data_BNR # _chem_comp.id BNR _chem_comp.name BIS-DAUNORUBICIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C62 H66 N2 O20" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms WP652 _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2001-11-30 _chem_comp.pdbx_modified_date 2021-03-01 _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 1159.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BNR _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 1AMD _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 BNR C1 C1 C 0 1 Y N N 22.688 17.196 14.014 1.902 2.542 15.494 C1 BNR 1 BNR C2 C2 C 0 1 Y N N 21.314 17.381 14.019 3.236 2.385 15.834 C2 BNR 2 BNR C3 C3 C 0 1 Y N N 20.472 16.316 14.300 4.049 1.533 15.113 C3 BNR 3 BNR C4 C4 C 0 1 Y N N 21.001 15.049 14.541 3.539 0.820 14.032 C4 BNR 4 BNR O4 O4 O 0 1 N N N 20.130 14.022 14.617 4.341 -0.015 13.327 O4 BNR 5 BNR C5 C5 C 0 1 Y N N 22.395 14.871 14.598 2.197 0.974 13.674 C5 BNR 6 BNR C6 C6 C 0 1 N N N 22.988 13.536 14.840 1.633 0.226 12.535 C6 BNR 7 BNR O6 O6 O 0 1 N N N 22.252 12.557 15.031 2.245 -0.703 12.044 O6 BNR 8 BNR C7 C7 C 0 1 Y N N 24.460 13.346 14.786 0.320 0.623 11.994 C7 BNR 9 BNR C8 C8 C 0 1 Y N N 25.014 12.065 14.881 -0.116 0.151 10.759 C8 BNR 10 BNR O8 O8 O 0 1 N N N 24.191 10.897 14.832 0.672 -0.687 10.042 O8 BNR 11 BNR C9 C9 C 0 1 Y N N 26.395 11.882 14.862 -1.364 0.536 10.252 C9 BNR 12 BNR C10 C10 C 0 1 N N S 26.958 10.453 14.977 -1.763 -0.010 8.905 C10 BNR 13 BNR O10 O10 O 0 1 N N N 26.669 9.690 13.795 -1.405 -1.391 8.834 O10 BNR 14 BNR C11 C11 C 0 1 N N N 28.479 10.319 15.214 -3.267 0.132 8.689 C11 BNR 15 BNR C12 C12 C 0 1 N N S 29.264 11.391 14.427 -3.662 1.584 8.984 C12 BNR 16 BNR O12 O12 O 0 1 N N N 29.186 11.181 13.015 -5.015 1.806 8.581 O12 BNR 17 BNR C13 C13 C 0 1 N N N 30.735 11.263 14.847 -2.749 2.521 8.236 C13 BNR 18 BNR O13 O13 O 0 1 N N N 31.098 11.696 15.952 -1.769 2.971 8.780 O13 BNR 19 BNR C14 C14 C 0 1 N N N 31.705 10.445 14.006 -3.059 2.898 6.810 C14 BNR 20 BNR C15 C15 C 0 1 N N N 28.770 12.808 14.813 -3.526 1.822 10.486 C15 BNR 21 BNR C16 C16 C 0 1 Y N N 27.239 12.985 14.738 -2.170 1.380 10.974 C16 BNR 22 BNR C17 C17 C 0 1 Y N N 26.690 14.256 14.553 -1.745 1.864 12.219 C17 BNR 23 BNR O17 O17 O 0 1 N N N 27.581 15.360 14.372 -2.546 2.699 12.925 O17 BNR 24 BNR C18 C18 C 0 1 Y N N 25.300 14.441 14.575 -0.506 1.494 12.734 C18 BNR 25 BNR C19 C19 C 