data_BLM # _chem_comp.id BLM _chem_comp.name "BLEOMYCIN A2" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C55 H85 N17 O21 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-12-01 _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 1416.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BLM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1EWJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 BLM NA NA N 0 1 N N N 18.979 74.267 10.976 -4.700 9.460 2.362 NA BLM 1 BLM C2 C2 C 0 1 N N S 21.240 74.322 12.006 -4.141 7.109 2.395 C2 BLM 2 BLM C1 C1 C 0 1 N N N 20.343 74.314 10.783 -4.752 8.283 1.645 C1 BLM 3 BLM O1 O1 O 0 1 N N N 20.750 74.268 9.645 -5.277 8.188 0.538 O1 BLM 4 BLM NC NC N 0 1 N N N 21.222 71.905 11.462 -2.643 6.603 0.526 NC BLM 5 BLM C3 C3 C 0 1 N N N 21.758 72.917 12.367 -3.651 6.043 1.417 C3 BLM 6 BLM NB NB N 0 1 N N N 20.526 74.840 13.232 -5.152 6.598 3.287 NB BLM 7 BLM ND ND N 0 1 N N N 23.785 67.897 12.947 0.171 5.899 -3.388 ND BLM 8 BLM C5 C5 C 0 1 N N N 22.532 69.918 12.256 -1.222 6.253 -1.456 C5 BLM 9 BLM C4 C4 C 0 1 N N N 22.755 68.442 12.259 -0.748 5.307 -2.547 C4 BLM 10 BLM O4 O4 O 0 1 N N N 21.953 67.662 11.613 -1.128 4.146 -2.666 O4 BLM 11 BLM C8 C8 C 0 1 Y N N 19.750 70.033 15.393 0.044 3.544 1.550 C8 BLM 12 BLM C9 C9 C 0 1 Y N N 18.255 70.106 15.108 -0.526 2.289 1.472 C9 BLM 13 BLM C10 C10 C 0 1 Y N N 17.842 70.306 13.893 -1.667 2.230 0.726 C10 BLM 14 BLM NG NG N 0 1 Y N N 18.870 70.437 12.814 -2.246 3.255 0.093 NG BLM 15 BLM C7 C7 C 0 1 Y N N 20.202 70.360 13.110 -1.596 4.424 0.245 C7 BLM 16 BLM NE NE N 0 1 Y N N 20.624 70.184 14.239 -0.466 4.637 0.946 NE BLM 17 BLM C6 C6 C 0 1 N N S 21.157 70.518 11.903 -2.190 5.610 -0.437 C6 BLM 18 BLM NF NF N 0 1 N N N 20.256 69.843 16.618 1.233 3.696 2.305 NF BLM 19 BLM CA CA C 0 1 N N N 17.301 69.973 16.281 0.060 1.100 2.150 CA BLM 20 BLM C12 C12 C 0 1 N N N 16.531 70.439 13.325 -2.387 0.942 0.557 C12 BLM 21 BLM O12 O12 O 0 1 N N N 15.526 70.296 14.031 -2.350 0.111 1.461 O12 BLM 22 BLM NH NH N 0 1 N N N 16.504 70.682 11.967 -3.061 0.820 -0.625 NH BLM 23 BLM C13 C13 C 0 1 N N S 15.287 70.858 11.204 -3.851 -0.396 -0.934 C13 BLM 24 BLM C30 C30 C 0 1 N N N 14.794 69.543 10.637 -3.747 -0.590 -2.440 C30 BLM 25 BLM O30 O30 O 0 1 N N N 13.600 69.375 10.388 -3.701 0.352 -3.229 O30 BLM 26 BLM C14 C14 C 0 1 N N R 15.495 71.884 10.077 -5.295 -0.221 -0.438 C14 BLM 27 BLM C27 C27 C 0 1 Y N N 16.759 71.659 9.264 -6.142 -1.455 -0.671 C27 BLM 28 BLM OH1 OH1 O 0 1 N N N 15.528 73.163 10.674 -5.904 