data_BLB # _chem_comp.id BLB _chem_comp.name "BLEOMYCIN B2" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C55 H85 N20 O21 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2000-11-21 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 1426.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BLB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1G5L,1G5L0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal BLB NA NA N 0 1 N N N 11.991 -0.766 -27.399 9.982 -9.756 -2.409 NA BLB 1 BLB C2 C2 C 0 1 N N S 10.269 0.942 -27.344 10.763 -7.811 -1.095 C2 BLB 2 BLB C1 C1 C 0 1 N N N 11.502 0.283 -27.967 10.525 -8.523 -2.402 C1 BLB 3 BLB O1 O1 O 0 1 N N N 11.760 0.522 -29.081 10.823 -7.986 -3.448 O1 BLB 4 BLB NC NC N 0 1 N N N 8.581 0.845 -29.167 9.706 -6.400 0.605 NC BLB 5 BLB C3 C3 C 0 1 N N N 8.970 0.320 -27.854 9.451 -7.194 -0.605 C3 BLB 6 BLB NB NB N 0 1 N N N 10.105 2.365 -27.639 11.760 -6.751 -1.290 NB BLB 7 BLB ND ND N 0 1 N N N 6.187 -2.747 -29.557 5.505 -6.534 3.142 ND BLB 8 BLB C5 C5 C 0 1 N N N 6.369 -0.457 -29.194 7.635 -6.643 1.890 C5 BLB 9 BLB C4 C4 C 0 1 N N N 6.816 -1.672 -30.008 6.335 -5.969 2.243 C4 BLB 10 BLB O4 O4 O 0 1 N N N 7.928 -1.733 -30.492 6.036 -4.917 1.719 O4 BLB 11 BLB C8 C8 C 0 1 Y N N 5.174 3.218 -27.466 9.933 -3.257 3.209 C8 BLB 12 BLB C9 C9 C 0 1 Y N N 6.058 4.282 -27.367 9.240 -2.094 2.856 C9 BLB 13 BLB C10 C10 C 0 1 Y N N 7.286 4.091 -27.986 8.271 -2.183 1.862 C10 BLB 14 BLB NG NG N 0 1 Y N N 7.590 2.956 -28.588 8.049 -3.362 1.280 NG BLB 15 BLB C7 C7 C 0 1 Y N N 6.660 2.022 -28.653 8.727 -4.431 1.638 C7 BLB 16 BLB NE NE N 0 1 Y N N 5.450 2.088 -28.106 9.650 -4.391 2.579 NE BLB 17 BLB C6 C6 C 0 1 N N S 7.147 0.838 -29.432 8.440 -5.741 0.951 C6 BLB 18 BLB NF NF N 0 1 N N N 3.973 3.307 -26.866 10.904 -3.224 4.196 NF BLB 19 BLB CA CA C 0 1 N N N 5.677 5.552 -26.652 9.527 -0.783 3.542 CA BLB 20 BLB C12 C12 C 0 1 N N N 8.382 5.051 -28.065 7.501 -0.983 1.452 C12 BLB 21 BLB O12 O12 O 0 1 N N N 8.445 6.144 -27.540 7.649 0.067 2.045 O12 BLB 22 BLB NH NH N 0 1 N N N 9.371 4.570 -28.855 6.636 -1.057 0.420 NH BLB 23 BLB C13 C13 C 0 1 N N S 10.439 5.523 -29.179 5.876 0.128 0.015 C13 BLB 24 BLB C30 C30 C 0 1 N N N 10.392 6.324 -30.473 4.607 -0.302 -0.676 C30 BLB 25 BLB O30 O30 O 0 1 N N N 11.032 7.355 -30.650 4.473 -1.452 -1.037 O30 BLB 26 BLB C14 C14 C 0 1 N N R 11.820 4.923 -29.049 6.718 0.971 -0.944 C14 BLB 27 BLB C27 C27 C 0 1 Y N N 11.865 3.798 -30.030 8.181 0.703 -0.696 C27 BLB 28 BLB OH1 OH1 O 0 1 N N N 11.977 4.579 -27.705 6.445 2.357 -0.725 OH1 BLB 29 BLB NJ NJ N 0 1 Y N N 10.921 2.891 -30.271 8.816 0.824 0.479 NJ BLB 30 BLB C28 C28 C 0 1 Y N