data_RSD # _chem_comp.id RSD _chem_comp.name "RESPINOMYCIN D" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C51 H75 N2 O22" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2002-11-08 _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 1068.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RSD _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 1N37 _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 RSD O7 O7 O 0 1 N N N 11.413 4.515 12.743 -9.635 2.200 -1.824 O7 RSD 1 RSD O1 O1 O 0 1 N N N 12.839 2.751 11.335 -10.620 3.036 0.634 O1 RSD 2 RSD O4 O4 O 0 1 N N N 13.010 0.668 13.366 -12.681 0.032 0.222 O4 RSD 3 RSD O5 O5 O 0 1 N N N 12.452 3.684 15.338 -9.943 -0.434 0.706 O5 RSD 4 RSD O2 O2 O 0 1 N N N 14.385 4.875 14.810 -8.333 -0.137 -0.953 O2 RSD 5 RSD O12 O12 O 0 1 N N N 15.456 8.149 15.988 -5.043 -0.262 0.659 O12 RSD 6 RSD O9 O9 O 0 1 N N N 15.953 8.936 18.036 -3.482 -1.975 0.902 O9 RSD 7 RSD O52 O52 O 0 1 N N N 16.731 3.769 15.869 -6.299 -3.163 -2.463 O52 RSD 8 RSD O53 O53 O -1 1 N N N 17.793 5.267 16.772 -6.664 -1.089 -2.598 O53 RSD 9 RSD O16 O16 O 0 1 N N N 17.259 13.039 19.317 0.960 -2.132 0.602 O16 RSD 10 RSD O24 O24 O 0 1 N N N 22.099 14.166 16.016 1.337 3.382 -0.627 O24 RSD 11 RSD O22 O22 O 0 1 N N N 18.070 15.444 19.152 2.929 -0.935 1.362 O22 RSD 12 RSD O28 O28 O 0 1 N N N 18.357 17.906 18.717 5.061 1.225 2.437 O28 RSD 13 RSD O23 O23 O 0 1 N N N 17.194 10.812 20.033 -1.065 -3.188 0.017 O23 RSD 14 RSD O35 O35 O 0 1 N N N 19.253 20.551 14.843 8.481 3.454 1.178 O35 RSD 15 RSD O36 O36 O 0 1 N N N 22.245 20.710 17.003 7.729 2.369 -2.245 O36 RSD 16 RSD O33 O33 O 0 1 N N N 14.460 12.915 18.853 0.036 -1.818 3.226 O33 RSD 17 RSD O50 O50 O 0 1 N N N 18.241 21.683 21.430 7.180 -2.312 -1.169 O50 RSD 18 RSD O44 O44 O 0 1 N N N 20.551 23.072 21.746 8.888 -3.355 0.746 O44 RSD 19 RSD O47 O47 O 0 1 N N N 20.083 25.035 19.692 11.414 -1.930 -1.496 O47 RSD 20 RSD O45 O45 O 0 1 N N N 18.172 22.167 18.500 9.856 -0.058 -0.078 O45 RSD 21 RSD O31 O31 O 0 1 N N N 19.816 20.472 18.444 7.656 0.418 -0.679 O31 RSD 22 RSD N10 N10 N 1 1 N N N 16.726 4.791 16.497 -6.622 -2.112 -1.938 N10 RSD 23 RSD N39 N39 N 1 1 N N N 14.708 11.011 16.596 -2.273 -0.179 2.693 N39 RSD 24 RSD C1 C1 C 0 1 N N R 13.243 2.995 12.663 -11.296 1.996 -0.076 C1 RSD 25 RSD C2 