0.920 -1.042 OH1 BLM 29 BLM NJ NJ N 0 1 Y N N 17.936 71.370 9.796 -6.304 -1.909 -1.933 NJ BLM 30 BLM C28 C28 C 0 1 Y N N 16.875 71.839 7.918 -6.780 -2.185 0.266 C28 BLM 31 BLM C29 C29 C 0 1 Y N N 18.786 71.374 8.792 -7.073 -2.963 -1.775 C29 BLM 32 BLM NI NI N 0 1 Y N N 18.146 71.655 7.669 -7.388 -3.169 -0.461 NI BLM 33 BLM NK NK N 0 1 N N N 15.712 68.594 10.424 -3.695 -1.929 -2.798 NK BLM 34 BLM C34 C34 C 0 1 N N S 16.733 67.953 7.704 -1.359 -3.675 -3.732 C34 BLM 35 BLM C36 C36 C 0 1 N N N 17.803 67.355 6.800 -0.671 -5.029 -3.939 C36 BLM 36 BLM O36 O36 O 0 1 N N N 17.531 66.886 5.690 0.380 -5.112 -4.575 O36 BLM 37 BLM OH2 OH2 O 0 1 N N N 15.599 65.910 7.995 -2.765 -4.105 -5.656 OH2 BLM 38 BLM C31 C31 C 0 1 N N R 15.359 67.287 9.885 -3.576 -2.372 -4.169 C31 BLM 39 BLM CB CB C 0 1 N N N 15.435 66.268 11.013 -4.966 -2.464 -4.796 CB BLM 40 BLM C33 C33 C 0 1 N N S 16.313 66.891 8.745 -2.803 -3.704 -4.282 C33 BLM 41 BLM CC CC C 0 1 N N N 15.559 68.428 6.852 -0.501 -2.555 -4.322 CC BLM 42 BLM NL NL N 0 1 N N N 19.053 67.355 7.283 -1.323 -6.097 -3.348 NL BLM 43 BLM C37 C37 C 0 1 N N S 20.166 66.778 6.545 -0.831 -7.454 -3.415 C37 BLM 44 BLM C40 C40 C 0 1 N N N 20.161 65.262 6.735 -1.348 -8.069 -4.712 C40 BLM 45 BLM O40 O40 O 0 1 N N N 19.968 64.774 7.850 -2.453 -7.809 -5.183 O40 BLM 46 BLM C38 C38 C 0 1 N N R 21.492 67.372 7.039 -1.232 -8.293 -2.193 C38 BLM 47 BLM OH3 OH3 O 0 1 N N N 21.181 68.619 7.651 -2.651 -8.419 -2.111 OH3 BLM 48 BLM CD CD C 0 1 N N N 22.476 67.571 5.893 -0.743 -7.680 -0.886 CD BLM 49 BLM NM NM N 0 1 N N N 20.319 64.486 5.654 -0.451 -8.978 -5.255 NM BLM 50 BLM C42 C42 C 0 1 N N N 21.716 62.442 5.852 -0.716 -11.236 -6.224 C42 BLM 51 BLM C49 C49 C 0 1 N N N 22.902 54.059 4.954 -4.686 -13.381 0.940 C49 BLM 52 BLM O49 O49 O 0 1 N N N 23.178 53.328 4.009 -4.510 -13.453 2.179 O49 BLM 53 BLM C43 C43 C 0 1 Y N N 21.770 61.011 6.287 -1.751 -11.690 -5.224 C43 BLM 54 BLM C41 C41 C 0 1 N N N 20.306 63.027 5.739 -0.734 -9.727 -6.456 C41 BLM 55 BLM S43 S43 S 0 1 Y N N 21.567 60.454 7.916 -3.295 -12.113 -5.800 S43 BLM 56 BLM C44 C44 C 0 1 Y N N 21.838 58.852 7.428 -3.749 -12.457 -4.182 C44 BLM 57 BLM C45 C45 C 0 1 Y N N 22.075 58.831 6.050 -2.681 -12.217 -3.342 C45 BLM 58 BLM NN NN N 0 1 Y N N 22.024 60.083 5.445 -1.523 -11.773 -3.949 NN BLM 59 BLM C47 C47 C 0 1 Y N N 23.055 56.131 3.549 -2.376 -12.586 0.494 C47 BLM 60 BLM C48 C48 C 0 1 Y N N 22.835 55.557 4.761 -3.638 -12.939 0.064 C48 BLM 61 BLM NO NO N 0 1 Y N N 22.466 56.444 5.748 -3.861 -12.844 -1.296 NO BLM 