0 1 N N N 24.707 15.773 14.308 -0.048 1.999 14.041 C19 BNR 26 BNR O19 O19 O 0 1 N N N 25.436 16.722 13.983 -0.829 2.540 14.800 O19 BNR 27 BNR C20 C20 C 0 1 Y N N 23.239 15.956 14.335 1.373 1.841 14.418 C20 BNR 28 BNR C21 C21 C 0 1 N N N 19.219 13.797 13.525 5.636 0.050 13.928 C21 BNR 29 BNR "C1'" C1* C 0 1 N N R 26.420 8.293 14.030 -0.955 -1.634 7.500 "C1'" BNR 30 BNR "C2'" C2* C 0 1 N N N 25.853 7.629 12.766 -0.278 -3.005 7.432 "C2'" BNR 31 BNR "C3'" C3* C 0 1 N N S 26.981 7.040 11.932 0.230 -3.241 6.006 "C3'" BNR 32 BNR "O3'" O3* O 0 1 N N N 26.506 6.354 10.774 1.274 -2.311 5.709 "O3'" BNR 33 BNR "C4'" C4* C 0 1 N N S 27.835 6.126 12.794 -0.934 -3.039 5.030 "C4'" BNR 34 BNR "N4'" N4* N 1 1 N N N 27.088 4.967 13.290 -0.437 -3.111 3.650 "N4'" BNR 35 BNR "C5'" C5* C 0 1 N N S 28.509 6.943 13.890 -1.562 -1.666 5.279 "C5'" BNR 36 BNR "O5'" O5* O 0 1 N N N 27.480 7.554 14.701 -2.070 -1.603 6.610 "O5'" BNR 37 BNR "C6'" C6* C 0 1 N N N 29.446 6.055 14.758 -0.501 -0.580 5.088 "C6'" BNR 38 BNR "C7'" C7* C 0 1 N N N 27.754 3.706 13.013 -1.554 -2.919 2.716 "C7'" BNR 39 BNR "C8'" C8* C 0 1 Y N N 28.170 3.627 11.573 -1.044 -2.993 1.300 "C8'" BNR 40 BNR C1B "'C1" C 0 1 Y N N 26.330 17.405 6.021 -0.743 2.498 -15.834 C1B BNR 41 BNR C2B "'C2" C 0 1 Y N N 27.375 18.322 6.143 -1.985 2.361 -16.435 C2B BNR 42 BNR C3B "'C3" C 0 1 Y N N 28.671 17.945 5.811 -3.052 1.841 -15.732 C3B BNR 43 BNR C4B "'C4" C 0 1 Y N N 28.927 16.649 5.381 -2.896 1.446 -14.406 C4B BNR 44 BNR "O4'" "'O4" O 0 1 N N N 30.081 16.405 4.734 -3.947 0.935 -13.719 "O4'" BNR 45 BNR C5B "'C5" C 0 1 Y N N 27.914 15.685 5.436 -1.650 1.578 -13.788 C5B BNR 46 BNR C6B "'C6" C 0 1 N N N 28.237 14.253 5.318 -1.460 1.165 -12.384 C6B BNR 47 BNR "O6'" "'O6" O 0 1 N N N 29.422 13.893 5.280 -2.421 0.941 -11.673 "O6'" BNR 48 BNR C7B "'C7" C 0 1 Y N N 27.153 13.245 5.307 -0.091 1.026 -11.853 C7B BNR 49 BNR C8B "'C8" C 0 1 Y N N 27.464 11.896 5.178 0.144 0.376 -10.646 C8B BNR 50 BNR "O8'" "'O8" O 0 1 N N N 28.819 11.450 5.251 -0.895 -0.136 -9.943 "O8'" BNR 51 BNR "C9'" "'C9" C 0 1 Y N N 26.462 10.935 5.188 1.450 0.247 -10.151 "C9'" BNR 52 BNR "CA'" "'C10" C 0 1 N N S 26.861 9.478 4.937 1.622 -0.463 -8.833 "CA'" BNR 53 BNR "OA'" "'O10" O 0 1 N N N 27.614 9.082 6.117 0.775 -1.614 -8.804 "OA'" BNR 54 BNR "CB'" "'C11" C 0 1 N N N 25.632 8.544 4.679 3.073 -0.901 -8.644 "CB'" BNR 55 BNR "CC'" "'C12" C 0 1 N N S 24.610 