N 12.852 3.716 -30.986 9.079 0.306 -1.617 C28 BLB 31 BLB C29 C29 C 0 1 Y N N 11.347 2.195 -31.338 10.073 0.509 0.323 C29 BLB 32 BLB NI NI N 0 1 Y N N 12.530 2.674 -31.787 10.280 0.182 -0.971 NI BLB 33 BLB NK NK N 0 1 N N N 9.548 5.764 -31.325 3.623 0.592 -0.894 NK BLB 34 BLB C34 C34 C 0 1 N N S 9.909 4.750 -33.799 -0.097 0.490 -1.470 C34 BLB 35 BLB C36 C36 C 0 1 N N N 9.382 3.777 -34.840 -1.194 1.507 -1.285 C36 BLB 36 BLB O36 O36 O 0 1 N N N 9.611 3.883 -36.033 -0.930 2.614 -0.866 O36 BLB 37 BLB OH2 OH2 O 0 1 N N N 8.554 6.644 -34.708 1.388 2.334 -1.954 OH2 BLB 38 BLB C31 C31 C 0 1 N N R 9.085 6.581 -32.404 2.380 0.169 -1.544 C31 BLB 39 BLB CB CB C 0 1 N N N 7.822 7.109 -31.754 2.574 0.162 -3.061 CB BLB 40 BLB C33 C33 C 0 1 N N S 8.782 5.766 -33.636 1.256 1.142 -1.178 C33 BLB 41 BLB CC CC C 0 1 N N N 11.306 5.336 -34.003 -0.116 -0.024 -2.911 CC BLB 42 BLB NL NL N 0 1 N N N 8.728 2.786 -34.190 -2.468 1.186 -1.585 NL BLB 43 BLB C37 C37 C 0 1 N N S 8.273 1.541 -34.773 -3.534 2.175 -1.406 C37 BLB 44 BLB C40 C40 C 0 1 N N N 7.006 0.978 -34.114 -4.848 1.465 -1.204 C40 BLB 45 BLB O40 O40 O 0 1 N N N 7.011 0.658 -32.938 -4.878 0.255 -1.121 O40 BLB 46 BLB C38 C38 C 0 1 N N R 9.426 0.521 -34.764 -3.620 3.064 -2.648 C38 BLB 47 BLB OH3 OH3 O 0 1 N N N 9.801 0.031 -33.494 -4.121 2.300 -3.747 OH3 BLB 48 BLB CD CD C 0 1 N N N 10.698 1.094 -35.382 -2.228 3.597 -2.990 CD BLB 49 BLB NM NM N 0 1 N N N 5.951 0.852 -34.935 -5.991 2.174 -1.117 NM BLB 50 BLB C42 C42 C 0 1 N N N 3.642 1.593 -34.838 -8.407 2.511 -0.942 C42 BLB 51 BLB C49 C49 C 0 1 N N N -3.558 -2.786 -34.461 -15.207 -1.301 2.742 C49 BLB 52 BLB O49 O49 O 0 1 N N N -4.042 -3.889 -34.664 -15.644 -1.585 3.841 O49 BLB 53 BLB C43 C43 C 0 1 Y N N 2.190 1.233 -34.664 -9.732 1.798 -0.854 C43 BLB 54 BLB C41 C41 C 0 1 N N N 4.611 0.439 -34.561 -7.279 1.481 -1.031 C41 BLB 55 BLB S43 S43 S 0 1 Y N N 0.976 2.378 -34.299 -10.783 1.295 -2.141 S43 BLB 56 BLB C44 C44 C 0 1 Y N N -0.244 1.191 -34.260 -12.061 0.564 -1.130 C44 BLB 57 BLB C45 C45 C 0 1 Y N N 0.349 -0.028 -34.609 -11.547 0.780 0.123 C45 BLB 58 BLB NN NN N 0 1 Y N N 1.688 -0.005 -34.815 -10.377 1.397 0.213 NN BLB 59 BLB C47 C47 C 0 1 Y N N -1.220 -3.456 -34.983 -13.199 -0.270 3.743 C47 BLB 60 BLB C48 C48 C 0 1 Y N N -2.214 -2.521 -34.643 -13.916 -0.603 2.622 C48 BLB 61 BLB NO NO N 0 1 Y N N -1.691 -1.275 -34.490 -13.434 -0.284 1.428 NO BLB 62 BLB C46 C46 C 0 1 Y N N -0.367 -1.235 -34.703 -12.271 0.337 1.333 C46 BLB 63 BLB S46 S46 S 0 1 Y N N 0.322 -2.740 -35.103 -11.808 0.506 3.049 S46 BLB 64 BLB NP NP N 0 1 N N N -4.276 -1.743 -34.032 -15.905 -1.623 1.635 NP BLB 65 BLB C50 C50 C 0 1 N N N -5.641 -1.822 -33.602 -17.189 -2.317 1.755 C50 BLB 66 BLB C51 C51 C 0 1 N N N -5.880 -0.588 -32.756 -17.768 -2.563 0.360 C51 BLB 67 BLB C52 C52 C 0 1 N N N -5.857 0.691 -33.582 -19.110 -3.288 0.485 C52 BLB 68 BLB C53 C53 C 0 1 N N N -6.186 1.881 -32.690 -19.689 -3.533 -0.909 C53 BLB 69 BLB C54 C54 C 0 1 N N N -8.503 2.551 -33.376 -21.685 -4.556 -1.919 C54 BLB 70 BLB NR NR N 0 1 N N N -7.182 2.785 -33.219 -20.974 -4.227 -0.789 NR BLB 71 BLB NS NS N 1 1 N N N -9.032 1.348 -33.212 -21.204 -4.243 -3.128 NS BLB 72 BLB NT NT N 0 1 N N N -9.304 3.606 -33.699 -22.860 -5.191 -1.809 NT BLB 73 BLB O59 O59 O 0 1 N N N 15.013 1.966 -25.694 5.592 5.168 -3.940 O59 BLB 74 BLB O58 O58 O 0 1 N N N 13.606 3.832 -23.885 7.148 4.813 -0.640 O58 BLB 75 BLB C61 C61 C 0 1 N N N 15.131 2.582 -28.514 7.412 3.003 -4.545 C61 BLB 76 BLB O61 O61 O 0 1 N N N 16.471 2.872 -28.494 7.799 1.631 -4.641 O61 BLB 77 BLB O56 O56 O 0 1 N N N 12.175 5.816 -25.193 4.524 4.279 0.089 O56 BLB 78 BLB C60 C60 C 0 1 N N S 14.270 3.343 -27.538 6.883 3.287 -3.138 C60 BLB 79 BLB O62 O62 O 0 1 N N N 14.264 4.708 -27.832 5.686 2.541 -2.921 O62 BLB 80 BLB C63 C63 C 0 1 N N R 13.109 5.306 -27.322 5.326 2.691 -1.549 C63 BLB 81 BLB C57 C57 C 0 1 N N S 13.340 5.337 -25.821 4.911 4.139 -1.280 C57 BLB 82 BLB C58 C58 C 0 1 N N S 14.039 4.138 -25.172 6.096 5.064 -1.574 C58 BLB 83 BLB C59 C59 C 0 1 N N S 14.099 2.938 -26.080 6.594 4.783 -2.996 C59 BLB 84 BLB C69 C69 C 0 1 N N S 11.384 7.540 -23.694 2.519 5.089 1.166 C69 BLB 85 BLB C68 C68 C 0 1 N N S 10.008 7.903 -24.243 3.141 4.799 2.535 C68 BLB 86 BLB C67 C67 C 0 1 N N R 10.104 8.836 -25.454 2.948 3.312 2.855 C67 BLB 87 BLB C65 C65 C 0 1 N N R 11.079 8.277 -26.486 3.502 2.478 1.698 C65 BLB 88 BLB O64 O64 O 0 1 N N N 12.327 8.039 -25.885 2.788 2.779 0.500 O64 BLB 89 BLB C64 C64 C 0 1 N N R 12.360 7.145 -24.803 3.105 4.121 0.135 C64 BLB 90 BLB O68 O68 O 0 1 N N N 9.243 8.454 -23.168 2.487 5.605 3.552 O68 BLB 91 BLB O67 O67 O 0 1 N N N 8.900 9.030 -26.140 3.648 2.986 4.058 O67 BLB 92 BLB O69 O69 O 0 1 N N N 11.933 8.550 -22.902 1.102 4.915 1.237 O69 BLB 93 BLB NQ NQ N 0 1 N N N 7.395 8.364 -22.005 2.366 7.570 4.804 NQ BLB 94 BLB C70 C70 C 0 1 N N N 7.946 8.451 -23.197 2.972 6.822 3.861 C70 BLB 95 BLB O70 O70 O 0 1 N N N 7.340 8.057 -24.158 3.957 7.247 3.289 O70 BLB 96 BLB O66 O66 O 0 1 N N N 12.142 8.788 -28.675 3.881 0.210 0.955 O66 BLB 97 BLB C66 C66 C 0 1 N N N 11.224 9.191 -27.698 3.344 0.991 2.024 C66 BLB 98 BLB HA2 HA2 H 0 1 N N N 11.765 -0.974 -26.426 9.829 -10.215 -3.250 HA2 BLB 99 BLB HA1 HA1 H 0 1 N N N 12.812 -1.205 -27.814 9.743 -10.186 -1.572 HA1 BLB 100 BLB H2 H2 H 0 1 N N N 