data_4JF # _chem_comp.id 4JF _chem_comp.name ;(1R,1'R,2S,2'S,3R,3'R,5aR,10aR,11a'S)-2'-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11 '-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethylamino)-beta-L-arabino -hexopyranosyl]oxy}[2,2',3,3',4,4',5,5',5a,8,10,10',10a,11a'-tetradecahydro-1H,1'H-[3,3'-bibenzo[b]fluorene]]-2-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C68 H90 N6 O24" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Lomaiviticin A" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-18 _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 1375.468 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4JF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2N96 _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 4JF C1 C1 C 0 1 Y N N 26.462 26.387 22.913 5.398 6.412 -0.972 C1 4JF 1 4JF C2 C2 C 0 1 Y N N 26.277 26.475 24.267 5.025 5.432 -1.890 C2 4JF 2 4JF C3 C3 C 0 1 Y N N 25.689 27.590 24.856 4.373 4.281 -1.449 C3 4JF 3 4JF C4 C4 C 0 1 Y N N 25.178 28.606 24.065 4.097 4.118 -0.073 C4 4JF 4 4JF C5 C5 C 0 1 Y N N 25.403 28.594 22.685 4.478 5.113 0.831 C5 4JF 5 4JF C6 C6 C 0 1 Y N N 26.112 27.511 22.148 5.132 6.253 0.371 C6 4JF 6 4JF C9 C9 C 0 1 N N N 24.361 29.733 24.627 3.409 2.898 0.413 C9 4JF 7 4JF C10 C10 C 0 1 N N N 25.452 27.655 26.301 3.973 3.234 -2.424 C10 4JF 8 4JF C11 C11 C 0 1 N N N 24.265 29.784 26.010 2.513 2.234 -0.583 C11 4JF 9 4JF C12 C12 C 0 1 N N N 24.860 28.808 26.824 2.804 2.420 -2.031 C12 4JF 10 4JF O13 O13 O 0 1 N N N 23.925 30.685 23.945 3.562 2.468 1.540 O13 4JF 11 4JF O14 O14 O 0 1 N N N 25.751 26.696 27.035 4.566 3.059 -3.473 O14 4JF 12 4JF O15 O15 O 0 1 N N N 24.915 29.563 21.797 4.216 4.967 2.154 O15 4JF 13 4JF O17 O17 O 0 1 N N N 26.688 25.412 25.006 5.295 5.598 -3.209 O17 4JF 14 4JF C19 C19 C 0 1 N N N 23.721 30.786 26.910 1.454 1.421 -0.439 C19 4JF 15 4JF C20 C20 C 0 1 N N S 24.074 30.438 28.214 0.892 1.124 -1.828 C20 4JF 16 4JF C21 C21 C 0 1 N N N 24.837 29.278 28.126 1.881 1.751 -2.786 C21 4JF 17 4JF C22 C22 C 0 1 N N N 23.126 32.064 26.629 0.847 0.812 0.690 C22 4JF 18 4JF N23 N23 N 0 1 N N N 25.436 28.779 29.146 1.857 1.665 -4.132 N23 4JF 19 4JF N24 N24 N 0 1 N N N 25.954 28.364 30.081 2.761 2.369 -4.877 N24 4JF 20 4JF O25 O25 O 0 1 N N N 25.323 31.917 29.499 2.185 -0.869 -2.180 O25 4JF 21 4JF C26 C26 C 0 1 N N R 23.323 33.137 27.651 -0.267 -0.152 