data_BDA # _chem_comp.id BDA _chem_comp.name 4-METHYLBENZYL-N-BIS[DAUNOMYCIN] _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 WP631 _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 1999-07-08 _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 BDA _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 1AL9 _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 BDA C1 C1 C 0 1 Y N N 15.426 18.683 5.521 -5.124 0.766 11.221 C1 BDA 1 BDA C2 C2 C 0 1 Y N N 16.612 19.402 5.581 -6.293 0.534 10.512 C2 BDA 2 BDA C3 C3 C 0 1 Y N N 17.830 18.753 5.436 -6.257 -0.099 9.287 C3 BDA 3 BDA C4 C4 C 0 1 Y N N 17.876 17.375 5.209 -5.044 -0.514 8.744 C4 BDA 4 BDA O4 O4 O 0 1 N N N 19.052 16.736 4.965 -5.014 -1.136 7.539 O4 BDA 5 BDA C5 C5 C 0 1 Y N N 16.679 16.639 5.191 -3.859 -0.287 9.447 C5 BDA 6 BDA C6 C6 C 0 1 N N N 16.700 15.159 5.129 -2.561 -0.717 8.891 C6 BDA 7 BDA O6 O6 O 0 1 N N N 17.779 14.551 5.061 -2.519 -1.486 7.950 O6 BDA 8 BDA C7 C7 C 0 1 Y N N 15.436 14.393 5.200 -1.315 -0.203 9.491 C7 BDA 9 BDA C8 C8 C 0 1 Y N N 15.472 13.000 5.246 -0.095 -0.348 8.837 C8 BDA 10 BDA O8 O8 O 0 1 N N N 16.704 12.272 5.133 -0.046 -0.971 7.634 O8 BDA 11 BDA C9 C9 C 0 1 Y N N 14.295 12.270 5.333 1.083 0.145 9.415 C9 BDA 12 BDA C10 C10 C 0 1 N N S 14.388 10.758 5.402 2.365 -0.056 8.649 C10 BDA 13 BDA O10 O10 O 0 1 N N N 14.968 10.372 6.655 2.133 0.206 7.264 O10 BDA 14 BDA C11 C11 C 0 1 N N N 13.102 10.018 5.031 3.453 0.882 9.164 C11 BDA 15 BDA C12 C12 C 0 1 N N S 11.867 10.601 5.717 3.535 0.734 10.688 C12 BDA 16 BDA O12 O12 O 0 1 N N N 11.969 10.395 7.130 4.684 1.428 11.178 O12 BDA 17 BDA C13 C13 C 0 1 N N N 10.610 9.838 5.206 3.630 -0.724 11.052 C13 BDA 18 BDA O13 O13 O 0 1 N N N 9.766 10.423 4.512 2.629 -1.349 11.310 O13 BDA 19 BDA C14 C14 C 0 1 N N N 10.432 8.347 5.462 4.974 -1.405 11.094 C14 BDA 20 BDA C15 C15 C 0 1 N N N 11.743 12.105 5.317 2.271 1.336 11.298 C15 BDA 21 BDA C16 C16 C 0 1 Y N N 13.059 12.919 5.341 1.041 0.778 10.631 C16 BDA 22 BDA C17 C17 C 0 1 Y N N 13.017 14.313 5.307 -0.179 0.929 11.303 C17 BDA 23 BDA O17 O17 O 0 1 N N N 11.745 14.967 5.243 -0.212 1.553 12.507 O17 BDA 24 BDA C18 C18 C 0 1 Y N N 14.207 15.057 5.262 -1.358 0.444 10.743 C18 BDA 25 BDA C19 C19 C 0 1 N N N 14.186 16.538 5.360 -2.647 0.599 11.441 C19 BDA 26 BDA O19 O19 