62 BLM C46 C46 C 0 1 Y N N 22.392 57.659 5.318 -2.761 -12.420 -1.884 C46 BLM 63 BLM S46 S46 S 0 1 Y N N 22.778 57.844 3.625 -1.420 -12.117 -0.851 S46 BLM 64 BLM NP NP N 0 1 N N N 22.656 53.655 6.195 -5.927 -13.709 0.361 NP BLM 65 BLM C50 C50 C 0 1 N N N 22.661 52.252 6.506 -7.083 -14.147 1.111 C50 BLM 66 BLM C51 C51 C 0 1 N N N 23.635 51.907 7.595 -7.968 -12.986 1.551 C51 BLM 67 BLM C52 C52 C 0 1 N N N 23.730 50.387 7.762 -8.483 -12.168 0.374 C52 BLM 68 BLM S53 S53 S 0 1 N N N 22.463 49.785 8.886 -9.481 -10.818 0.921 S53 BLM 69 BLM C55 C55 C 0 1 N N N 23.295 49.432 10.411 -8.433 -9.797 1.910 C55 BLM 70 BLM C54 C54 C 0 1 N N N 21.985 48.178 8.310 -9.871 -9.876 -0.521 C54 BLM 71 BLM O59 O59 O 0 1 N N N 13.504 77.163 9.598 -6.291 4.999 1.039 O59 BLM 72 BLM O58 O58 O 0 1 N N N 16.745 75.899 10.616 -8.123 2.682 -1.093 O58 BLM 73 BLM C61 C61 C 0 1 N N N 13.960 75.451 7.240 -5.975 2.735 2.797 C61 BLM 74 BLM O61 O61 O 0 1 N N N 14.661 74.777 6.233 -5.324 1.563 3.252 O61 BLM 75 BLM O56 O56 O 0 1 N N N 15.162 74.761 12.741 -5.967 3.085 -2.826 O56 BLM 76 BLM C60 C60 C 0 1 N N S 14.686 75.287 8.576 -6.282 2.575 1.312 C60 BLM 77 BLM O62 O62 O 0 1 N N N 14.011 74.241 9.292 -5.034 2.343 0.643 O62 BLM 78 BLM C63 C63 C 0 1 N N R 14.347 73.947 10.661 -5.169 2.109 -0.762 C63 BLM 79 BLM C57 C57 C 0 1 N N S 14.576 75.213 11.520 -5.816 3.323 -1.432 C57 BLM 80 BLM C58 C58 C 0 1 N N S 15.400 76.305 10.772 -7.159 3.689 -0.790 C58 BLM 81 BLM C59 C59 C 0 1 N N S 14.783 76.587 9.393 -7.005 3.804 0.730 C59 BLM 82 BLM C69 C69 C 0 1 N N S 16.436 75.505 14.652 -6.697 4.199 -4.840 C69 BLM 83 BLM C68 C68 C 0 1 N N S 16.428 74.219 15.494 -6.107 3.200 -5.836 C68 BLM 84 BLM C67 C67 C 0 1 N N R 15.123 74.093 16.312 -4.632 3.506 -6.104 C67 BLM 85 BLM C65 C65 C 0 1 N N R 13.864 74.284 15.446 -3.869 3.620 -4.778 C65 BLM 86 BLM O64 O64 O 0 1 N N N 13.959 75.427 14.599 -4.479 4.581 -3.912 O64 BLM 87 BLM C64 C64 C 0 1 N N R 15.137 75.655 13.834 -5.840 4.286 -3.578 C64 BLM 88 BLM O68 O68 O 0 1 N N N 17.496 74.056 16.407 -6.855 3.263 -7.048 O68 BLM 89 BLM O67 O67 O 0 1 N N N 15.073 72.807 16.897 -4.059 2.454 -6.876 O67 BLM 90 BLM O69 O69 O 0 1 N N N 16.570 76.632 15.490 -6.742 5.502 -5.425 O69 BLM 91 BLM NQ NQ N 0 1 N N N 19.581 73.722 17.157 -8.902 3.680 -7.893 NQ BLM 92 BLM C70 C70 C 0 1 N N N 18.724 73.659 16.089 -8.191 2.991 -6.942 C70 BLM 93 BLM O70 O70 O 0 1 N N N 19.122 73.268 15.027 -8.692 2.237 -6.115 O70 BLM 94 BLM O66 O66 O 0 1 N N N 11.516 74.777 15.583 -1.785 4.155 -3.740 O66 BLM 95 BLM C66 