C2 C 0 1 N N S 13.020 4.696 14.526 -9.281 0.527 -0.114 C2 RSD 26 RSD C3 C3 C 0 1 N N N 14.762 2.869 12.587 -12.419 2.598 -0.923 C3 RSD 27 RSD C4 C4 C 0 1 N N S 12.587 1.991 13.607 -11.886 0.992 0.921 C4 RSD 28 RSD C5 C5 C 0 1 N N S 12.842 2.357 15.067 -10.743 0.279 1.647 C5 RSD 29 RSD C6 C6 C 0 1 N N N 12.054 1.478 16.034 -9.877 1.314 2.369 C6 RSD 30 RSD C7 C7 C 0 1 N N R 12.785 4.400 13.046 -10.306 1.259 -0.984 C7 RSD 31 RSD C8 C8 C 0 1 N N N 10.858 5.811 12.773 -9.314 1.517 -3.037 C8 RSD 32 RSD C9 C9 C 0 1 N N S 14.712 5.905 15.755 -7.309 -0.646 -0.097 C9 RSD 33 RSD C10 C10 C 0 1 N N S 15.465 5.387 16.977 -6.958 -2.079 -0.512 C10 RSD 34 RSD C11 C11 C 0 1 N N N 15.618 6.610 17.877 -5.754 -2.548 0.312 C11 RSD 35 RSD C12 C12 C 0 1 N N S 16.160 7.853 17.191 -4.621 -1.530 0.162 C12 RSD 36 RSD C13 C13 C 0 1 N N N 14.649 4.371 17.772 -8.152 -2.998 -0.245 C13 RSD 37 RSD C14 C14 C 0 1 N N R 15.422 7.073 15.076 -6.058 0.228 -0.215 C14 RSD 38 RSD C15 C15 C 0 1 N N N 14.714 7.590 13.827 -6.406 1.668 0.167 C15 RSD 39 RSD C16 C16 C 0 1 N N N 18.454 12.755 18.645 0.745 -1.106 -0.247 C16 RSD 40 RSD C17 C17 C 0 1 N N N 20.683 12.104 17.089 -0.133 1.282 -1.403 C17 RSD 41 RSD C18 C18 C 0 1 N N N 19.257 13.774 18.120 1.616 -0.066 -0.288 C18 RSD 42 RSD C19 C19 C 0 1 N N S 18.750 11.414 18.372 -0.452 -1.133 -1.157 C19 RSD 43 RSD C20 C20 C 0 1 N N N 19.878 11.085 17.611 -0.958 0.270 -1.369 C20 RSD 44 RSD C21 C21 C 0 1 N N R 20.360 13.447 17.321 1.349 1.083 -1.230 C21 RSD 45 RSD C22 C22 C 0 1 N N N 18.962 15.130 18.368 2.749 -0.038 0.558 C22 RSD 46 RSD C23 C23 C 0 1 N N R 17.777 10.355 18.834 -1.553 -1.994 -0.555 C23 RSD 47 RSD C24 C24 C 0 1 N N N 21.118 14.457 16.696 1.952 2.337 -0.636 C24 RSD 48 RSD C25 C25 C 0 1 N N N 19.673 16.148 17.701 3.704 1.091 0.485 C25 RSD 49 RSD C26 C26 C 0 1 N N N 21.007 18.130 16.184 5.681 3.006 -0.151 C26 RSD 50 RSD C27 C27 C 0 1 N N N 20.728 15.803 16.847 3.309 2.250 -0.069 C27 RSD 51 RSD C28 C28 C 0 1 N N R 19.324 17.506 17.841 5.088 0.942 1.036 C28 RSD 52 RSD C29 C29 C 0 1 N N N 19.977 18.484 17.064 6.067 1.878 0.363 C29 RSD 53 RSD C30 C30 C 0 1 N N N 21.397 16.788 16.110 4.229 3.428 -0.125 C30 RSD 54 RSD C31 C31 C 0 1 N N R 19.470 19.902 17.173 7.504 1.408 0.340 C31 RSD 55 RSD C32 C32 C 0 1 N N R 16.470 12.019 19.874 -0.181 -2.887 