8.810 5.823 3.978 0.311 -8.891 "CC'" BNR 56 BNR "OC'" "'O12" O 0 1 N N N 25.276 8.779 7.092 5.319 -0.002 -8.510 "OC'" BNR 57 BNR "CD'" "'C13" C 0 1 N N N 23.522 7.733 5.909 3.484 1.486 -8.088 "CD'" BNR 58 BNR "OD'" "'O13" O 0 1 N N N 22.876 7.422 4.898 2.749 2.299 -8.596 "OD'" BNR 59 BNR "CE'" "'C14" C 0 1 N N N 23.356 6.920 7.212 3.906 1.647 -6.650 "CE'" BNR 60 BNR "CF'" "'C15" C 0 1 N N N 24.020 10.229 5.602 3.932 0.648 -10.380 "CF'" BNR 61 BNR "CG'" "'C16" C 0 1 Y N N 25.132 11.308 5.427 2.507 0.762 -10.856 "CG'" BNR 62 BNR "CH'" "'C17" C 0 1 Y N N 24.809 12.663 5.513 2.286 1.423 -12.073 "CH'" BNR 63 BNR "OH'" "'O17" O 0 1 N N N 23.422 13.022 5.530 3.336 1.932 -12.763 "OH'" BNR 64 BNR "CI'" "'C18" C 0 1 Y N N 25.821 13.637 5.465 0.995 1.559 -12.577 "CI'" BNR 65 BNR "CJ'" "'C19" C 0 1 N N N 25.512 15.069 5.683 0.752 2.251 -13.856 "CJ'" BNR 66 BNR "OJ'" "'O19" O 0 1 N N N 24.344 15.426 5.895 1.623 2.928 -14.366 "OJ'" BNR 67 BNR "CK'" "'C20" C 0 1 Y N N 26.599 16.075 5.695 -0.566 2.110 -14.512 "CK'" BNR 68 BNR "CL'" "'C21" C 0 1 N N N 31.326 16.574 5.415 -5.062 0.928 -14.613 "CL'" BNR 69 BNR C1D "'C1*" C 0 1 N N R 28.815 8.302 5.945 0.266 -1.718 -7.473 C1D BNR 70 BNR C2D "'C2*" C 0 1 N N N 29.572 8.072 7.287 -0.820 -2.795 -7.428 C2D BNR 71 BNR C3D "'C3*" C 0 1 N N S 28.748 7.089 8.126 -1.382 -2.877 -6.004 C3D BNR 72 BNR O3D "'O3*" O 0 1 N N N 29.326 6.766 9.392 -2.067 -1.665 -5.685 O3D BNR 73 BNR C4D "'C4*" C 0 1 N N S 28.448 5.811 7.324 -0.218 -3.082 -5.028 C4D BNR 74 BNR N4D "'N4*" N 1 1 N N N 29.607 4.942 7.093 -0.716 -3.010 -3.648 N4D BNR 75 BNR C5D "'C5*" C 0 1 N N S 27.680 6.158 6.053 0.823 -1.985 -5.254 C5D BNR 76 BNR O5D "'O5*" O 0 1 N N N 28.496 7.058 5.267 1.327 -2.065 -6.586 O5D BNR 77 BNR C6D "'C6*" C 0 1 N N N 27.281 4.877 5.251 0.171 -0.618 -5.038 C6D BNR 78 BNR C7D "'C7*" C 0 1 N N N 29.355 3.550 7.484 0.401 -3.202 -2.713 C7D BNR 79 BNR C8D "'C8*" C 0 1 Y N N 28.923 3.527 8.925 -0.109 -3.128 -1.298 C8D BNR 80 BNR C9A C9A C 0 1 Y N N 29.510 3.766 11.235 -1.007 -4.207 0.641 C9A BNR 81 BNR C9B C9B C 0 1 Y N N 27.201 3.531 10.585 -0.619 -1.845 0.657 C9B BNR 82 BNR C1A "'C9A" C 0 1 Y N N 29.855 3.830 9.898 -0.539 -4.275 -0.657 C1A BNR 83 BNR C1C "'C9B" C 0 1 Y N N 27.585 3.346 9.266 -0.148 -1.913 -0.639 C1C BNR 84 BNR H1 H1 H 0 1 N N N 23.312 18.017 13.753 1.274 3.210 16.065 H1 BNR 85 BNR H2 H2 H 0 1 N N N 20.895 18.339 13.805 