O 0 1 N N N 13.110 17.145 5.517 -2.678 0.919 12.614 O19 BDA 27 BDA C20 C20 C 0 1 Y N N 15.452 17.302 5.334 -3.903 0.359 10.697 C20 BDA 28 BDA C21 C21 C 0 1 N N N 20.318 17.405 5.098 -6.366 -1.218 7.082 C21 BDA 29 BDA "C1'" C1* C 0 1 N N R 16.222 9.675 6.476 2.593 -0.938 6.543 "C1'" BDA 30 BDA "C2'" C2* C 0 1 N N N 17.117 9.712 7.690 2.069 -0.879 5.106 "C2'" BDA 31 BDA "C3'" C3* C 0 1 N N S 16.347 9.074 8.821 2.564 0.412 4.446 "C3'" BDA 32 BDA "N3'" N3* N 1 1 N N N 17.195 9.197 9.949 2.201 0.409 3.023 "N3'" BDA 33 BDA "C4'" C4* C 0 1 N N S 15.954 7.639 8.441 4.088 0.487 4.588 "C4'" BDA 34 BDA "O4'" O4* O 0 1 N N N 17.063 6.734 8.403 4.689 -0.559 3.823 "O4'" BDA 35 BDA "C5'" C5* C 0 1 N N S 15.166 7.674 7.121 4.460 0.321 6.064 "C5'" BDA 36 BDA "O5'" O5* O 0 1 N N N 15.971 8.308 6.112 4.020 -0.950 6.536 "O5'" BDA 37 BDA "C6'" C6* C 0 1 N N N 14.725 6.275 6.629 5.979 0.423 6.218 "C6'" BDA 38 BDA "C7'" C7* C 0 1 N N N 16.773 8.629 11.196 0.740 0.329 2.890 "C7'" BDA 39 BDA "C8'" C8* C 0 1 Y N N 17.636 9.258 12.330 0.367 0.326 1.430 "C8'" BDA 40 BDA C9A C9A C 0 1 Y N N 18.615 10.216 12.057 0.263 -0.870 0.746 C9A BDA 41 BDA C9B C9B C 0 1 Y N N 17.348 8.956 13.644 0.130 1.519 0.774 C9B BDA 42 BDA C1B "'C1" C 0 1 Y N N 9.564 12.769 21.247 4.867 0.525 -11.842 C1B BDA 43 BDA C2B "'C2" C 0 1 Y N N 8.845 11.583 21.185 6.035 -0.119 -11.467 C2B BDA 44 BDA C3B "'C3" C 0 1 Y N N 9.495 10.364 21.325 6.105 -0.803 -10.270 C3B BDA 45 BDA C4B "'C4" C 0 1 Y N N 10.873 10.318 21.548 5.003 -0.854 -9.422 C4B BDA 46 BDA O4B "'O4" O 0 1 N N N 11.513 9.142 21.786 5.077 -1.527 -8.247 O4B BDA 47 BDA C5B "'C5" C 0 1 Y N N 11.609 11.516 21.568 3.817 -0.213 -9.791 C5B BDA 48 BDA C6B "'C6" C 0 1 N N N 13.089 11.496 21.627 2.637 -0.250 -8.907 C6B BDA 49 BDA "O6'" "'O6" O 0 1 N N N 13.698 10.416 21.689 2.742 -0.624 -7.754 "O6'" BDA 50 BDA C7B "'C7" C 0 1 Y N N 13.855 12.760 21.559 1.326 0.166 -9.440 C7B BDA 51 BDA C8B "'C8" C 0 1 Y N N 15.247 12.725 21.509 0.151 -0.122 -8.752 C8B BDA 52 BDA "O8'" "'O8" O 0 1 N N N 15.975 11.492 21.616 0.207 -0.791 -7.574 "O8'" BDA 53 BDA "C9'" "'C9" C 0 1 Y N N 15.977 13.903 21.423 -1.089 0.274 -9.269 "C9'" BDA 54 BDA "CA'" "'C10" C 0 1 N N S 17.489 13.810 21.350 -2.317 -0.081 -8.470 "CA'" BDA 55 BDA "OA'" "'O10" O 0 1 N N N 17.873 13.232 20.096 -2.059 0.151 -7.084 "OA'" BDA 56 BDA "CB'" "'C11" C 0 1 N N N 18.230 15.096 21.724 -3.510 0.764 -8.909 "CB'" BDA 57 BDA "CC'" "'C12" C 0 1 N N S 17.646 16.334 21.042 -3.633 0.670 -10.435 "CC'" BDA 58 BDA "OC'" "'O12" O 0 1 N N N 17.848 16.236 19.629 -4.861 1.265 -10.857 "OC'" BDA 59 BDA "CD'" "'C13" C 0 1 N N N 18.408 17.593 21.559 -3.596 -0.775 -10.859 "CD'" BDA 60 BDA "OD'" "'O13" O 0 1 N N N 17.819 18.432 22.255 -2.550 -1.282 -11.186 "OD'" BDA 61 BDA "CE'" "'C14" C 0 1 N N N 19.902 17.783 21.308 -4.866 -1.587 -10.877 "CE'" BDA 62 BDA "CF'" "'C15" C 0 1 N N N 16.140 16.456 21.440 -2.457 1.419 -11.058 "CF'" BDA 63 BDA "CG'" "'C16" C 0 1 Y N N 15.327 15.138 21.420 -1.154 0.957 -10.457 "CG'" BDA 64 BDA "CH'" "'C17" C 0 1 Y N N 13.933 15.180 21.459 0.020 1.255 -11.162 "CH'" BDA 65 BDA "OH'" "'O17" O 0 1 N N N 13.279 16.452 21.528 -0.051 1.928 -12.337 "OH'" BDA 66 BDA "CI'" "'C18" C 0 1 Y N N 13.189 13.989 21.501 1.260 0.864 -10.664 "CI'" BDA 67 BDA "CJ'" "'C19" C 0 1 N N N 11.709 14.010 21.408 2.501 1.170 -11.398 "CJ'" BDA 68 BDA "OJ'" "'O19" O 0 1 N N N 11.101 15.086 21.256 2.494 1.973 -12.311 "OJ'" BDA 69 BDA "CK'" "'C20" C 0 1 Y N N 10.946 12.743 21.431 3.754 0.487 -11.011 "CK'" BDA 70 BDA "CL'" "'C21" C 0 1 N N N 10.845 7.876 21.651 6.397 -2.068 -8.164 "CL'" BDA 71 BDA C1D "'C1*" C 0 1 N N R 18.571 11.978 20.270 -2.386 -1.056 -6.394 C1D BDA 72 BDA C2D "'C2*" C 0 1 N N N 18.532 11.088 19.053 -1.873 -0.975 -4.955 C2D BDA 73 BDA C3D "'C3*" C 0 1 N N S 19.165 11.858 17.920 -2.514 0.232 -4.263 C3D BDA 74 BDA N3D "'N3*" N 1 1 N N N 19.042 11.014 16.791 -2.150 0.235 -2.840 N3D BDA 75 BDA C4D "'C4*" C 0 1 N N S 20.600 12.255 18.298 -4.037 0.129 -4.408 C4D BDA 76 BDA O4D "'O4*" O 0 1 N N N 21.506 11.146 18.332 -4.512 -1.000 -3.675 O4D BDA 77 BDA C5D "'C5*" C 0 1 N N S 20.573 13.042 19.619 -4.386 -0.034 -5.889 C5D BDA 78 BDA O5D "'O5*" O 0 1 N N N 19.942 12.233 20.629 -3.802 -1.233 -6.392 O5D BDA 79 BDA C6D "'C6*" C 0 1 N N N 21.983 13.494 20.088 -5.906 -0.105 -6.048 C6D BDA 80 BDA C7D "'C7*" C 0 1 N N N 19.608 11.443 15.544 -0.690 0.316 -2.708 C7D BDA 81 BDA C8D "'C8*" C 0 1 Y N N 18.974 10.586 14.409 -0.317 0.319 -1.248 C8D BDA 82 BDA C1A "'C9A" C 0 1 Y N N 19.271 10.879 13.094 -0.078 -0.873 -0.592 C1A BDA 83 BDA C1C "'C9B" C 0 1 Y N N 18.015 9.606 