1.087 C32 RSD 56 RSD C33 C33 C 0 1 N N S 15.275 11.769 18.956 -0.901 -2.117 2.189 C33 RSD 57 RSD C34 C34 C 0 1 N N N 18.419 9.029 19.234 -2.500 -2.374 -1.695 C34 RSD 58 RSD C35 C35 C 0 1 N N S 19.955 20.802 16.040 8.458 2.563 0.061 C35 RSD 59 RSD C36 C36 C 0 1 N N S 21.454 20.597 15.841 7.946 3.301 -1.184 C36 RSD 60 RSD C37 C37 C 0 1 N N N 21.678 19.178 15.327 6.631 3.978 -0.813 C37 RSD 61 RSD C38 C38 C 0 1 N N N 21.996 21.738 14.984 8.967 4.354 -1.620 C38 RSD 62 RSD C39 C39 C 0 1 N N S 15.757 11.302 17.586 -1.475 -0.845 1.655 C39 RSD 63 RSD C40 C40 C 0 1 N N S 16.711 10.124 17.766 -2.371 -1.193 0.459 C40 RSD 64 RSD C41 C41 C 0 1 N N N 17.977 21.144 14.735 9.515 2.996 2.051 C41 RSD 65 RSD C42 C42 C 0 1 N N N 14.242 12.246 15.945 -1.446 0.024 3.890 C42 RSD 66 RSD C43 C43 C 0 1 N N N 13.531 10.306 17.125 -2.740 1.121 2.193 C43 RSD 67 RSD C44 C44 C 0 1 N N R 20.176 22.722 20.432 9.431 -2.886 -0.490 C44 RSD 68 RSD C45 C45 C 0 1 N N S 18.775 21.075 19.171 8.532 -0.582 -0.156 C45 RSD 69 RSD C46 C46 C 0 1 N N N 21.498 22.469 19.713 9.552 -4.050 -1.476 C46 RSD 70 RSD C47 C47 C 0 1 N N S 19.352 23.833 19.786 10.815 -2.273 -0.245 C47 RSD 71 RSD C48 C48 C 0 1 N N S 18.859 23.395 18.409 10.659 -1.014 0.611 C48 RSD 72 RSD C49 C49 C 0 1 N N N 17.885 24.406 17.809 9.989 -1.381 1.937 C49 RSD 73 RSD C50 C50 C 0 1 N N R 19.317 21.466 20.544 8.513 -1.806 -1.074 C50 RSD 74 RSD C51 C51 C 0 1 N N N 17.841 20.527 22.132 6.565 -1.650 -2.276 C51 RSD 75 RSD H1 H1 H 0 1 N N N 13.276 3.393 10.771 -11.279 3.462 1.200 H1 RSD 76 RSD H42 2H4 H 0 1 N N N 12.320 0.080 13.684 -13.025 -0.582 0.885 H42 RSD 77 RSD H28 H28 H 0 1 N N N 17.981 17.105 19.087 4.428 0.612 2.834 H28 RSD 78 RSD H36 H36 H 0 1 N N N 22.162 19.890 17.494 7.409 2.877 -3.003 H36 RSD 79 RSD H332 2H33 H 0 0 N N N 14.978 13.640 18.495 0.383 -2.664 3.542 H332 RSD 80 RSD H44 H44 H 0 1 N N N 19.739 23.192 22.244 9.502 -4.021 1.086 H44 RSD 81 RSD H472 2H47 H 0 0 N N N 20.363 25.265 20.581 12.277 -1.544 -1.295 H472 RSD 82 RSD H392 2H39 H 0 0 N N N 15.135 10.445 15.877 -3.068 -0.755 2.927 H392 RSD 83 RSD H2 H2 H 0 1 N N N 12.489 5.623 14.744 -8.763 1.247 0.519 H2 RSD 84 RSD H31A 1H3 H 0 0 N N N 15.039 1.914 12.140 -13.130 3.109 -0.273 H31A RSD 85 RSD H32A 2H3 H 0 0 N N N 15.216 2.917 13.577 -11.997 3.312 -1.631 H32A RSD 86 