 -4.231 0.703  3.315   C34 PMY 39  
PMY CC  CC  C 0 1 N N N 16.111 -16.789 17.611 -3.833 2.133  3.685   CC  PMY 40  
PMY C36 C36 C 0 1 N N N 13.704 -16.792 18.254 -5.031 0.718  2.038   C36 PMY 41  
PMY O36 O36 O 0 1 N N N 13.090 -17.137 17.250 -6.166 0.291  2.029   O36 PMY 42  
PMY NL  NL  N 0 1 N N N 13.375 -17.201 19.481 -4.485 1.207  0.907   NL  PMY 43  
PMY C37 C37 C 0 1 N N S 12.298 -18.111 19.853 -5.263 1.222  -0.333  C37 PMY 44  
PMY C38 C38 C 0 1 N N R 12.448 -18.460 21.342 -6.031 2.541  -0.438  C38 PMY 45  
PMY OH3 OH3 O 0 1 N N N 12.698 -17.235 22.013 -5.107 3.631  -0.441  OH3 PMY 46  
PMY CD  CD  C 0 1 N N N 13.596 -19.486 21.541 -6.976 2.677  0.757   CD  PMY 47  
PMY C40 C40 C 0 1 N N N 10.880 -17.604 19.595 -4.332 1.088  -1.511  C40 PMY 48  
PMY O40 O40 O 0 1 N N N 10.005 -18.460 19.481 -3.137 0.990  -1.331  O40 PMY 49  
PMY NM  NM  N 0 1 N N N 10.580 -16.298 19.533 -4.828 1.078  -2.764  NM  PMY 50  
PMY C41 C41 C 0 1 N N N 9.210  -15.861 19.331 -3.923 0.948  -3.909  C41 PMY 51  
PMY C42 C42 C 0 1 N N N 8.848  -15.900 17.855 -4.735 0.963  -5.205  C42 PMY 52  
PMY C43 C43 C 0 1 Y N N 9.578  -14.807 17.150 -3.804 0.829  -6.383  C43 PMY 53  
PMY S43 S43 S 0 1 Y N N 10.625 -14.719 16.032 -3.013 2.080  -7.290  S43 PMY 54  
PMY C44 C44 C 0 1 Y N N 10.930 -13.196 15.858 -2.150 1.025  -8.445  C44 PMY 55  
PMY NN  NN  N 0 1 Y N N 9.388  -13.532 17.481 -3.384 -0.260 -6.976  NN  PMY 56  
PMY C45 C45 C 0 1 Y N N 10.117 -12.647 16.791 -2.561 -0.210 -8.013  C45 PMY 57  
PMY C46 C46 C 0 1 Y N N 10.008 -11.336 17.078 -2.097 -1.444 -8.680  C46 PMY 58  
PMY S46 S46 S 0 1 Y N N 9.146  -10.636 18.152 -2.492 -3.145 -8.304  S46 PMY 59  
PMY C47 C47 C 0 1 Y N N 9.469  -9.084  17.971 -1.538 -3.887 -9.551  C47 PMY 60  
PMY NO  NO  N 0 1 Y N N 10.693 -10.336 16.502 -1.287 -1.580 -9.715  NO  PMY 61  
PMY C48 C48 C 0 1 Y N N 10.412 -9.108  16.993 -0.988 -2.791 -10.165 C48 PMY 62  
PMY C49 C49 C 0 1 N N N 11.090 -8.031  16.523 -0.081 -2.956 -11.314 C49 PMY 63  
PMY O49 O49 O 0 1 N N N 11.844 -8.170  15.561 0.184  -4.070 -11.724 O49 PMY 64  
PMY NP  NP  N 0 1 N N N 10.909 -6.814  17.072 0.454  -1.873 -11.911 NP  PMY 65  
PMY C51 C51 C 0 1 N N N 11.586 -5.589  16.634 1.356  -2.038 -13.053 C51 PMY 66  
PMY C52 C52 C 0 1 N N N 12.790 -5.267  17.544 1.820  -0.663 -13.539 C52 PMY 67  
PMY C53 C53 C 0 1 N N N 14.011 -6.211  17.220 2.762  -0.835 -14.732 C53 PMY 68  
PMY NQ  NQ  N 0 1 N N N 14.580 -6.015  15.848 3.207  0.484  -15.199 NQ  PMY 69  
