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 2020-06-17 _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 Y 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 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" PMY InChI InChI 1.03 "InChI=1S/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" PMY InChIKey InChI 1.03 RTKDONJKKYUNIT-HJVYYLMSSA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PMY "Create component" 1999-07-16 RCSB PMY "Modify aromatic_flag" 2011-06-04 RCSB PMY "Modify descriptor" 2011-06-04 RCSB PMY "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PMY _pdbx_chem_comp_synonyms.name "AGLYCON OF (S)-N1-[3-[(1-PHENYLETHYL)AMINO]-PROPYL]BLEOMYCINAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##