RSD H33 3H3 H 0 1 N N N 15.182 3.667 11.975 -12.929 1.804 -1.468 H33 RSD 87 RSD H41 1H4 H 0 1 N N N 11.511 2.032 13.438 -12.506 1.520 1.647 H41 RSD 88 RSD H5 H5 H 0 1 N N N 13.902 2.235 15.287 -11.155 -0.419 2.375 H5 RSD 89 RSD H61 1H6 H 0 1 N N N 12.217 1.825 17.054 -9.444 1.998 1.639 H61 RSD 90 RSD H62 2H6 H 0 1 N N N 12.396 0.445 15.955 -10.492 1.875 3.072 H62 RSD 91 RSD H63 3H6 H 0 1 N N N 10.989 1.527 15.804 -9.078 0.806 2.909 H63 RSD 92 RSD H7 H7 H 0 1 N N N 13.345 5.135 12.468 -10.843 0.538 -1.601 H7 RSD 93 RSD H81 1H8 H 0 1 N N N 11.506 6.524 12.264 -10.232 1.164 -3.508 H81 RSD 94 RSD H82 2H8 H 0 1 N N N 10.663 6.158 13.788 -8.798 2.199 -3.713 H82 RSD 95 RSD H83 3H8 H 0 1 N N N 9.899 5.789 12.254 -8.669 0.667 -2.816 H83 RSD 96 RSD H9 H9 H 0 1 N N N 13.798 6.318 16.180 -7.661 -0.641 0.935 H9 RSD 97 RSD H112 2H11 H 0 0 N N N 14.660 6.968 18.254 -6.038 -2.626 1.361 H112 RSD 98 RSD H111 1H11 H 0 0 N N N 16.202 6.333 18.754 -5.421 -3.521 -0.051 H111 RSD 99 RSD H12 H12 H 0 1 N N N 17.209 7.644 16.980 -4.355 -1.436 -0.891 H12 RSD 100 RSD H131 1H13 H 0 0 N N N 14.467 3.470 17.186 -8.404 -2.967 0.815 H131 RSD 101 RSD H132 2H13 H 0 0 N N N 13.683 4.786 18.060 -9.007 -2.662 -0.832 H132 RSD 102 RSD H133 3H13 H 0 0 N N N 15.186 4.084 18.676 -7.895 -4.019 -0.528 H133 RSD 103 RSD H14 H14 H 0 1 N N N 16.440 6.795 14.804 -5.695 0.203 -1.243 H14 RSD 104 RSD H151 1H15 H 0 0 N N N 13.669 7.796 14.057 -6.813 1.687 1.178 H151 RSD 105 RSD H152 2H15 H 0 0 N N N 15.193 8.509 13.488 -5.506 2.282 0.126 H152 RSD 106 RSD H153 3H15 H 0 0 N N N 14.781 6.855 13.025 -7.146 2.061 -0.530 H153 RSD 107 RSD H17 H17 H 0 1 N N N 21.513 11.820 16.458 -0.520 2.279 -1.556 H17 RSD 108 RSD H119 19H1 H 0 0 N N N 19.553 11.065 19.062 -0.158 -1.553 -2.119 H119 RSD 109 RSD H20 H20 H 0 1 N N N 20.121 10.064 17.357 -2.017 0.442 -1.496 H20 RSD 110 RSD H221 21H2 H 0 0 N N N 20.839 13.664 18.304 1.807 0.878 -2.198 H221 RSD 111 RSD H228 28H2 H 0 0 N N N 19.217 16.467 18.231 5.420 -0.085 0.888 H228 RSD 112 RSD H30 H30 H 0 1 N N N 22.483 16.728 16.357 4.010 4.008 -1.021 H30 RSD 113 RSD H301 1H30 H 0 0 N N N 21.390 16.483 15.037 4.058 4.053 0.752 H301 RSD 114 RSD H31 H31 H 0 1 N N N 18.381 19.885 17.131 7.751 0.967 1.306 H31 RSD 115 RSD H32 H32 H 0 1 N N N 16.096 12.347 20.845 0.183 -3.825 1.505 