PMY CE  CE  C 0 1 N N N 17.082 -5.412  15.823 3.288  0.230  -17.633 CE  PMY 70  
PMY C54 C54 C 0 1 N N S 15.621 -5.019  15.425 4.104  0.249  -16.338 C54 PMY 71  
PMY C56 C56 C 0 1 Y N N 15.563 -4.844  13.891 5.129  1.351  -16.407 C56 PMY 72  
PMY C57 C57 C 0 1 Y N N 15.439 -5.961  13.088 6.386  1.095  -16.923 C57 PMY 73  
PMY C58 C58 C 0 1 Y N N 15.384 -5.836  11.724 7.326  2.106  -16.986 C58 PMY 74  
PMY C59 C59 C 0 1 Y N N 15.451 -4.604  11.147 7.010  3.374  -16.534 C59 PMY 75  
PMY C60 C60 C 0 1 Y N N 15.570 -3.492  11.924 5.753  3.630  -16.019 C60 PMY 76  
PMY C61 C61 C 0 1 Y N N 15.626 -3.600  13.288 4.811  2.620  -15.960 C61 PMY 77  
PMY HA1 HA1 H 0 1 N N N 10.336 -12.307 27.555 2.040  0.288  16.908  HA1 PMY 78  
PMY HA2 HA2 H 0 1 N N N 11.679 -13.257 28.112 3.170  1.204  16.067  HA2 PMY 79  
PMY H2  H2  H 0 1 N N N 12.853 -14.455 26.625 4.482  0.223  14.315  H2  PMY 80  
PMY HB1 HB1 H 0 1 N N N 10.966 -16.499 25.745 3.264  -2.219 13.301  HB1 PMY 81  
PMY HB2 HB2 H 0 1 N N N 12.359 -16.613 26.658 4.611  -1.539 12.713  HB2 PMY 82  
PMY H3E H3E H 0 1 N N N 13.462 -15.657 24.893 2.527  1.295  13.230  H3E PMY 83  
PMY H3X H3X H 0 1 N N N 13.723 -13.982 24.937 2.013  -0.285 12.595  H3X PMY 84  
PMY HNC HNC H 0 1 N N N 12.901 -15.733 22.924 3.904  -0.425 11.337  HNC PMY 85  
PMY HD1 HD1 H 0 1 N N N 8.465  -14.003 23.329 2.149  5.443  9.296   HD1 PMY 86  
PMY HD2 HD2 H 0 1 N N N 7.326  -14.838 22.284 3.413  5.338  10.398  HD2 PMY 87  
PMY H5E H5E H 0 1 N N N 10.956 -16.565 23.422 3.196  3.060  11.943  H5E PMY 88  
PMY H5X H5X H 0 1 N N N 10.199 -15.332 24.381 4.421  2.922  10.659  H5X PMY 89  
PMY H6  H6  H 0 1 N N N 11.342 -15.209 21.711 1.958  1.136  10.886  H6  PMY 90  
PMY HF1 HF1 H 0 1 N N N 8.631  -9.474  21.889 7.043  0.989  8.004   HF1 PMY 91  
PMY HF2 HF2 H 0 1 N N N 7.896  -10.917 22.515 6.656  0.351  6.499   HF2 PMY 92  
PMY HAA HAA H 0 1 N N N 11.413 -8.998  20.120 4.639  -1.510 5.504   HAA PMY 93  
PMY HAB HAB H 0 1 N N N 12.028 -8.679  21.736 3.690  -0.177 4.805   HAB PMY 94  
PMY HAC HAC H 0 1 N N N 10.309 -8.484  21.431 5.407  0.066  5.204   HAC PMY 95  
PMY HNH HNH H 0 1 N N N 14.186 -12.764 21.495 0.198  -0.198 7.691   HNH PMY 96  
PMY H13 H13 H 0 1 N N N 16.319 -10.756 20.866 -0.309 -0.956 4.903   H13 PMY 97  
PMY H14 H14 H 0 1 N N N 17.854 -12.514 20.790 -1.118 -2.709 7.267   H14 PMY 98  
PMY HO1 HO1 H 0 1 N N N 17.765 -12.719 23.083 -1.531 -2.953 4.460   HO1 PMY 99  