3.644 2.932 16.671 H2 BNR 86 BNR H3 H3 H 0 1 N N N 19.415 16.482 14.329 5.087 1.420 15.390 H3 BNR 87 BNR HO8 HO8 H 0 1 N N N 23.732 10.852 15.673 1.281 -0.133 9.535 HO8 BNR 88 BNR H10 H10 H 0 1 N N N 26.377 10.042 15.805 -1.234 0.537 8.125 H10 BNR 89 BNR H111 1H11 H 0 0 N N N 28.770 10.256 16.262 -3.800 -0.537 9.364 H111 BNR 90 BNR H112 2H11 H 0 0 N N N 28.752 9.343 14.810 -3.515 -0.113 7.656 H112 BNR 91 BNR H12 H12 H 0 1 N N N 29.328 12.033 12.594 -5.225 2.724 8.802 H12 BNR 92 BNR H141 1H14 H 0 0 N N N 31.746 10.860 13.000 -2.293 3.578 6.440 H141 BNR 93 BNR H142 2H14 H 0 0 N N N 31.363 9.411 13.968 -3.077 1.999 6.193 H142 BNR 94 BNR H143 3H14 H 0 0 N N N 32.692 10.484 14.466 -4.032 3.387 6.767 H143 BNR 95 BNR H151 1H15 H 0 0 N N N 29.065 12.964 15.857 -4.297 1.257 11.010 H151 BNR 96 BNR H152 2H15 H 0 0 N N N 29.232 13.572 14.176 -3.655 2.884 10.695 H152 BNR 97 BNR H17 H17 H 0 1 N N N 27.280 15.859 13.612 -2.320 3.600 12.654 H17 BNR 98 BNR H211 1H21 H 0 0 N N N 19.767 13.699 12.589 6.319 -0.608 13.393 H211 BNR 99 BNR H212 2H21 H 0 0 N N N 18.524 14.631 13.429 6.007 1.074 13.881 H212 BNR 100 BNR H213 3H21 H 0 0 N N N 18.658 12.882 13.706 5.570 -0.263 14.970 H213 BNR 101 BNR "H1'" H1* H 0 1 N N N 25.608 8.279 14.736 -0.241 -0.862 7.212 "H1'" BNR 102 BNR "H2'1" 1H2* H 0 0 N N N 25.448 8.398 12.130 0.560 -3.031 8.128 "H2'1" BNR 103 BNR "H2'2" 2H2* H 0 0 N N N 25.035 6.940 13.008 -0.997 -3.780 7.696 "H2'2" BNR 104 BNR "H3'" H3* H 0 1 N N N 27.641 7.824 11.566 0.610 -4.258 5.917 "H3'" BNR 105 BNR "HO3'" *HO3 H 0 0 N N N 27.245 6.360 10.168 1.978 -2.466 6.354 "HO3'" BNR 106 BNR "H4'" H4* H 0 1 N N N 28.650 5.813 12.168 -1.681 -3.816 5.189 "H4'" BNR 107 BNR "HN'1" 1HN* H 0 0 N N N 26.161 4.921 12.819 0.252 -2.390 3.502 "HN'1" BNR 108 BNR "HN'2" 2HN* H 0 0 N N N 26.912 5.055 14.311 -0.017 -4.015 3.490 "HN'2" BNR 109 BNR "H5'" H5* H 0 1 N N N 29.103 7.700 13.350 -2.376 -1.506 4.572 "H5'" BNR 110 BNR "H6'1" 1H6* H 0 0 N N N 28.879 5.283 15.285 -0.123 -0.618 4.066 "H6'1" BNR 111 BNR "H6'2" 2H6* H 0 0 N N N 29.973 6.645 15.508 -0.945 0.397 5.275 "H6'2" BNR 112 BNR "H6'3" 3H6* H 0 0 N N N 30.187 5.544 14.140 0.319 -0.746 5.786 "H6'3" BNR 113 BNR "H7'1" 1H7* H 0 0 N N N 27.055 2.891 13.112 -2.299 -3.698 2.875 "H7'1" BNR 114 BNR "H7'2" 2H7* H 0 0 N N N 28.622 3.519 13.632 -2.007 -1.942 2.888 "H7'2" BNR 115 BNR H1B "'H1" H 0 1 N N N 25.318 17.721 6.171 0.084 