H32 RSD 116 RSD H331 1H33 H 0 0 N N N 14.698 10.972 19.425 -1.702 -2.737 2.592 H331 RSD 117 RSD H341 1H34 H 0 0 N N N 19.195 9.225 19.975 -3.277 -3.037 -1.316 H341 RSD 118 RSD H342 2H34 H 0 0 N N N 18.857 8.530 18.370 -2.958 -1.472 -2.102 H342 RSD 119 RSD H343 3H34 H 0 0 N N N 17.678 8.367 19.682 -1.939 -2.882 -2.479 H343 RSD 120 RSD H35 H35 H 0 1 N N N 19.794 21.845 16.314 9.461 2.178 -0.125 H35 RSD 121 RSD H371 1H37 H 0 0 N N N 22.749 18.977 15.293 6.834 4.801 -0.128 H371 RSD 122 RSD H372 2H37 H 0 0 N N N 21.300 19.099 14.308 6.166 4.374 -1.716 H372 RSD 123 RSD H381 1H38 H 0 0 N N N 21.812 22.646 15.558 9.913 3.867 -1.854 H381 RSD 124 RSD H382 2H38 H 0 0 N N N 21.479 21.779 14.025 8.597 4.874 -2.504 H382 RSD 125 RSD H383 3H38 H 0 0 N N N 23.067 21.614 14.827 9.116 5.071 -0.812 H383 RSD 126 RSD H391 1H39 H 0 0 N N N 16.369 12.114 17.193 -0.670 -0.186 1.331 H391 RSD 127 RSD H40 H40 H 0 1 N N N 17.223 9.973 16.815 -2.732 -0.276 -0.006 H40 RSD 128 RSD H411 1H41 H 0 0 N N N 18.037 22.226 14.852 9.571 3.648 2.922 H411 RSD 129 RSD H412 2H41 H 0 0 N N N 17.272 20.743 15.463 9.295 1.978 2.372 H412 RSD 130 RSD H413 3H41 H 0 0 N N N 17.590 20.933 13.738 10.469 3.012 1.523 H413 RSD 131 RSD H421 1H42 H 0 0 N N N 15.091 12.772 15.509 -1.959 0.699 4.575 H421 RSD 132 RSD H422 2H42 H 0 0 N N N 13.751 12.884 16.680 -1.277 -0.934 4.382 H422 RSD 133 RSD H423 3H42 H 0 0 N N N 13.530 11.992 15.160 -0.489 0.458 3.601 H423 RSD 134 RSD H431 1H43 H 0 0 N N N 13.844 9.379 17.604 -3.420 0.965 1.356 H431 RSD 135 RSD H432 2H43 H 0 0 N N N 12.842 10.076 16.313 -3.260 1.651 2.991 H432 RSD 136 RSD H433 3H43 H 0 0 N N N 13.030 10.942 17.856 -1.885 1.711 1.862 H433 RSD 137 RSD H45 H45 H 0 1 N N N 17.993 20.331 19.324 8.198 -0.872 0.840 H45 RSD 138 RSD H461 1H46 H 0 0 N N N 22.146 23.341 19.795 10.217 -4.809 -1.062 H461 RSD 139 RSD H462 2H46 H 0 0 N N N 21.346 22.280 18.650 8.568 -4.484 -1.649 H462 RSD 140 RSD H463 3H46 H 0 0 N N N 21.998 21.605 20.151 9.960 -3.686 -2.419 H463 RSD 141 RSD H471 1H47 H 0 0 N N N 18.482 24.022 20.415 11.445 -2.993 0.277 H471 RSD 142 RSD H48 H48 H 0 1 N N N 19.708 23.326 17.729 11.643 -0.586 0.808 H48 RSD 143 RSD H491 1H49 H 0 0 N N N 18.397 25.344 17.594 8.996 -1.784 1.742 H491 RSD 144 RSD H492 2H49 H 0 0 N N N 17.069 24.600 18.505 10.591 -2.129 2.453 