10.450 0.785 -26.255 11.128 -8.523 -0.355 H2 BLB 101 BLB HNC HNC H 0 1 N N N 9.078 0.348 -29.906 10.350 -5.670 0.342 HNC BLB 102 BLB H3E H3E H 0 1 N N N 9.034 -0.793 -27.868 8.740 -7.987 -0.376 H3E BLB 103 BLB H3X H3X H 0 1 N N N 8.146 0.440 -27.111 9.040 -6.550 -1.382 H3X BLB 104 BLB HB1 HB1 H 0 1 N N N 9.283 2.804 -27.223 12.569 -7.186 -1.709 HB1 BLB 105 BLB HB2 HB2 H 0 1 N N N 10.111 2.516 -28.647 11.381 -6.119 -1.979 HB2 BLB 106 BLB HD2 HD2 H 0 1 N N N 5.252 -2.695 -29.150 4.668 -6.100 3.369 HD2 BLB 107 BLB HD1 HD1 H 0 1 N N N 6.485 -3.557 -30.099 5.745 -7.375 3.561 HD1 BLB 108 BLB H5E H5E H 0 1 N N N 5.280 -0.277 -29.351 7.430 -7.592 1.394 H5E BLB 109 BLB H5X H5X H 0 1 N N N 6.376 -0.707 -28.107 8.209 -6.825 2.798 H5X BLB 110 BLB H6 H6 H 0 1 N N N 6.955 0.904 -30.528 7.865 -5.558 0.043 H6 BLB 111 BLB HF2 HF2 H 0 1 N N N 3.322 2.524 -26.938 11.105 -2.392 4.651 HF2 BLB 112 BLB HF1 HF1 H 0 1 N N N 3.505 4.153 -27.192 11.383 -4.034 4.432 HF1 BLB 113 BLB HAA HAA H 0 1 N N N 6.387 6.407 -26.572 10.369 -0.294 3.054 HAA BLB 114 BLB HAB HAB H 0 1 N N N 4.731 5.931 -27.104 8.648 -0.141 3.480 HAB BLB 115 BLB HAC HAC H 0 1 N N N 5.347 5.281 -25.621 9.770 -0.967 4.589 HAC BLB 116 BLB HNH HNH H 0 1 N N N 9.317 3.601 -29.169 6.517 -1.895 -0.053 HNH BLB 117 BLB H13 H13 H 0 1 N N N 10.213 6.278 -28.390 5.627 0.719 0.896 H13 BLB 118 BLB H14 H14 H 0 1 N N N 12.677 5.592 -29.293 6.470 0.709 -1.972 H14 BLB 119 BLB H28 H28 H 0 1 N N N 13.737 4.365 -31.090 8.889 0.120 -2.663 H28 BLB 120 BLB H29 H29 H 0 1 N N N 10.800 1.347 -31.784 10.824 0.512 1.100 H29 BLB 121 BLB HNI HNI H 0 1 N N N 13.072 2.319 -32.574 11.122 -0.089 -1.368 HNI BLB 122 BLB HNK HNK H 0 1 N N N 9.279 4.793 -31.165 3.737 1.516 -0.621 HNK BLB 123 BLB H34 H34 H 0 1 N N N 10.137 4.206 -32.852 -0.255 -0.343 -0.785 H34 BLB 124 BLB HO2 HO2 H 0 1 N N N 7.852 7.276 -34.606 1.247 2.084 -2.878 HO2 BLB 125 BLB H31 H31 H 0 1 N N N 9.801 7.350 -32.773 2.116 -0.833 -1.206 H31 BLB 126 BLB HBA HBA H 0 1 N N N 7.461 7.745 -32.595 2.938 1.136 -3.386 HBA BLB 127 BLB HBB HBB H 0 1 N N N 7.107 6.347 -31.364 3.300 -0.605 -3.331 HBB BLB 128 BLB HBC HBC H 0 1 N N N 7.943 7.611 -30.766 1.623 -0.052 -3.549 HBC BLB 129 BLB H33 H33 H 0 1 N N N 7.845 5.163 -33.572 1.320 1.389 -0.119 H33 BLB 130 BLB HCB HCB H 0 1 N N N 11.692 6.050 -33.239 0.189 0.776 -3.586 HCB BLB 131 BLB HCC HCC H 0 1 N N N 12.036 4.502 -34.126 0.573 -0.863 -3.006 HCC BLB 132 BLB HCA HCA H 0 1 N N N 11.357 5.814 -35.008 -1.124 -0.351 -3.167 HCA BLB 133 BLB HNL HNL H 0 1 N N N 8.568 2.989 -33.203 -2.679 0.301 -1.921 HNL BLB 134 BLB H37 H37 H 0 1 N N N 7.974 1.754 -35.825 -3.316 2.790 -0.533 