2.907 -16.393 H1B BNR 116 BNR "H2'" "'H2" H 0 1 N N N 27.210 19.317 6.499 -2.118 2.664 -17.463 "H2'" BNR 117 BNR H3B "'H3" H 0 1 N N N 29.484 18.639 5.885 -4.014 1.740 -16.212 H3B BNR 118 BNR "HO8'" "'HO8" H 0 0 N N N 29.046 11.445 6.185 -0.984 -1.062 -10.210 "HO8'" BNR 119 BNR "H10'" "'H10" H 0 0 N N N 27.540 9.516 4.077 1.342 0.209 -8.022 "H10'" BNR 120 BNR "HL'1" "1HL'" H 0 0 N N N 25.179 8.662 3.685 3.217 -1.266 -7.627 "HL'1" BNR 121 BNR "HL'2" "2HL'" H 0 0 N N N 25.953 7.508 4.654 3.314 -1.690 -9.356 "HL'2" BNR 122 BNR "H12'" "'H12" H 0 0 N N N 24.989 9.545 7.596 5.851 0.786 -8.682 "H12'" BNR 123 BNR "HK'1" "1HK'" H 0 0 N N N 23.144 7.589 8.048 3.452 2.548 -6.237 "HK'1" BNR 124 BNR "HK'2" "2HK'" H 0 0 N N N 24.289 6.398 7.437 3.580 0.780 -6.076 "HK'2" BNR 125 BNR "HK'3" "3HK'" H 0 0 N N N 22.557 6.187 7.122 4.992 1.731 -6.598 "HK'3" BNR 126 BNR "HJ'1" "1HJ'" H 0 0 N N N 23.400 10.236 4.705 4.444 1.596 -10.549 "HJ'1" BNR 127 BNR "HJ'2" "2HJ'" H 0 0 N N N 23.360 10.481 6.443 4.437 -0.136 -10.942 "HJ'2" BNR 128 BNR "H17'" "'H17" H 0 0 N N N 23.266 13.466 6.365 3.644 1.235 -13.358 "H17'" BNR 129 BNR "HI'1" "1HI'" H 0 0 N N N 31.395 15.840 6.214 -5.935 0.524 -14.103 "HI'1" BNR 130 BNR "HI'2" "2HI'" H 0 0 N N N 31.403 17.584 5.819 -5.271 1.947 -14.940 "HI'2" BNR 131 BNR "HI'3" "3HI'" H 0 0 N N N 32.139 16.407 4.710 -4.828 0.310 -15.480 "HI'3" BNR 132 BNR H1D "'H1*" H 0 1 N N N 29.515 8.884 5.363 -0.159 -0.761 -7.172 H1D BNR 133 BNR H2B "1H2'" H 0 1 N N N 29.709 9.012 7.834 -0.391 -3.758 -7.706 H2B BNR 134 BNR H2D "2H2'" H 0 1 N N N 30.582 7.686 7.113 -1.619 -2.536 -8.121 H2D BNR 135 BNR H3D "'H3*" H 0 1 N N N 27.784 7.551 8.350 -2.073 -3.718 -5.931 H3D BNR 136 BNR HO3A "'HO3" H 0 0 N N N 28.582 6.597 9.969 -2.790 -1.576 -6.322 HO3A BNR 137 BNR H4D "'H4*" H 0 1 N N N 27.748 5.265 7.926 0.235 -4.058 -5.201 H4D BNR 138 BNR HNB "1HN'" H 0 1 N N N 30.404 5.290 7.664 -1.405 -3.732 -3.500 HNB BNR 139 BNR HND "2HN'" H 0 1 N N N 29.904 4.983 6.097 -1.136 -2.107 -3.488 HND BNR 140 BNR H5D "'H5*" H 0 1 N N N 26.796 6.697 6.434 1.644 -2.111 -4.548 H5D BNR 141 BNR H6B "1H6'" H 0 1 N N N 28.161 4.323 4.916 -0.652 -0.493 -5.741 H6B BNR 142 BNR H6D "2H6'" H 0 1 N N N 26.694 5.116 4.364 -0.206 -0.553 -4.018 H6D BNR 143 BNR H6E "3H6'" H 0 1 N N N 26.694 4.191 5.868 0.910 0.166 -5.202 H6E BNR 144 BNR H7B "1H7'" H 0 1 N N N 30.278 2.984 7.458 1.145 -2.422 -2.872 