14.682 -0.207 1.516 -0.565 C1C BDA 84 BDA H1 H1 H 0 1 N N N 14.498 19.207 5.622 -5.163 1.262 12.179 H1 BDA 85 BDA H2 H2 H 0 1 N N N 16.584 20.457 5.738 -7.240 0.852 10.923 H2 BDA 86 BDA H3 H3 H 0 1 N N N 18.728 19.330 5.506 -7.175 -0.273 8.745 H3 BDA 87 BDA HO8 HO8 H 0 1 N N N 17.123 12.552 4.317 -0.124 -0.283 6.959 HO8 BDA 88 BDA H10 H10 H 0 1 N N N 15.128 10.481 4.661 2.695 -1.088 8.768 H10 BDA 89 BDA H111 1H11 H 0 0 N N N 13.224 9.003 5.406 4.411 0.615 8.717 H111 BDA 90 BDA H112 2H11 H 0 0 N N N 13.002 10.028 3.945 3.201 1.911 8.908 H112 BDA 91 BDA H12 H12 H 0 1 N N N 12.075 11.265 7.538 4.695 1.308 12.137 H12 BDA 92 BDA H141 1H14 H 0 0 N N N 10.423 8.147 6.531 4.843 -2.450 11.375 H141 BDA 93 BDA H142 2H14 H 0 0 N N N 11.226 7.785 4.972 5.441 -1.348 10.111 H142 BDA 94 BDA H143 3H14 H 0 0 N N N 9.474 8.049 5.033 5.609 -0.909 11.828 H143 BDA 95 BDA H151 1H15 H 0 0 N N N 11.013 12.578 5.961 2.240 1.104 12.362 H151 BDA 96 BDA H152 2H15 H 0 0 N N N 11.330 12.191 4.310 2.291 2.418 11.168 H152 BDA 97 BDA H17 H17 H 0 1 N N N 11.978 15.896 5.326 -0.352 2.493 12.330 H17 BDA 98 BDA H211 1H21 H 0 0 N N N 20.451 17.763 6.119 -6.392 -1.713 6.112 H211 BDA 99 BDA H212 2H21 H 0 0 N N N 20.385 18.237 4.398 -6.957 -1.789 7.798 H212 BDA 100 BDA H213 3H21 H 0 0 N N N 21.108 16.689 4.869 -6.779 -0.213 6.989 H213 BDA 101 BDA H1B H1* H 0 1 N N N 16.788 10.171 5.708 2.226 -1.843 7.026 H1B BDA 102 BDA "H2'1" 1H2* H 0 0 N N N 17.431 10.730 7.943 0.979 -0.890 5.115 "H2'1" BDA 103 BDA "H2'2" 2H2* H 0 0 N N N 17.996 9.077 7.545 2.439 -1.739 4.547 "H2'2" BDA 104 BDA H3B H3* H 0 1 N N N 15.446 9.642 9.027 2.108 1.271 4.938 H3B BDA 105 BDA "HN'1" 1HN* H 0 0 N N N 17.262 10.229 10.062 2.623 -0.387 2.570 "HN'1" BDA 106 BDA "HN'2" 2HN* H 0 0 N N N 18.136 8.805 9.728 2.532 1.257 2.589 "HN'2" BDA 107 BDA "H4'" H4* H 0 1 N N N 15.246 7.328 9.191 4.445 1.452 4.228 "H4'" BDA 108 BDA "HO4'" *HO4 H 0 0 N N N 17.581 6.975 7.632 5.645 -0.482 3.946 "HO4'" BDA 109 BDA "H5'" H5* H 0 1 N N N 14.326 8.359 7.317 3.982 1.109 6.646 "H5'" BDA 110 BDA "H6'1" 1H6* H 0 0 N N N 15.598 5.651 6.421 6.245 0.314 7.270 "H6'1" BDA 111 BDA "H6'2" 2H6* H 0 0 N N N 14.157 6.354 5.700 6.457 -0.365 5.638 "H6'2" BDA 112 BDA "H6'3" 3H6* H 0 0 N N N 14.112 5.766 7.371 6.316 1.395 5.857 "H6'3" BDA 113 BDA "H7'1" 