H37 BLB 135 BLB H38 H38 H 0 1 N N N 8.999 -0.320 -35.358 -4.291 3.900 -2.451 H38 BLB 136 BLB HO3 HO3 H 0 1 N N N 10.512 -0.598 -33.488 -4.998 1.983 -3.490 HO3 BLB 137 BLB HDB HDB H 0 1 N N N 11.533 0.355 -35.375 -1.882 4.252 -2.190 HDB BLB 138 BLB HDC HDC H 0 1 N N N 10.509 1.483 -36.409 -1.536 2.763 -3.101 HDC BLB 139 BLB HDA HDA H 0 1 N N N 10.996 2.046 -34.885 -2.273 4.158 -3.924 HDA BLB 140 BLB HNM HNM H 0 1 N N N 6.181 1.084 -35.901 -5.960 3.144 -1.110 HNM BLB 141 BLB H2E H2E H 0 1 N N N 3.820 2.017 -35.853 -8.267 3.128 -0.054 H2E BLB 142 BLB H2X H2X H 0 1 N N N 3.902 2.479 -34.214 -8.393 3.143 -1.829 H2X BLB 143 BLB H1E H1E H 0 1 N N N 4.301 -0.506 -35.063 -7.419 0.865 -1.919 H1E BLB 144 BLB H1X H1X H 0 1 N N N 4.554 0.079 -33.506 -7.293 0.849 -0.143 H1X BLB 145 BLB H44 H44 H 0 1 N N N -1.322 1.210 -34.029 -12.983 0.084 -1.424 H44 BLB 146 BLB H47 H47 H 0 1 N N N -1.564 -4.494 -35.121 -13.435 -0.445 4.782 H47 BLB 147 BLB HNP HNP H 0 1 N N N -3.766 -0.859 -34.032 -15.556 -1.396 0.759 HNP BLB 148 BLB H501 1H50 H 0 0 N N N -6.366 -1.935 -34.440 -17.041 -3.271 2.260 H501 BLB 149 BLB H502 2H50 H 0 0 N N N -5.889 -2.775 -33.080 -17.881 -1.704 2.333 H502 BLB 150 BLB H511 1H51 H 0 0 N N N -6.827 -0.675 -32.174 -17.917 -1.609 -0.145 H511 BLB 151 BLB H512 2H51 H 0 0 N N N -5.156 -0.533 -31.909 -17.077 -3.176 -0.217 H512 BLB 152 BLB H521 1H52 H 0 0 N N N -4.891 0.825 -34.122 -18.962 -4.242 0.991 H521 BLB 153 BLB H522 2H52 H 0 0 N N N -6.530 0.631 -34.468 -19.802 -2.674 1.063 H522 BLB 154 BLB H531 1H53 H 0 0 N N N -6.485 1.529 -31.675 -19.837 -2.579 -1.414 H531 BLB 155 BLB H532 2H53 H 0 0 N N N -5.255 2.440 -32.435 -18.997 -4.147 -1.487 H532 BLB 156 BLB HNR HNR H 0 1 N N N -6.838 3.074 -34.134 -21.322 -4.455 0.087 HNR BLB 157 BLB HNS1 1HNS H 0 0 N N N -8.433 0.559 -32.970 -20.354 -3.783 -3.208 HNS1 BLB 158 BLB HNS2 2HNS H 0 0 N N N -10.030 1.171 -33.331 -21.706 -4.475 -3.925 HNS2 BLB 159 BLB HNT1 1HNT H 0 0 N N N -10.301 3.429 -33.817 -23.362 -5.423 -2.606 HNT1 BLB 160 BLB HNT2 2HNT H 0 0 N N N -8.941 4.056 -34.539 -23.208 -5.418 -0.933 HNT2 BLB 161 BLB HO59 HO59 H 0 0 N N N 14.906 1.713 -24.784 5.944 4.968 -4.818 HO59 BLB 162 BLB HO58 HO58 H 0 0 N N N 14.039 3.088 -23.482 7.875 5.408 -0.871 HO58 BLB 163 BLB H611 1H61 H 0 0 N N N 14.732 2.710 -29.547 6.631 3.212 -5.276 H611 BLB 164 BLB H612 2H61 H 0 0 N N N 14.980 1.486 -28.374 8.275 3.639 -4.744 H612 BLB 165 BLB HO61 HO61 H 0 0 N N N 17.013 2.392 -29.109 8.125 1.495 -5.540 HO61 BLB 166 BLB H60 H60 H 0 1 N N N 13.274 2.890 -27.755 7.632 2.992 -2.403 H60 BLB 167 BLB H63 H63 H 0 1 N N N 12.921 6.334 -27.709 4.494 2.027 -1.318 H63 