PMY H28 H28 H 0 1 N N N 18.272 -15.020 20.618 0.889  -4.192 7.922   H28 PMY 100 
PMY H29 H29 H 0 1 N N N 14.689 -16.523 22.203 2.928  -4.332 4.197   H29 PMY 101 
PMY HNI HNI H 0 1 N N N 16.998 -17.142 21.178 2.944  -5.102 6.636   HNI PMY 102 
PMY HNK HNK H 0 1 N N N 14.555 -13.337 19.023 -2.971 -1.366 4.823   HNK PMY 103 
PMY H31 H31 H 0 1 N N N 16.586 -13.975 17.162 -4.032 1.077  6.051   H31 PMY 104 
PMY HBA HBA H 0 1 N N N 15.261 -12.880 15.144 -5.354 -1.640 6.464   HBA PMY 105 
PMY HBB HBB H 0 1 N N N 15.908 -11.650 16.216 -4.437 -0.763 7.712   HBB PMY 106 
PMY HBC HBC H 0 1 N N N 14.207 -12.080 16.309 -5.942 -0.070 7.063   HBC PMY 107 
PMY H33 H33 H 0 1 N N N 13.598 -14.440 17.205 -5.378 -0.909 4.168   H33 PMY 108 
PMY HO2 HO2 H 0 1 N N N 14.074 -16.134 15.837 -5.931 1.791  4.881   HO2 PMY 109 
PMY H34 H34 H 0 1 N N N 15.063 -15.392 19.091 -3.334 0.100  3.175   H34 PMY 110 
PMY HCA HCA H 0 1 N N N 15.837 -17.269 16.665 -4.726 2.755  3.746   HCA PMY 111 
PMY HCB HCB H 0 1 N N N 16.364 -17.611 18.286 -3.325 2.131  4.650   HCB PMY 112 
PMY HCC HCC H 0 1 N N N 17.020 -16.221 17.401 -3.163 2.532  2.923   HCC PMY 113 
PMY HNL HNL H 0 1 N N N 13.945 -16.858 20.233 -3.577 1.549  0.915   HNL PMY 114 
PMY H37 H37 H 0 1 N N N 12.393 -19.038 19.291 -5.968 0.391  -0.331  H37 PMY 115 
PMY H38 H38 H 0 1 N N N 11.463 -18.745 21.741 -6.610 2.553  -1.362  H38 PMY 116 
PMY HO3 HO3 H 0 1 N N N 11.860 -16.780 21.904 -4.617 3.585  0.390   HO3 PMY 117 
PMY HDA HDA H 0 1 N N N 13.420 -20.371 20.922 -7.523 3.617  0.682   HDA PMY 118 
PMY HDB HDB H 0 1 N N N 13.687 -19.837 22.570 -7.681 1.846  0.759   HDB PMY 119 
PMY HDC HDC H 0 1 N N N 14.559 -19.075 21.230 -6.397 2.666  1.680   HDC PMY 120 
PMY HNM HNM H 0 1 N N N 11.281 -15.581 19.618 -5.784 1.157  -2.908  HNM PMY 121 
PMY H1E H1E H 0 1 N N N 9.063  -14.869 19.739 -3.218 1.779  -3.911  H1E PMY 122 
PMY H1X H1X H 0 1 N N N 8.541  -16.526 19.857 -3.376 0.008  -3.834  H1X PMY 123 
PMY H2E H2E H 0 1 N N N 7.784  -15.732 17.762 -5.440 0.132  -5.203  H2E PMY 124 
PMY H2X H2X H 0 1 N N N 9.090  -16.882 17.470 -5.282 1.903  -5.280  H2X PMY 125 
PMY H44 H44 H 0 1 N N N 11.587 -12.642 15.214 -1.488 1.287  -9.257  H44 PMY 126 
PMY H47 H47 H 0 1 N N N 9.078  -8.226  18.491 -1.412 -4.934 -9.782  H47 PMY 127 
PMY HNP HNP H 0 1 N N N 10.300 -6.708  17.870 0.242  -0.985 -11.584 HNP PMY 128 
PMY H6E H6E H 0 1 N N N 10.875 -4.772  16.705 2.222  -2.627 -12.751 H6E PMY 129 