H492 RSD 145 RSD H493 3H49 H 0 0 N N N 17.475 24.012 16.879 9.904 -0.490 2.559 H493 RSD 146 RSD H50 H50 H 0 1 N N N 19.952 20.659 20.910 8.867 -1.524 -2.066 H50 RSD 147 RSD H511 1H51 H 0 0 N N N 18.661 20.157 22.748 7.126 -1.865 -3.186 H511 RSD 148 RSD H512 2H51 H 0 0 N N N 17.525 19.731 21.459 5.541 -2.005 -2.389 H512 RSD 149 RSD H513 3H51 H 0 0 N N N 17.011 20.781 22.791 6.559 -0.575 -2.098 H513 RSD 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 RSD O7 C7 SING N N 1 RSD O7 C8 SING N N 2 RSD O1 C1 SING N N 3 RSD O1 H1 SING N N 4 RSD O4 C4 SING N N 5 RSD O4 H42 SING N N 6 RSD O5 C2 SING N N 7 RSD O5 C5 SING N N 8 RSD O2 C2 SING N N 9 RSD O2 C9 SING N N 10 RSD O12 C12 SING N N 11 RSD O12 C14 SING N N 12 RSD O9 C12 SING N N 13 RSD O9 C40 SING N N 14 RSD O52 N10 DOUB N N 15 RSD O53 N10 SING N N 16 RSD O16 C16 SING N N 17 RSD O16 C32 SING N N 18 RSD O24 C24 DOUB N N 19 RSD O22 C22 DOUB N N 20 RSD O28 C28 SING N N 21 RSD O28 H28 SING N N 22 RSD O23 C23 SING N N 23 RSD O23 C32 SING N N 24 RSD O35 C35 SING N N 25 RSD O35 C41 SING N N 26 RSD O36 C36 SING N N 27 RSD O36 H36 SING N N 28 RSD O33 C33 SING N N 29 RSD O33 H332 SING N N 30 RSD O50 C50 SING N N 31 RSD O50 C51 SING N N 32 RSD O44 C44 SING N N 33 RSD O44 H44 SING N N 34 RSD O47 C47 SING N N 35 RSD O47 H472 SING N N 36 RSD O45 C45 SING N N 37 RSD O45 C48 SING N N 38 RSD O31 C31 SING N N 39 RSD O31 C45 SING N N 40 RSD N10 C10 SING N N 41 RSD N39 C39 SING N N 42 RSD N39 C42 SING N N 43 RSD N39 C43 SING N N 44 RSD N39 H392 SING N N 45 RSD C1 C3 SING N N 46 RSD C1 C4 SING N N 47 RSD C1 C7 SING N N 48 RSD C2 C7 SING N N 49 RSD C2 H2 SING N N 50 RSD C3 H31A SING N N 51 RSD C3 H32A SING N N 52 RSD C3 H33 SING N N 53 RSD C4 C5 SING N N 54 RSD C4 H41 SING N N 55 RSD C5 C6 SING N N 56 RSD C5 H5 SING N N 57 RSD C6 H61 SING N N 58 RSD C6 H62 SING N N 59 RSD C6 H63 SING N N 60 RSD C7 H7 SING N N 61 RSD C8 H81 SING N N 62 RSD C8 H82 SING N N 63 RSD C8 H83 SING N N 64 RSD C9 C10 SING N N 65 RSD C9 C14 SING N N 66 RSD C9 H9 SING N N 67 RSD C10 C11 SING N N 68 RSD C10 C13 SING N N 69 RSD C11 C12 SING N N 70 RSD C11 H112 SING N N 71 RSD C11 H111 SING N N 72 RSD C12 H12 SING N N 73 RSD C13 H131 SING N N 74 RSD C13 H132 SING N N 75 RSD C13 H133 SING N N 76 RSD C14 C15 SING N N 77 RSD C14 H14 SING N N 78 RSD