H7B BNR 145 BNR H7D "2H7'" H 0 1 N N N 28.609 3.027 6.900 0.854 -4.178 -2.886 H7D BNR 146 BNR H9A H9A H 0 1 N N N 30.261 3.877 11.992 -1.343 -5.104 1.142 H9A BNR 147 BNR H9B H9B H 0 1 N N N 26.189 3.718 10.847 -0.650 -0.895 1.171 H9B BNR 148 BNR "H9A'" "'H9A" H 0 0 N N N 30.790 4.176 9.563 -0.509 -5.224 -1.171 "H9A'" BNR 149 BNR "H9B'" "'H9B" H 0 0 N N N 26.854 3.090 8.524 0.187 -1.017 -1.140 "H9B'" BNR 150 # # 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 BNR C1 C2 DOUB Y N 1 BNR C1 C20 SING Y N 2 BNR C1 H1 SING N N 3 BNR C2 C3 SING Y N 4 BNR C2 H2 SING N N 5 BNR C3 C4 DOUB Y N 6 BNR C3 H3 SING N N 7 BNR C4 O4 SING N N 8 BNR C4 C5 SING Y N 9 BNR O4 C21 SING N N 10 BNR C5 C6 SING N N 11 BNR C5 C20 DOUB Y N 12 BNR C6 O6 DOUB N N 13 BNR C6 C7 SING N N 14 BNR C7 C8 SING Y N 15 BNR C7 C18 DOUB Y N 16 BNR C8 O8 SING N N 17 BNR C8 C9 DOUB Y N 18 BNR O8 HO8 SING N N 19 BNR C9 C10 SING N N 20 BNR C9 C16 SING Y N 21 BNR C10 O10 SING N N 22 BNR C10 C11 SING N N 23 BNR C10 H10 SING N N 24 BNR O10 "C1'" SING N N 25 BNR C11 C12 SING N N 26 BNR C11 H111 SING N N 27 BNR C11 H112 SING N N 28 BNR C12 O12 SING N N 29 BNR C12 C13 SING N N 30 BNR C12 C15 SING N N 31 BNR O12 H12 SING N N 32 BNR C13 O13 DOUB N N 33 BNR C13 C14 SING N N 34 BNR C14 H141 SING N N 35 BNR C14 H142 SING N N 36 BNR C14 H143 SING N N 37 BNR C15 C16 SING N N 38 BNR C15 H151 SING N N 39 BNR C15 H152 SING N N 40 BNR C16 C17 DOUB Y N 41 BNR C17 O17 SING N N 42 BNR C17 C18 SING Y N 43 BNR O17 H17 SING N N 44 BNR C18 C19 SING N N 45 BNR C19 O19 DOUB N N 46 BNR C19 C20 SING N N 47 BNR C21 H211 SING N N 48 BNR C21 H212 SING N N 49 BNR C21 H213 SING N N 50 BNR "C1'" "C2'" SING N N 51 BNR "C1'" "O5'" SING N N 52 BNR "C1'" "H1'" SING N N 53 BNR "C2'" "C3'" SING N N 54 BNR "C2'" "H2'1" SING N N 55 BNR "C2'" "H2'2" SING N N 56 BNR "C3'" "O3'" SING N N 57 BNR "C3'" "C4'" SING N N 58 BNR "C3'" "H3'" SING N N 59 BNR "O3'" "HO3'" SING N N 60 BNR "C4'" "N4'" SING N N 61 BNR "C4'" "C5'" SING N N 62 BNR "C4'" "H4'" SING N N 63 BNR "N4'" "C7'" SING N N 64 BNR "N4'" "HN'1" SING N N 65 BNR "N4'" "HN'2" SING N N 66 BNR "C5'" "O5'" SING N N 67 BNR "C5'" "C6'" SING N N 68 BNR "C5'" "H5'" SING N N 69 BNR "C6'" "H6'1" SING N N 70 BNR "C6'" "H6'2" SING N N 71 BNR "C6'" "H6'3" SING N N 72 BNR "C7'" "C8'" SING N N 73 BNR "C7'" "H7'1" SING N N 74 BNR "C7'" "H7'2" SING N N 75 BNR "C8'" C9A DOUB Y N 76 BNR "C8'" C9B