BLB 168 BLB H57 H57 H 0 1 N N N 14.163 6.065 -25.634 4.073 4.404 -1.924 H57 BLB 169 BLB H58 H58 H 0 1 N N N 15.091 4.476 -25.024 5.777 6.103 -1.496 H58 BLB 170 BLB H59 H59 H 0 1 N N N 13.104 2.444 -25.975 7.506 5.350 -3.182 H59 BLB 171 BLB H69 H69 H 0 1 N N N 11.220 6.651 -23.040 2.746 6.114 0.872 H69 BLB 172 BLB H68 H68 H 0 1 N N N 9.491 6.993 -24.629 4.205 5.034 2.511 H68 BLB 173 BLB H67 H67 H 0 1 N N N 10.433 9.807 -25.017 1.887 3.101 2.982 H67 BLB 174 BLB H65 H65 H 0 1 N N N 10.662 7.312 -26.860 4.558 2.708 1.558 H65 BLB 175 BLB H64 H64 H 0 1 N N N 13.389 7.217 -24.382 2.684 4.339 -0.846 H64 BLB 176 BLB HO67 HO67 H 0 0 N N N 8.959 9.608 -26.891 3.506 2.043 4.217 HO67 BLB 177 BLB HO69 HO69 H 0 0 N N N 12.790 8.323 -22.560 0.761 5.029 0.340 HO69 BLB 178 BLB HNQ1 1HNQ H 0 0 N N N 7.909 8.698 -21.189 1.580 7.231 5.260 HNQ1 BLB 179 BLB HNQ2 2HNQ H 0 0 N N N 6.375 8.361 -22.027 2.715 8.447 5.026 HNQ2 BLB 180 BLB HO66 HO66 H 0 0 N N N 12.232 9.357 -29.430 3.861 -0.712 1.245 HO66 BLB 181 BLB H661 1H66 H 0 0 N N N 10.225 9.356 -28.165 3.879 0.763 2.945 H661 BLB 182 BLB H662 2H66 H 0 0 N N N 11.463 10.226 -27.361 2.287 0.757 2.149 H662 BLB 183 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal BLB NA C1 SING N N 1 BLB NA HA2 SING N N 2 BLB NA HA1 SING N N 3 BLB C2 C1 SING N N 4 BLB C2 C3 SING N N 5 BLB C2 NB SING N N 6 BLB C2 H2 SING N N 7 BLB C1 O1 DOUB N N 8 BLB NC C3 SING N N 9 BLB NC C6 SING N N 10 BLB NC HNC SING N N 11 BLB C3 H3E SING N N 12 BLB C3 H3X SING N N 13 BLB NB HB1 SING N N 14 BLB NB HB2 SING N N 15 BLB ND C4 SING N N 16 BLB ND HD2 SING N N 17 BLB ND HD1 SING N N 18 BLB C5 C4 SING N N 19 BLB C5 C6 SING N N 20 BLB C5 H5E SING N N 21 BLB C5 H5X SING N N 22 BLB C4 O4 DOUB N N 23 BLB C8 C9 DOUB Y N 24 BLB C8 NE SING Y N 25 BLB C8 NF SING N N 26 BLB C9 C10 SING Y N 27 BLB C9 CA SING N N 28 BLB C10 NG DOUB Y N 29 BLB C10 C12 SING N N 30 BLB NG C7 SING Y N 31 BLB C7 NE DOUB Y N 32 BLB C7 C6 SING N N 33 BLB C6 H6 SING N N 34 BLB NF HF2 SING N N 35 BLB NF HF1 SING N N 36 BLB CA HAA SING N N 37 BLB CA HAB SING N N 38 BLB CA HAC SING N N 39 BLB C12 O12 DOUB N N 40 BLB C12 NH SING N N 41 BLB NH C13 SING N N 42 BLB NH HNH SING N N 43 BLB C13 C30 SING N N 44 BLB C13 C14 SING N N 45 BLB C13 H13 SING N N 46 BLB C30 O30 DOUB N N 47 BLB C30 NK SING N N 48 BLB C14 C27 SING N N 49 BLB C14 OH1 SING N N 50 BLB C14 H14 SING N N 51 BLB C27 NJ SING Y N 52 BLB C27 C28 DOUB Y N 53 BLB OH1 C63 SING N N 54 BLB NJ C29 DOUB Y N 55 BLB C28 NI SING Y N 56 BLB C28 H28 SING N N 57 BLB C29 NI SING Y N 58 BLB C29 H29 SING N N 59 BLB NI HNI SING N N 60 BLB NK C31 SING N N 61 BLB NK HNK SING N N 62 