C66 C 0 1 N N N 12.654 74.532 16.356 -2.425 4.059 -4.999 C66 BLM 96 BLM HA2 HA2 H 0 1 N N N 18.635 74.305 11.935 -4.277 9.518 3.283 HA2 BLM 97 BLM HA1 HA1 H 0 1 N N N 18.375 74.261 10.153 -5.084 10.319 1.982 HA1 BLM 98 BLM H2 H2 H 0 1 N N N 22.087 74.990 11.726 -3.319 7.468 3.025 H2 BLM 99 BLM HNC HNC H 0 1 N N N 21.739 71.944 10.583 -3.043 7.398 0.026 HNC BLM 100 BLM H3E H3E H 0 1 N N N 22.872 72.887 12.399 -3.210 5.197 1.955 H3E BLM 101 BLM H3X H3X H 0 1 N N N 21.548 72.665 13.432 -4.480 5.648 0.820 H3X BLM 102 BLM HB1 HB1 H 0 1 N N N 21.129 74.845 14.054 -5.830 7.233 3.671 HB1 BLM 103 BLM HB2 HB2 H 0 1 N N N 19.667 74.318 13.407 -5.044 5.673 3.668 HB2 BLM 104 BLM HD2 HD2 H 0 1 N N N 24.418 68.512 13.457 0.475 6.860 -3.269 HD2 BLM 105 BLM HD1 HD1 H 0 1 N N N 23.937 66.888 12.949 0.577 5.385 -4.162 HD1 BLM 106 BLM H5E H5E H 0 1 N N N 22.835 70.314 13.253 -1.690 7.120 -1.938 H5E BLM 107 BLM H5X H5X H 0 1 N N N 23.292 70.380 11.584 -0.327 6.611 -0.930 H5X BLM 108 BLM H6 H6 H 0 1 N N N 20.761 69.948 11.029 -3.108 5.319 -0.979 H6 BLM 109 BLM HF2 HF2 H 0 1 N N N 21.256 69.794 16.808 1.555 4.616 2.515 HF2 BLM 110 BLM HF1 HF1 H 0 1 N N N 19.833 68.993 16.992 1.768 2.886 2.528 HF1 BLM 111 BLM HAA HAA H 0 1 N N N 16.207 70.026 16.072 1.095 1.304 2.456 HAA BLM 112 BLM HAB HAB H 0 1 N N N 17.523 69.027 16.828 -0.516 0.823 3.043 HAB BLM 113 BLM HAC HAC H 0 1 N N N 17.563 70.732 17.054 0.061 0.222 1.490 HAC BLM 114 BLM HNH HNH H 0 1 N N N 17.415 70.733 11.511 -3.118 1.547 -1.307 HNH BLM 115 BLM H13 H13 H 0 1 N N N 14.506 71.245 11.899 -3.363 -1.230 -0.415 H13 BLM 116 BLM H14 H14 H 0 1 N N N 14.654 71.777 9.352 -5.289 -0.018 0.642 H14 BLM 117 BLM H28 H28 H 0 1 N N N 16.095 72.084 7.177 -6.874 -2.123 1.340 H28 BLM 118 BLM H29 H29 H 0 1 N N N 19.867 71.173 8.878 -7.433 -3.611 -2.561 H29 BLM 119 BLM HNI HNI H 0 1 N N N 18.571 71.720 6.744 -7.965 -3.915 -0.094 HNI BLM 120 BLM HNK HNK H 0 1 N N N 16.665 68.862 10.668 -3.699 -2.641 -2.075 HNK BLM 121 BLM H34 H34 H 0 1 N N N 17.123 68.839 8.255 -1.395 -3.534 -2.643 H34 BLM 122 BLM HO2 HO2 H 0 1 N N N 15.340 65.257 8.635 -2.055 -4.759 -5.726 HO2 BLM 123 BLM H31 H31 H 0 1 N N N 14.326 67.321 9.466 -3.020 -1.588 -4.695 H31 BLM 124 BLM HBA HBA H 0 1 N N N 15.164 65.267 10.600 -5.609 -3.167 -4.255 HBA BLM 125 BLM HBB HBB H 0 1 N N N 16.425 66.267 11.525 -5.464 -1.488 -4.772 HBB BLM 126 BLM HBC HBC H 0 1 N N N 14.810 66.552 11.891 -4.904 -2.785 -5.840 HBC BLM 127 BLM H33 H33 H 0 1 N N N 17.261 66.604 9.256 -3.381 -4.476 -3.760 H33 BLM 128 