SING Y N 77 BNR C1B C2B DOUB Y N 78 BNR C1B "CK'" SING Y N 79 BNR C1B H1B SING N N 80 BNR C2B C3B SING Y N 81 BNR C2B "H2'" SING N N 82 BNR C3B C4B DOUB Y N 83 BNR C3B H3B SING N N 84 BNR C4B "O4'" SING N N 85 BNR C4B C5B SING Y N 86 BNR "O4'" "CL'" SING N N 87 BNR C5B C6B SING N N 88 BNR C5B "CK'" DOUB Y N 89 BNR C6B "O6'" DOUB N N 90 BNR C6B C7B SING N N 91 BNR C7B C8B SING Y N 92 BNR C7B "CI'" DOUB Y N 93 BNR C8B "O8'" SING N N 94 BNR C8B "C9'" DOUB Y N 95 BNR "O8'" "HO8'" SING N N 96 BNR "C9'" "CA'" SING N N 97 BNR "C9'" "CG'" SING Y N 98 BNR "CA'" "OA'" SING N N 99 BNR "CA'" "CB'" SING N N 100 BNR "CA'" "H10'" SING N N 101 BNR "OA'" C1D SING N N 102 BNR "CB'" "CC'" SING N N 103 BNR "CB'" "HL'1" SING N N 104 BNR "CB'" "HL'2" SING N N 105 BNR "CC'" "OC'" SING N N 106 BNR "CC'" "CD'" SING N N 107 BNR "CC'" "CF'" SING N N 108 BNR "OC'" "H12'" SING N N 109 BNR "CD'" "OD'" DOUB N N 110 BNR "CD'" "CE'" SING N N 111 BNR "CE'" "HK'1" SING N N 112 BNR "CE'" "HK'2" SING N N 113 BNR "CE'" "HK'3" SING N N 114 BNR "CF'" "CG'" SING N N 115 BNR "CF'" "HJ'1" SING N N 116 BNR "CF'" "HJ'2" SING N N 117 BNR "CG'" "CH'" DOUB Y N 118 BNR "CH'" "OH'" SING N N 119 BNR "CH'" "CI'" SING Y N 120 BNR "OH'" "H17'" SING N N 121 BNR "CI'" "CJ'" SING N N 122 BNR "CJ'" "OJ'" DOUB N N 123 BNR "CJ'" "CK'" SING N N 124 BNR "CL'" "HI'1" SING N N 125 BNR "CL'" "HI'2" SING N N 126 BNR "CL'" "HI'3" SING N N 127 BNR C1D C2D SING N N 128 BNR C1D O5D SING N N 129 BNR C1D H1D SING N N 130 BNR C2D C3D SING N N 131 BNR C2D H2B SING N N 132 BNR C2D H2D SING N N 133 BNR C3D O3D SING N N 134 BNR C3D C4D SING N N 135 BNR C3D H3D SING N N 136 BNR O3D HO3A SING N N 137 BNR C4D N4D SING N N 138 BNR C4D C5D SING N N 139 BNR C4D H4D SING N N 140 BNR N4D C7D SING N N 141 BNR N4D HNB SING N N 142 BNR N4D HND SING N N 143 BNR C5D O5D SING N N 144 BNR C5D C6D SING N N 145 BNR C5D H5D SING N N 146 BNR C6D H6B SING N N 147 BNR C6D H6D SING N N 148 BNR C6D H6E SING N N 149 BNR C7D C8D SING N N 150 BNR C7D H7B SING N N 151 BNR C7D H7D SING N N 152 BNR C8D C1A DOUB Y N 153 BNR C8D C1C SING Y N 154 BNR C9A C1A SING Y N 155 BNR C9A H9A SING N N 156 BNR C9B C1C DOUB Y N 157 BNR C9B H9B SING N N 158 BNR C1A "H9A'" SING N N 159 BNR C1C "H9B'" SING N N 160 # # 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 BNR SMILES ACDLabs 10.04 "O=C2c1c(O)c%11c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)CC%11OC4OC(C)C(C(O)C4)[NH2+]Cc5ccc(cc5)C[NH2+]C%10C(OC(OC9c8c(O)c7C(=O)c6c(OC)cccc6C(=O)c7c(O)c8CC(O)(C(=O)C)C9)CC%10O)C" BNR SMILES_CANONICAL CACTVS 3.341 "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](O)[C@H]([NH2+]Cc6ccc(C[NH2+][C@H]7[C@@H](O)C[C@@H](O[C@H]7C)O[C@H]8C[C@@](O)(Cc9c(O)c%10C(=O)c%11cccc(OC)c%11C(=O)c%10c(O)c89)C(C)=O)cc6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O" BNR SMILES CACTVS 3.341 "COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH](O)[CH]([NH2+]Cc6ccc(C[NH2+][CH]7[CH](O)C[CH](O[CH]7C)O[CH]8C[C](O)(Cc9c(O)c%10C(=O)c%11cccc(OC)c%11C(=O)c%10c(O)c89)C(C)=O)cc6)[CH](C)O5)c4c(O)c3C(=O)c12)C(C)=O" BNR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)O)[NH2+]Cc6ccc(cc6)C[NH2+][C@@H]7[C@@H](O[C@H](C[C@@H]7O)O[C@H]8C[C@@](Cc9c8c(c1c(c9O)C(=O)c2cccc(c2C1=O)OC)O)(C(=O)C)O)C" BNR SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)O)[NH2+]Cc6ccc(cc6)C[NH2+]C7C(OC(CC7O)OC8CC(Cc9c8c(c1c(c9O)C(=O)c2cccc(c2C1=O)OC)O)(C(=O)C)O)C" BNR InChI InChI 1.03 "InChI=1S/C62H64N2O20/c1-25-51(35(67)17-41(81-25)83-39-21-61(77,27(3)65)19-33-45(39)59(75)49-47(55(33)71)53(69)31-9-7-11-37(79-5)43(31)57(49)73)63-23-29-13-15-30(16-14-29)24-64-52-26(2)82-42(18-36(52)68)84-40-22-62(78,28(4)66)20-34-46(40)60(76)50-48(56(34)72)54(70)32-10-8-12-38(80-6)44(32)58(50)74/h7-16,25-26,35-36,39-42,51-52,63-64,67-68,71-72,75-78H,17-24H2,1-6H3/p+2/t25-,26-,35-,36-,39-,40-,41-,42-,51+,52+,61-,62-/m0/s1" BNR InChIKey InChI 1.03 CRXRBKHVHUKITD-MJSRGEEMSA-P # # 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 BNR "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3S,4S,6R,2'S,3'S,4'S,6'R)-N,N'-(benzene-1,4-diyldimethanediyl)bis(6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-aminium) (non-preferred name)" BNR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,4S,6R)-6-[[(1S,3S)-3-ethanoyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-hydroxy-2-methyl-oxan-3-yl]-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-ethanoyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-hydroxy-2-methyl-oxan-3-yl]azaniumylmethyl]phenyl]methyl]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 BNR "Create component" 2001-11-30 RCSB BNR "Modify descriptor" 2011-06-04 RCSB BNR "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BNR _pdbx_chem_comp_synonyms.name WP652 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##