BLB C34 C36 SING N N 63 BLB C34 C33 SING N N 64 BLB C34 CC SING N N 65 BLB C34 H34 SING N N 66 BLB C36 O36 DOUB N N 67 BLB C36 NL SING N N 68 BLB OH2 C33 SING N N 69 BLB OH2 HO2 SING N N 70 BLB C31 CB SING N N 71 BLB C31 C33 SING N N 72 BLB C31 H31 SING N N 73 BLB CB HBA SING N N 74 BLB CB HBB SING N N 75 BLB CB HBC SING N N 76 BLB C33 H33 SING N N 77 BLB CC HCB SING N N 78 BLB CC HCC SING N N 79 BLB CC HCA SING N N 80 BLB NL C37 SING N N 81 BLB NL HNL SING N N 82 BLB C37 C40 SING N N 83 BLB C37 C38 SING N N 84 BLB C37 H37 SING N N 85 BLB C40 O40 DOUB N N 86 BLB C40 NM SING N N 87 BLB C38 OH3 SING N N 88 BLB C38 CD SING N N 89 BLB C38 H38 SING N N 90 BLB OH3 HO3 SING N N 91 BLB CD HDB SING N N 92 BLB CD HDC SING N N 93 BLB CD HDA SING N N 94 BLB NM C41 SING N N 95 BLB NM HNM SING N N 96 BLB C42 C43 SING N N 97 BLB C42 C41 SING N N 98 BLB C42 H2E SING N N 99 BLB C42 H2X SING N N 100 BLB C49 O49 DOUB N N 101 BLB C49 C48 SING N N 102 BLB C49 NP SING N N 103 BLB C43 S43 SING Y N 104 BLB C43 NN DOUB Y N 105 BLB C41 H1E SING N N 106 BLB C41 H1X SING N N 107 BLB S43 C44 SING Y N 108 BLB C44 C45 DOUB Y N 109 BLB C44 H44 SING N N 110 BLB C45 NN SING Y N 111 BLB C45 C46 SING Y N 112 BLB C47 C48 DOUB Y N 113 BLB C47 S46 SING Y N 114 BLB C47 H47 SING N N 115 BLB C48 NO SING Y N 116 BLB NO C46 DOUB Y N 117 BLB C46 S46 SING Y N 118 BLB NP C50 SING N N 119 BLB NP HNP SING N N 120 BLB C50 C51 SING N N 121 BLB C50 H501 SING N N 122 BLB C50 H502 SING N N 123 BLB C51 C52 SING N N 124 BLB C51 H511 SING N N 125 BLB C51 H512 SING N N 126 BLB C52 C53 SING N N 127 BLB C52 H521 SING N N 128 BLB C52 H522 SING N N 129 BLB C53 NR SING N N 130 BLB C53 H531 SING N N 131 BLB C53 H532 SING N N 132 BLB C54 NR SING N N 133 BLB C54 NS DOUB N N 134 BLB C54 NT SING N N 135 BLB NR HNR SING N N 136 BLB NS HNS1 SING N N 137 BLB NS HNS2 SING N N 138 BLB NT HNT1 SING N N 139 BLB NT HNT2 SING N N 140 BLB O59 C59 SING N N 141 BLB O59 HO59 SING N N 142 BLB O58 C58 SING N N 143 BLB O58 HO58 SING N N 144 BLB C61 O61 SING N N 145 BLB C61 C60 SING N N 146 BLB C61 H611 SING N N 147 BLB C61 H612 SING N N 148 BLB O61 HO61 SING N N 149 BLB O56 C57 SING N N 150 BLB O56 C64 SING N N 151 BLB C60 O62 SING N N 152 BLB C60 C59 SING N N 153 BLB C60 H60 SING N N 154 BLB O62 C63 SING N N 155 BLB C63 C57 SING N N 156 BLB C63 H63 SING N N 157 BLB C57 C58 SING N N 158 BLB C57 H57 SING N N 159 BLB C58 C59 SING N N 160 BLB C58 H58 SING N N 161 BLB C59 H59 SING N N 162 BLB C69 C68 SING N N 163 BLB C69 C64 SING N N 164 BLB C69 O69 SING N N 165 BLB C69 H69 SING N N 166 BLB C68 C67 SING N N 167 BLB C68 O68 SING N N 168 BLB C68 H68 SING N N 169 BLB