BLM HCB HCB H 0 1 N N N 14.775 68.865 7.513 -0.561 -2.531 -5.415 HCB BLM 129 BLM HCC HCC H 0 1 N N N 15.877 69.134 6.050 0.552 -2.684 -4.050 HCC BLM 130 BLM HCA HCA H 0 1 N N N 15.156 67.618 6.199 -0.819 -1.577 -3.947 HCA BLM 131 BLM HNL HNL H 0 1 N N N 19.155 67.788 8.200 -2.172 -5.936 -2.816 HNL BLM 132 BLM H37 H37 H 0 1 N N N 20.057 67.015 5.460 0.262 -7.385 -3.478 H37 BLM 133 BLM H38 H38 H 0 1 N N N 21.981 66.677 7.761 -0.821 -9.306 -2.275 H38 BLM 134 BLM HO3 HO3 H 0 1 N N N 22.001 68.986 7.956 -3.018 -7.839 -2.796 HO3 BLM 135 BLM HDB HDB H 0 1 N N N 23.439 68.002 6.251 -1.203 -6.703 -0.706 HDB BLM 136 BLM HDC HDC H 0 1 N N N 22.638 66.624 5.326 0.345 -7.565 -0.884 HDC BLM 137 BLM HDA HDA H 0 1 N N N 22.032 68.187 5.076 -1.026 -8.317 -0.041 HDA BLM 138 BLM HNM HNM H 0 1 N N N 20.447 64.997 4.780 0.440 -9.122 -4.789 HNM BLM 139 BLM H2E H2E H 0 1 N N N 22.343 63.073 6.523 -0.902 -11.751 -7.175 H2E BLM 140 BLM H2X H2X H 0 1 N N N 22.266 62.574 4.891 0.281 -11.556 -5.897 H2X BLM 141 BLM H1E H1E H 0 1 N N N 19.656 62.677 6.574 0.033 -9.453 -7.188 H1E BLM 142 BLM H1X H1X H 0 1 N N N 19.750 62.578 4.882 -1.704 -9.388 -6.836 H1X BLM 143 BLM H44 H44 H 0 1 N N N 21.858 57.891 7.969 -4.743 -12.804 -3.940 H44 BLM 144 BLM H47 H47 H 0 1 N N N 23.361 55.429 2.755 -1.977 -12.580 1.498 H47 BLM 145 BLM HNP HNP H 0 1 N N N 22.471 54.389 6.878 -6.048 -13.576 -0.637 HNP BLM 146 BLM H501 1H50 H 0 0 N N N 21.635 51.893 6.756 -6.726 -14.718 1.973 H501 BLM 147 BLM H502 2H50 H 0 0 N N N 22.847 51.639 5.593 -7.647 -14.823 0.461 H502 BLM 148 BLM H511 1H51 H 0 0 N N N 24.634 52.369 7.420 -7.390 -12.335 2.218 H511 BLM 149 BLM H512 2H51 H 0 0 N N N 23.383 52.415 8.554 -8.815 -13.363 2.138 H512 BLM 150 BLM H521 1H52 H 0 0 N N N 23.692 49.861 6.779 -7.659 -11.740 -0.203 H521 BLM 151 BLM H522 2H52 H 0 0 N N N 24.749 50.070 8.083 -9.108 -12.769 -0.293 H522 BLM 152 BLM H53 H53 H 0 1 N N N 21.476 50.626 8.984 -10.580 -11.224 1.584 H53 BLM 153 BLM H551 1H55 H 0 0 N N N 22.509 49.058 11.108 -8.787 -9.837 2.941 H551 BLM 154 BLM H552 2H55 H 0 0 N N N 24.157 48.734 10.297 -7.414 -10.180 1.840 H552 BLM 155 BLM H553 3H55 H 0 0 N N N 23.873 50.296 10.813 -8.486 -8.777 1.527 H553 BLM 156 BLM H541 1H54 H 0 0 N N N 21.199 47.804 9.007 -10.632 -9.140 -0.256 H541 BLM 157 BLM H542 2H54 H 0 0 N N N 21.663 48.172 7.242 -8.962 -9.380 -0.864 H542 BLM 158 BLM H543 3H54 H 0 0 N N N 22.845 47.476 8.202 -10.248 -10.557 -1.286 H543 BLM 159 BLM HO59 HO59 H 0 0 N N N 13.563 77.965 10.102 -6.952 5.646 1.332 HO59 BLM 