0.297 C26 4JF 22 4JF C28 C28 C 0 1 N N S 23.014 32.528 29.103 0.247 -1.093 -0.785 C28 4JF 23 4JF C29 C29 C 0 1 N N R 23.950 31.349 29.395 0.853 -0.391 -1.989 C29 4JF 24 4JF C31 C31 C 0 1 N N N 21.455 32.239 29.146 -0.917 -1.963 -1.265 C31 4JF 25 4JF C34 C34 C 0 1 N N N 21.027 30.910 29.893 -0.411 -2.963 -2.306 C34 4JF 26 4JF O38 O38 O 0 1 N N N 22.393 32.304 25.669 1.178 1.032 1.838 O38 4JF 27 4JF C39 C39 C 0 1 N N R 24.689 33.870 27.461 -0.696 -0.964 1.520 C39 4JF 28 4JF C41 C41 C 0 1 N N N 25.774 33.019 26.720 -1.406 -0.058 2.512 C41 4JF 29 4JF C42 C42 C 0 1 N N S 24.588 35.341 26.837 -1.664 -2.070 1.090 C42 4JF 30 4JF O43 O43 O 0 1 N N N 26.490 32.252 27.324 -0.871 0.341 3.520 O43 4JF 31 4JF C44 C44 C 0 1 N N N 25.828 33.201 25.384 -2.808 0.306 2.155 C44 4JF 32 4JF C45 C45 C 0 1 N N N 25.117 34.189 24.633 -3.490 -0.380 1.109 C45 4JF 33 4JF C46 C46 C 0 1 N N R 24.263 35.265 25.316 -2.833 -1.486 0.296 C46 4JF 34 4JF C48 C48 C 0 1 N N N 26.019 36.023 27.071 -2.204 -2.780 2.334 C48 4JF 35 4JF C51 C51 C 0 1 N N N 26.471 37.099 26.133 -3.342 -3.720 1.931 C51 4JF 36 4JF O55 O55 O 0 1 N N N 22.890 34.856 25.031 -2.350 -0.949 -0.937 O55 4JF 37 4JF C56 C56 C 0 1 N N N 25.532 34.163 23.326 -4.745 0.098 0.951 C56 4JF 38 4JF C57 C57 C 0 1 N N R 26.408 33.103 23.208 -4.964 1.140 2.016 C57 4JF 39 4JF C58 C58 C 0 1 N N N 26.650 32.503 24.412 -3.587 1.302 2.655 C58 4JF 40 4JF C59 C59 C 0 1 N N N 26.952 32.524 21.979 -5.314 2.488 1.426 C59 4JF 41 4JF C60 C60 C 0 1 N N N 27.538 31.361 24.614 -3.302 2.390 3.503 C60 4JF 42 4JF O61 O61 O 0 1 N N N 26.595 33.045 20.968 -5.842 2.591 0.337 O61 4JF 43 4JF O62 O62 O 0 1 N N N 27.906 30.842 25.686 -2.257 2.492 4.116 O62 4JF 44 4JF C63 C63 C 0 1 N N N 28.893 29.410 20.975 -4.862 6.122 2.401 C63 4JF 45 4JF C64 C64 C 0 1 N N N 29.011 28.819 22.229 -4.093 5.876 3.659 C64 4JF 46 4JF C65 C65 C 0 1 N N N 28.547 29.360 23.410 -3.893 4.694 4.175 C65 4JF 47 4JF C66 C66 C 0 1 N N R 28.018 30.650 23.343 -4.411 3.426 3.587 C66 4JF 48 4JF C67 C67 C 0 1 N N N 27.861 31.315 22.116 -4.992 3.631 2.211 C67 4JF 49 4JF C68 C68 C 0 1 N N N 28.309 30.677 20.914 -5.217 4.848 1.702 C68 4JF 50 4JF O71 O71 O 0 1 N N N 28.658 28.646 24.601 -3.168 4.617 5.320 O71 4JF 51 4JF O73 O73 O 0 1 N N N 27.949 31.205 19.707 -5.797 4.931 0.490 O73 4JF 52 4JF N75 N75 N 0 1 N N N 25.180 34.981 22.357 -5.647 -0.292 0.001 N75 4JF 53 