PMY H6X H6X H 0 1 N N N 11.879 -5.677  15.596 0.832  -2.550 -13.860 H6X PMY 130 
PMY H7E H7E H 0 1 N N N 12.365 -5.368  18.561 0.954  -0.074 -13.842 H7E PMY 131 
PMY H7X H7X H 0 1 N N N 13.032 -4.203  17.462 2.344  -0.150 -12.733 H7X PMY 132 
PMY H8E H8E H 0 1 N N N 13.545 -7.207  17.148 3.628  -1.424 -14.430 H8E PMY 133 
PMY H8X H8X H 0 1 N N N 14.847 -6.227  17.947 2.238  -1.347 -15.539 H8X PMY 134 
PMY HNQ HNQ H 0 1 N N N 13.879 -6.206  15.139 2.392  0.953  -15.563 HNQ PMY 135 
PMY HEA HEA H 0 1 N N N 17.423 -6.330  15.335 2.784  1.188  -17.759 HEA PMY 136 
PMY HEB HEB H 0 1 N N N 17.209 -5.548  16.900 3.953  0.055  -18.479 HEB PMY 137 
PMY HEC HEC H 0 1 N N N 17.797 -4.636  15.521 2.547  -0.567 -17.583 HEC PMY 138 
PMY H54 H54 H 0 1 N N N 15.378 -4.105  15.969 4.608  -0.708 -16.212 H54 PMY 139 
PMY H57 H57 H 0 1 N N N 15.375 -6.961  13.530 6.633  0.105  -17.276 H57 PMY 140 
PMY H58 H58 H 0 1 N N N 15.285 -6.694  11.065 8.308  1.906  -17.388 H58 PMY 141 
PMY H59 H59 H 0 1 N N N 15.406 -4.510  10.067 7.745  4.163  -16.582 H59 PMY 142 
PMY H60 H60 H 0 1 N N N 15.620 -2.530  11.427 5.506  4.620  -15.665 H60 PMY 143 
PMY H61 H61 H 0 1 N N N 15.716 -2.670  13.855 3.829  2.820  -15.558 H61 PMY 144 
# 
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 
PMY NA  C1  SING N N 1   
PMY NA  HA1 SING N N 2   
PMY NA  HA2 SING N N 3   
PMY C1  O1  DOUB N N 4   
PMY C1  C2  SING N N 5   
PMY C2  NB  SING N N 6   
PMY C2  C3  SING N N 7   
PMY C2  H2  SING N N 8   
PMY NB  HB1 SING N N 9   
PMY NB  HB2 SING N N 10  
PMY C3  NC  SING N N 11  
PMY C3  H3E SING N N 12  
PMY C3  H3X SING N N 13  
PMY NC  C6  SING N N 14  
PMY NC  HNC SING N N 15  
PMY ND  C4  SING N N 16  
PMY ND  HD1 SING N N 17  
PMY ND  HD2 SING N N 18  
PMY C4  O4  DOUB N N 19  
PMY C4  C5  SING N N 20  
PMY C5  C6  SING N N 21  
PMY C5  H5E SING N N 22  
PMY C5  H5X SING N N 23  
PMY C6  C7  SING N N 24  
PMY C6  H6  SING N N 25  
PMY C7  NE  DOUB Y N 26  
PMY C7  NG  SING Y N 27  
PMY NE  C8  SING Y N 28  
PMY C8  C9  DOUB Y N 29  
PMY C8  NF  SING N N 30  
PMY NG  C10 DOUB Y N 31  
PMY C10 C9  SING Y N 32  
PMY C10 C12 SING N N 33  
PMY C9  CA  SING N N 34  
PMY NF  HF1 SING N N 35  
PMY NF  HF2 SING N N 36  
PMY CA  HAA SING N N 37  
PMY CA  HAB SING N N 38  
PMY CA  HAC SING N N 39  
PMY C12 O12 DOUB N N 40  
PMY C12 NH  SING N N 41  
PMY NH  C13 SING N N 42  
PMY NH  HNH SING N N 43  