160 BLM HO58 HO58 H 0 0 N N N 17.247 76.564 10.160 -7.781 1.854 -0.723 HO58 BLM 161 BLM H611 1H61 H 0 0 N N N 13.787 76.522 6.985 -6.902 2.872 3.356 H611 BLM 162 BLM H612 2H61 H 0 0 N N N 12.895 75.125 7.299 -5.322 3.594 2.953 H612 BLM 163 BLM HO61 HO61 H 0 0 N N N 14.210 74.878 5.403 -5.187 1.666 4.210 HO61 BLM 164 BLM H60 H60 H 0 1 N N N 15.751 75.016 8.387 -6.908 1.683 1.196 H60 BLM 165 BLM H63 H63 H 0 1 N N N 13.481 73.403 11.107 -4.166 1.954 -1.172 H63 BLM 166 BLM H57 H57 H 0 1 N N N 13.617 75.739 11.737 -5.141 4.180 -1.317 H57 BLM 167 BLM H58 H58 H 0 1 N N N 15.375 77.236 11.383 -7.526 4.627 -1.223 H58 BLM 168 BLM H59 H59 H 0 1 N N N 15.422 77.292 8.813 -7.992 3.886 1.199 H59 BLM 169 BLM H69 H69 H 0 1 N N N 17.299 75.436 13.950 -7.727 3.915 -4.600 H69 BLM 170 BLM H68 H68 H 0 1 N N N 16.532 73.426 14.717 -6.210 2.177 -5.456 H68 BLM 171 BLM H67 H67 H 0 1 N N N 15.132 74.896 17.085 -4.543 4.429 -6.688 H67 BLM 172 BLM H65 H65 H 0 1 N N N 13.759 73.361 14.828 -3.835 2.647 -4.271 H65 BLM 173 BLM H64 H64 H 0 1 N N N 15.098 76.713 13.484 -6.189 5.109 -2.946 H64 BLM 174 BLM HO67 HO67 H 0 0 N N N 14.270 72.729 17.399 -3.994 2.785 -7.786 HO67 BLM 175 BLM HO69 HO69 H 0 0 N N N 16.574 77.426 14.969 -7.114 6.090 -4.751 HO69 BLM 176 BLM HNQ1 1HNQ H 0 0 N N N 19.242 74.054 18.060 -8.409 4.285 -8.541 HNQ1 BLM 177 BLM HNQ2 2HNQ H 0 0 N N N 20.523 73.417 16.913 -9.911 3.597 -7.960 HNQ2 BLM 178 BLM HO66 HO66 H 0 0 N N N 10.766 74.930 16.146 -1.147 4.886 -3.799 HO66 BLM 179 BLM H661 1H66 H 0 0 N N N 12.496 73.697 17.078 -2.403 5.033 -5.489 H661 BLM 180 BLM H662 2H66 H 0 0 N N N 12.844 75.349 17.090 -1.903 3.326 -5.615 H662 BLM 181 # # 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 BLM NA C1 SING N N 1 BLM NA HA2 SING N N 2 BLM NA HA1 SING N N 3 BLM C2 C1 SING N N 4 BLM C2 C3 SING N N 5 BLM C2 NB SING N N 6 BLM C2 H2 SING N N 7 BLM C1 O1 DOUB N N 8 BLM NC C3 SING N N 9 BLM NC C6 SING N N 10 BLM NC HNC SING N N 11 BLM C3 H3E SING N N 12 BLM C3 H3X SING N N 13 BLM NB HB1 SING N N 14 BLM NB HB2 SING N N 15 BLM ND C4 SING N N 16 BLM ND HD2 SING N N 17 BLM ND HD1 SING N N 18 BLM C5 C4 SING N N 19 BLM C5 C6 SING N N 20 BLM C5 H5E SING N N 21 BLM C5 H5X SING N N 22 BLM C4 O4 DOUB N N 23 BLM C8 C9 DOUB Y N 24 BLM C8 NE SING Y N 25 BLM C8 NF SING N N 26 BLM C9 C10 SING Y N 27 BLM C9 CA SING N N 28 BLM C10 NG DOUB Y N 29 BLM C10 C12 SING N N 30 BLM NG C7 SING Y N 31 BLM C7 NE DOUB Y N 32 BLM C7 C6 SING N N 33 BLM C6 H6 SING N N 34 BLM NF HF2 SING N N 35 BLM NF HF1 SING N N 36 BLM