4JF N76 N76 N 0 1 N N N 24.808 35.760 21.660 -5.286 -1.204 -0.950 N76 4JF 54 4JF C77 C77 C 0 1 N N S 25.837 31.515 33.129 4.071 -0.435 0.899 C77 4JF 55 4JF C78 C78 C 0 1 N N R 25.905 32.144 30.830 3.148 -0.273 -1.308 C78 4JF 56 4JF C79 C79 C 0 1 N N N 27.345 31.661 30.634 4.536 -0.356 -1.948 C79 4JF 57 4JF C80 C80 C 0 1 N N S 28.120 31.910 31.942 5.570 0.231 -0.982 C80 4JF 58 4JF C81 C81 C 0 1 N N R 27.401 31.314 33.129 5.497 -0.524 0.348 C81 4JF 59 4JF O88 O88 O 0 1 N N N 25.308 31.291 31.842 3.157 -0.969 -0.061 O88 4JF 60 4JF C89 C89 C 0 1 N N N 25.157 30.563 34.159 3.975 -1.238 2.198 C89 4JF 61 4JF N93 N93 N 0 1 N N N 27.894 31.785 34.496 6.432 0.078 1.307 N93 4JF 62 4JF O94 O94 O 0 1 N N N 29.436 31.434 31.934 6.879 0.092 -1.540 O94 4JF 63 4JF C96 C96 C 0 1 N N N 27.657 33.223 34.809 7.813 0.010 0.810 C96 4JF 64 4JF C0A C0A C 0 1 N N N 29.127 31.090 35.005 6.052 1.463 1.615 C0A 4JF 65 4JF C4A C4A C 0 1 N N R 21.968 35.813 24.558 -3.342 -0.862 -1.962 C4A 4JF 66 4JF C5A C5A C 0 1 N N N 20.827 35.100 23.847 -2.660 -0.664 -3.318 C5A 4JF 67 4JF C6A C6A C 0 1 N N S 19.700 36.036 23.508 -3.731 -0.511 -4.402 C6A 4JF 68 4JF C7A C7A C 0 1 N N R 20.318 37.053 22.453 -4.649 0.659 -4.036 C7A 4JF 69 4JF C8A C8A C 0 1 N N S 21.584 37.718 23.062 -5.255 0.409 -2.653 C8A 4JF 70 4JF O5B O5B O 0 1 N N N 22.459 36.656 23.561 -4.205 0.246 -1.697 O5B 4JF 71 4JF O6B O6B O 0 1 N N N 18.597 35.314 22.988 -3.104 -0.254 -5.660 O6B 4JF 72 4JF N8B N8B N 0 1 N N N 19.215 37.986 22.020 -5.725 0.768 -5.031 N8B 4JF 73 4JF C9B C9B C 0 1 N N N 18.949 39.181 22.928 -5.179 1.009 -6.373 C9B 4JF 74 4JF C3C C3C C 0 1 N N N 19.486 38.595 20.620 -6.579 -0.427 -5.016 C3C 4JF 75 4JF C7C C7C C 0 1 N N N 22.392 38.600 22.027 -6.126 1.602 -2.254 C7C 4JF 76 4JF O1D O1D O 0 1 N N N 23.598 36.037 27.622 -0.967 -3.015 0.275 O1D 4JF 77 4JF O2D O2D O 0 1 N N N 23.215 33.699 30.057 1.241 -1.944 -0.212 O2D 4JF 78 4JF C3D C3D C 0 1 N N S 23.053 33.453 31.464 0.708 -3.050 0.520 C3D 4JF 79 4JF C4D C4D C 0 1 N N N 23.699 34.484 32.442 1.817 -4.074 0.778 C4D 4JF 80 4JF C6D C6D C 0 1 N N S 22.938 35.834 32.636 2.907 -3.428 1.640 C6D 4JF 81 4JF C9D C9D C 0 1 N N S 20.922 34.667 31.611 1.150 -1.935 2.596 C9D 4JF 82 4JF C0E C0E C 0 1 N N S 21.383 35.635 32.690 2.277 -2.913 2.938 C0E 4JF 83 4JF O4E O4E O 0 1 N N N 21.642 33.493 31.791 0.187 -2.589 1.768 O4E 4JF 84 4JF C5E C5E C 0 