1H7* H 0 0 N N N 16.940 7.555 11.130 0.382 -0.587 3.359 "H7'1" BDA 114 BDA "H7'2" 2H7* H 0 0 N N N 15.694 8.733 11.346 0.283 1.189 3.380 "H7'2" BDA 115 BDA H9A H9A H 0 1 N N N 18.832 10.451 11.041 0.448 -1.803 1.258 H9A BDA 116 BDA H9B H9B H 0 1 N N N 16.595 8.227 13.781 0.212 2.454 1.309 H9B BDA 117 BDA "H1'" "H1'" H 0 1 N N N 9.038 13.698 21.150 4.823 1.059 -12.780 "H1'" BDA 118 BDA "H2'" "H2'" H 0 1 N N N 7.789 11.612 21.031 6.897 -0.086 -12.116 "H2'" BDA 119 BDA "H3'" "H3'" H 0 1 N N N 8.918 9.467 21.253 7.022 -1.301 -9.990 "H3'" BDA 120 BDA "HO8'" "'HO8" H 0 0 N N N 15.698 11.071 22.431 0.225 -1.734 -7.789 "HO8'" BDA 121 BDA "H10'" "'H10" H 0 0 N N N 17.768 13.068 22.088 -2.549 -1.135 -8.620 "H10'" BDA 122 BDA "HL'1" "1HL'" H 0 0 N N N 19.244 14.975 21.346 -3.351 1.802 -8.617 "HL'1" BDA 123 BDA "HL'2" "2HL'" H 0 0 N N N 18.221 15.192 22.810 -4.420 0.386 -8.443 "HL'2" BDA 124 BDA "H12'" "'H12" H 0 0 N N N 16.977 16.131 19.223 -4.887 1.200 -11.821 "H12'" BDA 125 BDA "HK'1" "1HK'" H 0 0 N N N 20.108 17.804 20.241 -4.643 -2.601 -11.209 "HK'1" BDA 126 BDA "HK'2" "2HK'" H 0 0 N N N 20.472 16.995 21.798 -5.292 -1.618 -9.875 "HK'2" BDA 127 BDA "HK'3" "3HK'" H 0 0 N N N 20.198 18.741 21.742 -5.580 -1.129 -11.562 "HK'3" BDA 128 BDA "HJ'1" "1HJ'" H 0 0 N N N 15.664 17.180 20.787 -2.576 2.488 -10.878 "HJ'1" BDA 129 BDA "HJ'2" "2HJ'" H 0 0 N N N 16.055 16.868 22.449 -2.443 1.235 -12.132 "HJ'2" BDA 130 BDA "H17'" "'H17" H 0 0 N N N 12.350 16.218 21.447 -0.136 1.264 -13.035 "H17'" BDA 131 BDA "HI'1" "1HI'" H 0 0 N N N 10.485 7.746 20.630 6.505 -2.621 -7.231 "HI'1" BDA 132 BDA "HI'2" "2HI'" H 0 0 N N N 10.014 7.807 22.353 6.568 -2.739 -9.005 "HI'2" BDA 133 BDA "HI'3" "3HI'" H 0 0 N N N 11.562 7.086 21.876 7.125 -1.257 -8.192 "HI'3" BDA 134 BDA H1D "'H1*" H 0 1 N N N 18.076 11.400 21.033 -1.917 -1.900 -6.900 H1D BDA 135 BDA H2B "1H2'" H 0 1 N N N 17.512 10.774 18.802 -2.141 -1.887 -4.420 H2B BDA 136 BDA H2D "2H2'" H 0 1 N N N 19.167 10.209 19.197 -0.789 -0.860 -4.960 H2D BDA 137 BDA H3D "'H3*" H 0 1 N N N 18.582 12.743 17.697 -2.163 1.151 -4.732 H3D BDA 138 BDA HNB "1HN'" H 0 1 N N N 18.010 10.949 16.680 -2.574 1.031 -2.386 HNB BDA 139 BDA HND "2HN'" H 0 1 N N N 19.434 10.073 17.009 -2.481 -0.613 -2.406 HND BDA 140 BDA H4D "'H4*" H 0 1 N N N 20.909 12.961 