CA HAA SING N N 37 BLM CA HAB SING N N 38 BLM CA HAC SING N N 39 BLM C12 O12 DOUB N N 40 BLM C12 NH SING N N 41 BLM NH C13 SING N N 42 BLM NH HNH SING N N 43 BLM C13 C30 SING N N 44 BLM C13 C14 SING N N 45 BLM C13 H13 SING N N 46 BLM C30 O30 DOUB N N 47 BLM C30 NK SING N N 48 BLM C14 C27 SING N N 49 BLM C14 OH1 SING N N 50 BLM C14 H14 SING N N 51 BLM C27 NJ SING Y N 52 BLM C27 C28 DOUB Y N 53 BLM OH1 C63 SING N N 54 BLM NJ C29 DOUB Y N 55 BLM C28 NI SING Y N 56 BLM C28 H28 SING N N 57 BLM C29 NI SING Y N 58 BLM C29 H29 SING N N 59 BLM NI HNI SING N N 60 BLM NK C31 SING N N 61 BLM NK HNK SING N N 62 BLM C34 C36 SING N N 63 BLM C34 C33 SING N N 64 BLM C34 CC SING N N 65 BLM C34 H34 SING N N 66 BLM C36 O36 DOUB N N 67 BLM C36 NL SING N N 68 BLM OH2 C33 SING N N 69 BLM OH2 HO2 SING N N 70 BLM C31 CB SING N N 71 BLM C31 C33 SING N N 72 BLM C31 H31 SING N N 73 BLM CB HBA SING N N 74 BLM CB HBB SING N N 75 BLM CB HBC SING N N 76 BLM C33 H33 SING N N 77 BLM CC HCB SING N N 78 BLM CC HCC SING N N 79 BLM CC HCA SING N N 80 BLM NL C37 SING N N 81 BLM NL HNL SING N N 82 BLM C37 C40 SING N N 83 BLM C37 C38 SING N N 84 BLM C37 H37 SING N N 85 BLM C40 O40 DOUB N N 86 BLM C40 NM SING N N 87 BLM C38 OH3 SING N N 88 BLM C38 CD SING N N 89 BLM C38 H38 SING N N 90 BLM OH3 HO3 SING N N 91 BLM CD HDB SING N N 92 BLM CD HDC SING N N 93 BLM CD HDA SING N N 94 BLM NM C41 SING N N 95 BLM NM HNM SING N N 96 BLM C42 C43 SING N N 97 BLM C42 C41 SING N N 98 BLM C42 H2E SING N N 99 BLM C42 H2X SING N N 100 BLM C49 O49 DOUB N N 101 BLM C49 C48 SING N N 102 BLM C49 NP SING N N 103 BLM C43 S43 SING Y N 104 BLM C43 NN DOUB Y N 105 BLM C41 H1E SING N N 106 BLM C41 H1X SING N N 107 BLM S43 C44 SING Y N 108 BLM C44 C45 DOUB Y N 109 BLM C44 H44 SING N N 110 BLM C45 NN SING Y N 111 BLM C45 C46 SING Y N 112 BLM C47 C48 DOUB Y N 113 BLM C47 S46 SING Y N 114 BLM C47 H47 SING N N 115 BLM C48 NO SING Y N 116 BLM NO C46 DOUB Y N 117 BLM C46 S46 SING Y N 118 BLM NP C50 SING N N 119 BLM NP HNP SING N N 120 BLM C50 C51 SING N N 121 BLM C50 H501 SING N N 122 BLM C50 H502 SING N N 123 BLM C51 C52 SING N N 124 BLM C51 H511 SING N N 125 BLM C51 H512 SING N N 126 BLM C52 S53 SING N N 127 BLM C52 H521 SING N N 128 BLM C52 H522 SING N N 129 BLM S53 C55 SING N N 130 BLM S53 C54 SING N N 131 BLM S53 H53 SING N N 132 BLM C55 H551 SING N N 133 BLM C55 H552 SING N N 134 BLM C55 H553 SING N N 135 BLM C54 H541 SING N N 136 BLM C54 H542 SING N N 137 BLM C54 H543 SING N N 138 BLM O59 C59 SING N N 139 BLM O59 HO59 SING N N 140 