PMY C13 C14 SING N N 44  
PMY C13 C30 SING N N 45  
PMY C13 H13 SING N N 46  
PMY C14 OH1 SING N N 47  
PMY C14 C27 SING N N 48  
PMY C14 H14 SING N N 49  
PMY OH1 HO1 SING N N 50  
PMY C27 NJ  SING Y N 51  
PMY C27 C28 DOUB Y N 52  
PMY NJ  C29 DOUB Y N 53  
PMY C28 NI  SING Y N 54  
PMY C28 H28 SING N N 55  
PMY C29 NI  SING Y N 56  
PMY C29 H29 SING N N 57  
PMY NI  HNI SING N N 58  
PMY C30 O30 DOUB N N 59  
PMY C30 NK  SING N N 60  
PMY NK  C31 SING N N 61  
PMY NK  HNK SING N N 62  
PMY C31 CB  SING N N 63  
PMY C31 C33 SING N N 64  
PMY C31 H31 SING N N 65  
PMY CB  HBA SING N N 66  
PMY CB  HBB SING N N 67  
PMY CB  HBC SING N N 68  
PMY C33 OH2 SING N N 69  
PMY C33 C34 SING N N 70  
PMY C33 H33 SING N N 71  
PMY OH2 HO2 SING N N 72  
PMY C34 CC  SING N N 73  
PMY C34 C36 SING N N 74  
PMY C34 H34 SING N N 75  
PMY CC  HCA SING N N 76  
PMY CC  HCB SING N N 77  
PMY CC  HCC SING N N 78  
PMY C36 O36 DOUB N N 79  
PMY C36 NL  SING N N 80  
PMY NL  C37 SING N N 81  
PMY NL  HNL SING N N 82  
PMY C37 C38 SING N N 83  
PMY C37 C40 SING N N 84  
PMY C37 H37 SING N N 85  
PMY C38 OH3 SING N N 86  
PMY C38 CD  SING N N 87  
PMY C38 H38 SING N N 88  
PMY OH3 HO3 SING N N 89  
PMY CD  HDA SING N N 90  
PMY CD  HDB SING N N 91  
PMY CD  HDC SING N N 92  
PMY C40 O40 DOUB N N 93  
PMY C40 NM  SING N N 94  
PMY NM  C41 SING N N 95  
PMY NM  HNM SING N N 96  
PMY C41 C42 SING N N 97  
PMY C41 H1E SING N N 98  
PMY C41 H1X SING N N 99  
PMY C42 C43 SING N N 100 
PMY C42 H2E SING N N 101 
PMY C42 H2X SING N N 102 
PMY C43 S43 SING Y N 103 
PMY C43 NN  DOUB Y N 104 
PMY S43 C44 SING Y N 105 
PMY C44 C45 DOUB Y N 106 
PMY C44 H44 SING N N 107 
PMY NN  C45 SING Y N 108 
PMY C45 C46 SING N N 109 
PMY C46 S46 SING Y N 110 
PMY C46 NO  DOUB Y N 111 
PMY S46 C47 SING Y N 112 
PMY C47 C48 DOUB Y N 113 
PMY C47 H47 SING N N 114 
PMY NO  C48 SING Y N 115 
PMY C48 C49 SING N N 116 
PMY C49 O49 DOUB N N 117 
PMY C49 NP  SING N N 118 
PMY NP  C51 SING N N 119 
PMY NP  HNP SING N N 120 
PMY C51 C52 SING N N 121 
PMY C51 H6E SING N N 122 
PMY C51 H6X SING N N 123 
PMY C52 C53 SING N N 124 
PMY C52 H7E SING N N 125 
PMY C52 H7X SING N N 126 
PMY C53 NQ  SING N N 127 
PMY C53 H8E SING N N 128 
PMY C53 H8X SING N N 129 
PMY NQ  C54 SING N N 130 
PMY NQ  HNQ SING N N 131 
PMY CE  C54 SING N N 132 
PMY CE  HEA SING N N 133 
PMY CE  HEB SING N N 134 
PMY CE  HEC SING N N 135 
PMY C54 C56 SING N N 136 
PMY C54 H54 SING N N 137 