17.547 -4.502 1.036 -4.022 H4D BDA 141 BDA HO4A "'HO4" H 0 0 N N N 21.268 10.626 19.101 -5.471 -1.027 -3.793 HO4A BDA 142 BDA H5D "'H5*" H 0 1 N N N 19.882 13.880 19.429 -4.003 0.818 -6.449 H5D BDA 143 BDA H6B "1H6'" H 0 1 N N N 22.624 12.631 20.283 -6.355 0.812 -5.668 H6B BDA 144 BDA H6D "2H6'" H 0 1 N N N 21.924 14.071 21.013 -6.156 -0.222 -7.102 H6D BDA 145 BDA H6E "3H6'" H 0 1 N N N 22.489 14.110 19.341 -6.291 -0.957 -5.487 H6E BDA 146 BDA H7B "1H7'" H 0 1 N N N 20.682 11.275 15.606 -0.233 -0.543 -3.198 H7B BDA 147 BDA H7D "2H7'" H 0 1 N N N 19.511 12.525 15.400 -0.333 1.233 -3.176 H7D BDA 148 BDA "H9A'" "'H9A" H 0 0 N N N 20.000 11.631 12.958 -0.160 -1.808 -1.127 "H9A'" BDA 149 BDA "H9B'" "'H9B" H 0 0 N N N 17.783 9.383 15.697 -0.392 2.449 -1.077 "H9B'" BDA 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 BDA C1 C2 DOUB Y N 1 BDA C1 C20 SING Y N 2 BDA C1 H1 SING N N 3 BDA C2 C3 SING Y N 4 BDA C2 H2 SING N N 5 BDA C3 C4 DOUB Y N 6 BDA C3 H3 SING N N 7 BDA C4 O4 SING N N 8 BDA C4 C5 SING Y N 9 BDA O4 C21 SING N N 10 BDA C5 C6 SING N N 11 BDA C5 C20 DOUB Y N 12 BDA C6 O6 DOUB N N 13 BDA C6 C7 SING N N 14 BDA C7 C8 SING Y N 15 BDA C7 C18 DOUB Y N 16 BDA C8 O8 SING N N 17 BDA C8 C9 DOUB Y N 18 BDA O8 HO8 SING N N 19 BDA C9 C10 SING N N 20 BDA C9 C16 SING Y N 21 BDA C10 O10 SING N N 22 BDA C10 C11 SING N N 23 BDA C10 H10 SING N N 24 BDA O10 "C1'" SING N N 25 BDA C11 C12 SING N N 26 BDA C11 H111 SING N N 27 BDA C11 H112 SING N N 28 BDA C12 O12 SING N N 29 BDA C12 C13 SING N N 30 BDA C12 C15 SING N N 31 BDA O12 H12 SING N N 32 BDA C13 O13 DOUB N N 33 BDA C13 C14 SING N N 34 BDA C14 H141 SING N N 35 BDA C14 H142 SING N N 36 BDA C14 H143 SING N N 37 BDA C15 C16 SING N N 38 BDA C15 H151 SING N N 39 BDA C15 H152 SING N N 40 BDA C16 C17 DOUB Y N 41 BDA C17 O17 SING N N 42 BDA C17 C18 SING Y N 43 BDA O17 H17 SING N N 44 BDA C18 C19 SING N N 45 BDA C19 O19 DOUB N N 46 BDA C19 C20 SING N N 47 BDA C21 H211 SING N N 48 BDA C21 H212 SING N N 49 BDA C21 H213 SING N N 50 BDA "C1'" "C2'" SING N N 51 BDA "C1'" "O5'" SING N N 52 BDA "C1'" H1B SING N N 53 BDA "C2'" "C3'" SING N N 54 BDA "C2'" "H2'1" SING N N 55 BDA "C2'" "H2'2" SING N N 56 BDA "C3'" "N3'" SING N N 57 BDA "C3'" "C4'" SING N N 58 BDA "C3'" H3B SING N N 59 BDA "N3'" "C7'" SING N N 60 BDA "N3'" "HN'1" SING N N 61 BDA "N3'" "HN'2" SING N N 62 BDA "C4'" "O4'" SING N N 63 BDA "C4'" "C5'" SING N N 64 BDA "C4'" "H4'" SING N N 65 BDA "O4'" "HO4'" SING N N 66 BDA "C5'" "O5'" SING N N 67 BDA "C5'" "C6'" SING N N 68 BDA "C5'" "H5'" SING N N 69 BDA "C6'" "H6'1" SING N N 70 BDA "C6'" "H6'2" SING N N 71 BDA "C6'" "H6'3" SING N N 72 BDA "C7'" "C8'" SING N N 73 BDA "C7'" "H7'1" SING N N 74 BDA "C7'" "H7'2" SING N N 75 BDA "C8'" C9A DOUB Y N 76 BDA "C8'" C9B SING Y N 77 BDA C9A C1A SING Y N 78 BDA C9A H9A SING N N 79 BDA C9B C1C DOUB Y N 80 BDA C9B H9B SING N N 81 BDA C1B C2B DOUB Y N 82 BDA C1B "CK'" SING Y N 83 BDA C1B "H1'" SING N N 84 BDA C2B C3B SING Y N 85 BDA C2B "H2'" SING N N 86 BDA C3B C4B DOUB Y N 87 BDA C3B "H3'" SING N N 88 BDA C4B O4B SING N N 89 BDA C4B C5B SING Y N 90 BDA O4B "CL'" SING N N 91 BDA C5B C6B SING N N 92 BDA C5B "CK'" DOUB Y N 93 BDA C6B "O6'" DOUB N N 94 BDA C6B C7B SING N N 95 BDA C7B C8B SING Y N 96 BDA C7B "CI'" DOUB Y N 97 BDA C8B "O8'" SING N N 98 BDA C8B "C9'" DOUB Y N 99 BDA "O8'" "HO8'" SING N N 100 BDA "C9'" "CA'" SING N N 101 BDA "C9'" "CG'" SING Y N 102 BDA "CA'" "OA'" SING N N 103 BDA "CA'" "CB'" SING N N 104 BDA "CA'" "H10'" SING N N 105 BDA "OA'" C1D SING N N 106 BDA "CB'" "CC'" SING N N 107 BDA "CB'" "HL'1" SING N N 108 BDA "CB'" "HL'2" SING N N 109 BDA "CC'" "OC'" SING N N 110 BDA "CC'" "CD'" SING N N 111 BDA "CC'" "CF'" SING N N 112 BDA "OC'" "H12'" SING N N 113 BDA "CD'" "OD'" DOUB N N 114 BDA "CD'" "CE'" SING N N 115 BDA "CE'" "HK'1" SING N N 116 BDA "CE'" "HK'2" SING N N 117 BDA "CE'" "HK'3" SING N N 118 BDA "CF'" "CG'" SING N N 119 BDA "CF'" "HJ'1" SING N N 120 BDA "CF'" "HJ'2" SING N N 121 BDA "CG'" "CH'" DOUB Y N 122 BDA "CH'" "OH'" SING N N 123 BDA "CH'" "CI'" SING Y N 124 BDA "OH'" "H17'" SING N N 125 BDA "CI'" "CJ'" SING N N 126 BDA "CJ'" "OJ'" DOUB N N 127 BDA "CJ'" "CK'" SING N N 128 BDA "CL'" "HI'1" SING N N 129 BDA "CL'" "HI'2" SING N N 130 BDA "CL'" "HI'3" SING N N 131 BDA C1D C2D SING N N 132 BDA C1D O5D SING N N 133 BDA C1D H1D SING N N 134 BDA C2D C3D SING N N 135 BDA C2D H2B SING N N 136 BDA C2D H2D SING N N 137 BDA C3D N3D SING N N 138 BDA C3D C4D SING N N 139 BDA C3D H3D SING N N 140 BDA N3D C7D SING N N 141 BDA N3D HNB SING N N 142 BDA N3D HND SING N N 143 BDA C4D O4D SING N N 