BLM O58 C58 SING N N 141 BLM O58 HO58 SING N N 142 BLM C61 O61 SING N N 143 BLM C61 C60 SING N N 144 BLM C61 H611 SING N N 145 BLM C61 H612 SING N N 146 BLM O61 HO61 SING N N 147 BLM O56 C57 SING N N 148 BLM O56 C64 SING N N 149 BLM C60 O62 SING N N 150 BLM C60 C59 SING N N 151 BLM C60 H60 SING N N 152 BLM O62 C63 SING N N 153 BLM C63 C57 SING N N 154 BLM C63 H63 SING N N 155 BLM C57 C58 SING N N 156 BLM C57 H57 SING N N 157 BLM C58 C59 SING N N 158 BLM C58 H58 SING N N 159 BLM C59 H59 SING N N 160 BLM C69 C68 SING N N 161 BLM C69 C64 SING N N 162 BLM C69 O69 SING N N 163 BLM C69 H69 SING N N 164 BLM C68 C67 SING N N 165 BLM C68 O68 SING N N 166 BLM C68 H68 SING N N 167 BLM C67 C65 SING N N 168 BLM C67 O67 SING N N 169 BLM C67 H67 SING N N 170 BLM C65 O64 SING N N 171 BLM C65 C66 SING N N 172 BLM C65 H65 SING N N 173 BLM O64 C64 SING N N 174 BLM C64 H64 SING N N 175 BLM O68 C70 SING N N 176 BLM O67 HO67 SING N N 177 BLM O69 HO69 SING N N 178 BLM NQ C70 SING N N 179 BLM NQ HNQ1 SING N N 180 BLM NQ HNQ2 SING N N 181 BLM C70 O70 DOUB N N 182 BLM O66 C66 SING N N 183 BLM O66 HO66 SING N N 184 BLM C66 H661 SING N N 185 BLM C66 H662 SING N N 186 # # 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 BLM 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)NCCCS(C)C)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" BLM 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)NCCC[SH](C)C" BLM 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)NCCC[SH](C)C" BLM 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)NCCCS(C)C)O" BLM 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)NCCCS(C)C)O" BLM InChI InChI 1.03 "InChI=1S/C55H85N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81,96H,7-13,15-16,56H2,1-6H3,(H2,57,76)(H2,59,82)(H2,60,88)(H,61,65)(H,62,84)(H,63,85)(H,66,87)(H,70,83)(H,71,86)(H2,58,69,72)/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1" BLM InChIKey InChI 1.03 ZGCQRJQBETWECF-UAPAGMARSA-N # _pdbx_chem_comp_identifier.comp_id BLM _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "(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-(dimethyl-lambda~4~-sulfanyl)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)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BLM "Create component" 1999-12-01 EBI BLM "Modify aromatic_flag" 2011-06-04 RCSB BLM "Modify descriptor" 2011-06-04 RCSB BLM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BLM _pdbx_chem_comp_synonyms.name "N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##