C15 H151 SING N N 79 RSD C15 H152 SING N N 80 RSD C15 H153 SING N N 81 RSD C16 C18 DOUB N N 82 RSD C16 C19 SING N N 83 RSD C17 C20 DOUB N N 84 RSD C17 C21 SING N N 85 RSD C17 H17 SING N N 86 RSD C18 C21 SING N N 87 RSD C18 C22 SING N N 88 RSD C19 C20 SING N N 89 RSD C19 C23 SING N N 90 RSD C19 H119 SING N N 91 RSD C20 H20 SING N N 92 RSD C21 C24 SING N N 93 RSD C21 H221 SING N N 94 RSD C22 C25 SING N N 95 RSD C23 C34 SING N N 96 RSD C23 C40 SING N N 97 RSD C24 C27 SING N N 98 RSD C25 C27 DOUB N N 99 RSD C25 C28 SING N N 100 RSD C26 C29 DOUB N N 101 RSD C26 C30 SING N N 102 RSD C26 C37 SING N N 103 RSD C27 C30 SING N N 104 RSD C28 C29 SING N N 105 RSD C28 H228 SING N N 106 RSD C29 C31 SING N N 107 RSD C30 H30 SING N N 108 RSD C30 H301 SING N N 109 RSD C31 C35 SING N N 110 RSD C31 H31 SING N N 111 RSD C32 C33 SING N N 112 RSD C32 H32 SING N N 113 RSD C33 C39 SING N N 114 RSD C33 H331 SING N N 115 RSD C34 H341 SING N N 116 RSD C34 H342 SING N N 117 RSD C34 H343 SING N N 118 RSD C35 C36 SING N N 119 RSD C35 H35 SING N N 120 RSD C36 C37 SING N N 121 RSD C36 C38 SING N N 122 RSD C37 H371 SING N N 123 RSD C37 H372 SING N N 124 RSD C38 H381 SING N N 125 RSD C38 H382 SING N N 126 RSD C38 H383 SING N N 127 RSD C39 C40 SING N N 128 RSD C39 H391 SING N N 129 RSD C40 H40 SING N N 130 RSD C41 H411 SING N N 131 RSD C41 H412 SING N N 132 RSD C41 H413 SING N N 133 RSD C42 H421 SING N N 134 RSD C42 H422 SING N N 135 RSD C42 H423 SING N N 136 RSD C43 H431 SING N N 137 RSD C43 H432 SING N N 138 RSD C43 H433 SING N N 139 RSD C44 C46 SING N N 140 RSD C44 C47 SING N N 141 RSD C44 C50 SING N N 142 RSD C45 C50 SING N N 143 RSD C45 H45 SING N N 144 RSD C46 H461 SING N N 145 RSD C46 H462 SING N N 146 RSD C46 H463 SING N N 147 RSD C47 C48 SING N N 148 RSD C47 H471 SING N N 149 RSD C48 C49 SING N N 150 RSD C48 H48 SING N N 151 RSD C49 H491 SING N N 152 RSD C49 H492 SING N N 153 RSD C49 H493 SING N N 154 RSD C50 H50 SING N N 155 RSD C51 H511 SING N N 156 RSD C51 H512 SING N N 157 RSD C51 H513 SING N N 158 # 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 RSD SMILES ACDLabs 10.04 "[O-][N+](=O)C2(C)CC(OC(C)C2OC1OC(C)C(O)C(O)(C)C1OC)OC5C(C(O)C4OC3=C6C(=O)C9=C(C(=O)C6C=CC3C5(O4)C)CC8=C(C(OC7OC(C)C(O)C(O)(C)C7OC)C(OC)C(O)(C)C8)C9O)[NH+](C)C" RSD SMILES_CANONICAL CACTVS 3.341 ;CO[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@@]1(C)O)O[C@H]2[C@H](OC)[C@@](C)(O)CC3=C2[C@@H](O)C4=C(C3)C(=O)[C@@H]5C=C[C@H]6C(=C5C4=O)O[C@@H]7O[C@@]6(C)[C@@H](O[C@H]8C[C@@](C)([C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@](C)(O)[C@H]9OC)[C@@H](C)O8)[N+]([O-])=O)[C@H]([C@@H]7O)[NH+](C)C ; RSD SMILES CACTVS 3.341 "CO[CH]1[CH](O[CH](C)[CH](O)[C]1(C)O)O[CH]2[CH](OC)[C](C)(O)CC3=C2[CH](O)C4=C(C3)C(=O)[CH]5C=C[CH]6C(=C5C4=O)O[CH]7O[C]6(C)[CH](O[CH]8C[C](C)([CH](O[CH]9O[CH](C)[CH](O)[C](C)(O)[CH]9OC)[CH](C)O8)[N+]([O-])=O)[CH]([CH]7O)[NH+](C)C" RSD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 ;C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@](CC3=C2C(C4=C(C3)C(=O)C5C=CC6C(=C5C4=O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@]6(O7)C)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@]([C@H]([C@@H](O9)C)O)(C)O)OC)(C)[N+](=O)[O-])[NH+](C)C)O)O)(C)O)OC)OC)(C)O)O ; RSD SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)OC2C(C(CC3=C2C(C4=C(C3)C(=O)C5C=CC6C(=C5C4=O)OC7C(C(C(C6(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)C)O)(C)O)OC)(C)[N+](=O)[O-])[NH+](C)C)O)O)(C)O)OC)OC)(C)O)O" RSD InChI InChI 1.03 ;InChI=1S/C51H74N2O22/c1-19-37(58)49(6,61)42(66-12)45(69-19)73-36-27-22(17-48(5,60)41(36)65-11)16-24-28(32(27)55)33(56)29-23(31(24)54)14-15-25-35(29)72-44-34(57)30(52(9)10)40(51(25,8)75-44)71-26-18-47(4,53(63)64)39(21(3)68-26)74-46-43(67-13)50(7,62)38(59)20(2)70-46/h14-15,19-21,23,25-26,30,32,34,36-46,55,57-62H,16-18H2,1-13H3/p+1/t19-,20-,21+,23+,25-,26-,30-,32+,34-,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-,46-,47-,48-,49+,50+,51+/m0/s1 ; RSD InChIKey InChI 1.03 FSWSNADWNSVMLC-CABLNRLVSA-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 RSD "SYSTEMATIC NAME" ACDLabs 10.04 ;(2R,3S,4S,5S,6R,6aS,8aR,12S,13S,14R,15R)-14-[(6-deoxy-3-C-methyl-2-O-methyl-alpha-L-mannopyranosyl)oxy]-3,12,15-trihydroxy-13-methoxy-N,N,6,12-tetramethyl-9,16-dioxo-5-{[2,3,6-trideoxy-4-O-(6-deoxy-3-C-methyl-2-O-methyl-alpha-L-mannopyranosyl)-3-methyl-3-nitro-beta-D-ribo-hexopyranosyl]oxy}-3,4,5,6,6a,8a,9,10,11,12,13,14,15,16-tetradecahydro-2H-2,6-epoxytetraceno[1,2-b]oxocin-4-aminium ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RSD "Create component" 2002-11-08 RCSB RSD "Modify descriptor" 2011-06-04 RCSB #