PMY C56 C57 DOUB Y N 138 
PMY C56 C61 SING Y N 139 
PMY C57 C58 SING Y N 140 
PMY C57 H57 SING N N 141 
PMY C58 C59 DOUB Y N 142 
PMY C58 H58 SING N N 143 
PMY C59 C60 SING Y N 144 
PMY C59 H59 SING N N 145 
PMY C60 C61 DOUB Y N 146 
PMY C60 H60 SING N N 147 
PMY C61 H61 SING N N 148 
# 
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 
PMY 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)c4nc(C(=O)NCCCNC(c3ccccc3)C)cs4)C(O)C)C)C(O)c5ncnc5)C)CC(=O)N 
PMY InChI            InChI                1.02b 
;InChI=1/C48H67N17O10S2/c1-22-35(62-42(65-40(22)51)29(16-33(50)67)57-17-28(49)41(52)70)46(74)64-37(39(69)30-18-53-21-58-30)47(75)59-25(4)38(68)23(2)43(71)63-36(26(5)66)45(73)56-15-12-34-60-32(20-76-34)48-61-31(19-77-48)44(72)55-14-9-13-54-24(3)27-10-7-6-8-11-27/h6-8,10-11,18-21,23-26,28-29,36-39,54,57,66,68-69H,9,12-17,49H2,1-5H3,(H2,50,67)(H2,52,70)(H,53,58)(H,55,72)(H,56,73)(H,59,75)(H,63,71)(H,64,74)(H2,51,62,65)/t23-,24-,25+,26+,28-,29-,36-,37-,38-,39-/m0/s1/f/h53,55-56,59,63-64H,50-52H2
;
PMY InChIKey         InChI                1.02b RTKDONJKKYUNIT-YAGXVHQODI 
PMY 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)c2c[nH]cn2)C(=O)NCCc3scc(n3)c4scc(n4)C(=O)NCCCN[C@@H](C)c5ccccc5 
PMY 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)c2c[nH]cn2)C(=O)NCCc3scc(n3)c4scc(n4)C(=O)NCCCN[CH](C)c5ccccc5 
PMY 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(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc3nc(cs3)c4nc(cs4)C(=O)NCCCN[C@@H](C)c5ccccc5)O 
PMY 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)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc3nc(cs3)c4nc(cs4)C(=O)NCCCNC(C)c5ccccc5)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 
PMY "SYSTEMATIC NAME" ACDLabs              10.04 
;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}-9-hydroxy-5-[(1R)-1-hydroxyethyl]-13-[(R)-hydroxy(1H-imidazol-4-yl)methyl]-8,10-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazapentadec-1-yl}-N-(3-{[(1S)-1-phenylethyl]amino}propyl)-2,4'-bi-1,3-thiazole-4-carboxamide (non-preferred name)
;
PMY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-N-[(1R,2S)-1-hydroxy-3-[[(2R,3S,4S)-3-hydroxy-5-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[4-[4-[3-[[(1S)-1-phenylethyl]amino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]butan-2-yl]amino]-4-methyl-5-oxo-pentan-2-yl]amino]-1-(1H-imidazol-4-yl)-3-oxo-propan-2-yl]-5-methyl-pyrimidine-4-carboxamide
;
# 