C67 C65 SING N N 170 BLB C67 O67 SING N N 171 BLB C67 H67 SING N N 172 BLB C65 O64 SING N N 173 BLB C65 C66 SING N N 174 BLB C65 H65 SING N N 175 BLB O64 C64 SING N N 176 BLB C64 H64 SING N N 177 BLB O68 C70 SING N N 178 BLB O67 HO67 SING N N 179 BLB O69 HO69 SING N N 180 BLB NQ C70 SING N N 181 BLB NQ HNQ1 SING N N 182 BLB NQ HNQ2 SING N N 183 BLB C70 O70 DOUB N N 184 BLB O66 C66 SING N N 185 BLB O66 HO66 SING N N 186 BLB C66 H661 SING N N 187 BLB C66 H662 SING N N 188 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor BLB SMILES ACDLabs 10.04 "O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C(=O)NCCCCNC(=[NH2+])\N)cs3)C(O)C)C)C(OC5OC(CO)C(O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6ncnc6)C)CC(=O)N" BLB SMILES_CANONICAL CACTVS 3.341 ;C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCCCNC(N)=[NH2+] ; BLB SMILES CACTVS 3.341 "C[CH](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C)NC(=O)[CH](NC(=O)c1nc(nc(N)c1C)[CH](CC(N)=O)NC[CH](N)C(N)=O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](OC(N)=O)[CH]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCCCNC(N)=[NH2+]" BLB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 ;Cc1c(nc(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](c2c[nH]cn2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCCNC(=[NH2+])N)O ; BLB SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(nc(nc1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(c2c[nH]cn2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCCNC(=[NH2+])N)O" BLB InChI InChI 1.03 ;InChI=1S/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/p+1/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1 ; BLB InChIKey InChI 1.03 NBLHOLNNKJBEDC-XOGQCRKLSA-O # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier BLB "SYSTEMATIC NAME" ACDLabs 10.04 ;amino[(4-{[(2'-{(5S,8S,9S,10R,13S)-15-{6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}-13-[(R)-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}(1H-imidazol-4-yl)methyl]-9-hydroxy-5-[(1R)-1-hydroxyethyl]-8,10-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazapentadec-1-yl}-2,4'-bi-1,3-thiazol-4-yl)carbonyl]amino}butyl)amino]methaniminium (non-preferred name) ; BLB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;[amino-[4-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3S,4S,5R,6R)-4-aminocarbonyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]carbonylamino]butylamino]methylidene]azanium ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BLB "Create component" 2000-11-21 RCSB BLB "Modify aromatic_flag" 2011-06-04 RCSB BLB "Modify descriptor" 2011-06-04 RCSB #