144 BDA C4D C5D SING N N 145 BDA C4D H4D SING N N 146 BDA O4D HO4A SING N N 147 BDA C5D O5D SING N N 148 BDA C5D C6D SING N N 149 BDA C5D H5D SING N N 150 BDA C6D H6B SING N N 151 BDA C6D H6D SING N N 152 BDA C6D H6E SING N N 153 BDA C7D C8D SING N N 154 BDA C7D H7B SING N N 155 BDA C7D H7D SING N N 156 BDA C8D C1A DOUB Y N 157 BDA C8D C1C SING Y N 158 BDA C1A "H9A'" SING N N 159 BDA 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 BDA 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(O)C(C4)[NH2+]Cc5ccc(cc5)C[NH2+]C%10C(O)C(OC(OC9c8c(O)c7C(=O)c6c(OC)cccc6C(=O)c7c(O)c8CC(O)(C(=O)C)C9)C%10)C" BDA SMILES_CANONICAL CACTVS 3.341 "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH2+]Cc6ccc(C[NH2+][C@H]7C[C@@H](O[C@@H](C)[C@H]7O)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](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O" BDA SMILES CACTVS 3.341 "COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH]([NH2+]Cc6ccc(C[NH2+][CH]7C[CH](O[CH](C)[CH]7O)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](O)[CH](C)O5)c4c(O)c3C(=O)c12)C(C)=O" BDA 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)[NH2+]Cc6ccc(cc6)C[NH2+][C@H]7C[C@@H](O[C@H]([C@H]7O)C)O[C@H]8C[C@@](Cc9c8c(c1c(c9O)C(=O)c2cccc(c2C1=O)OC)O)(C(=O)C)O)O" BDA 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)[NH2+]Cc6ccc(cc6)C[NH2+]C7CC(OC(C7O)C)OC8CC(Cc9c8c(c1c(c9O)C(=O)c2cccc(c2C1=O)OC)O)(C(=O)C)O)O" BDA InChI InChI 1.03 "InChI=1S/C62H64N2O20/c1-25-51(67)35(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)24-64-36-18-42(82-26(2)52(36)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" BDA InChIKey InChI 1.03 HTOLWQNKVYAHLB-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 BDA "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}-3-hydroxy-2-methyltetrahydro-2H-pyran-4-aminium) (non-preferred name)" BDA "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]-3-hydroxy-2-methyl-oxan-4-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]-3-hydroxy-2-methyl-oxan-4-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 BDA "Create component" 1999-07-08 RCSB BDA "Modify descriptor" 2011-06-04 RCSB BDA "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BDA _pdbx_chem_comp_synonyms.name WP631 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##