1 N N N 19.422 34.239 31.766 0.477 -1.462 3.886 C5E 4JF 85 4JF O9E O9E O 0 1 N N N 20.869 36.950 32.447 3.270 -2.245 3.718 O9E 4JF 86 4JF O1F O1F O 0 1 N N N 23.425 36.423 33.862 3.910 -4.398 1.947 O1F 4JF 87 4JF C2F C2F C 0 1 N N N 24.766 37.094 33.703 5.028 -4.379 1.056 C2F 4JF 88 4JF C6F C6F C 0 1 N N S 23.264 37.445 27.305 -1.783 -4.089 -0.197 C6F 4JF 89 4JF C7F C7F C 0 1 N N N 21.789 37.738 27.673 -1.048 -4.836 -1.313 C7F 4JF 90 4JF C9F C9F C 0 1 N N S 21.611 37.870 29.179 0.240 -5.443 -0.748 C9F 4JF 91 4JF C2G C2G C 0 1 N N S 24.084 38.391 29.399 -0.884 -5.552 1.477 C2G 4JF 92 4JF C3G C3G C 0 1 N N S 22.686 38.824 29.720 -0.113 -6.358 0.428 C3G 4JF 93 4JF O7G O7G O 0 1 N N N 24.112 38.425 27.950 -2.053 -4.990 0.879 O7G 4JF 94 4JF O8G O8G O 0 1 N N N 22.534 38.893 31.089 1.086 -6.874 1.009 O8G 4JF 95 4JF O0H O0H O 0 1 N N N 20.242 38.365 29.513 0.896 -6.204 -1.765 O0H 4JF 96 4JF C1H C1H C 0 1 N N N 19.254 37.279 29.499 1.906 -5.481 -2.472 C1H 4JF 97 4JF C5H C5H C 0 1 N N N 25.149 39.406 29.799 -1.293 -6.473 2.629 C5H 4JF 98 4JF H7 H7 H 0 1 N N N 26.859 25.493 22.454 5.903 7.303 -1.316 H7 4JF 99 4JF H8 H8 H 0 1 N N N 26.400 27.542 21.107 5.426 7.021 1.070 H8 4JF 100 4JF H16 H16 H 0 1 N N N 24.436 30.225 22.282 4.920 4.526 2.648 H16 4JF 101 4JF H18 H18 H 0 1 N N N 26.477 25.561 25.920 6.154 5.246 -3.481 H18 4JF 102 4JF H1 H1 H 0 1 N N N 23.133 29.908 28.421 -0.103 1.553 -1.946 H1 4JF 103 4JF H2 H2 H 0 1 N N N 25.019 27.888 28.968 1.199 1.104 -4.571 H2 4JF 104 4JF H3 H3 H 0 1 N N N 26.490 27.556 29.835 2.570 2.271 -5.863 H3 4JF 105 4JF H4 H4 H 0 1 N N N 26.560 29.062 30.464 2.774 3.341 -4.606 H4 4JF 106 4JF H27 H27 H 0 1 N N N 22.544 33.893 27.474 -1.118 0.412 -0.084 H27 4JF 107 4JF H30 H30 H 0 1 N N N 23.651 30.810 30.306 0.263 -0.635 -2.873 H30 4JF 108 4JF H33 H33 H 0 1 N N N 20.968 33.085 29.653 -1.340 -2.504 -0.418 H33 4JF 109 4JF H32 H32 H 0 1 N N N 21.094 32.176 28.109 -1.684 -1.330 -1.711 H32 4JF 110 4JF H37 H37 H 0 1 N N N 19.932 30.809 29.863 0.239 -3.693 -1.824 H37 4JF 111 4JF H35 H35 H 0 1 N N N 21.489 30.045 29.395 -1.259 -3.475 -2.760 H35 4JF 112 4JF H36 H36 H 0 1 N N N 21.363 30.953 30.940 0.148 -2.432 -3.077 H36 4JF 113 4JF H40 H40 H 0 1 N N N 25.082 34.020 28.477 0.181 -1.408 1.992 H40 4JF 114 4JF H47 H47 H 0 1 N N N 24.473 36.242 24.856 -3.564 -2.269 0.090 H47 4JF 115 4JF H50 H50 H 0 1 N N N 26.770 35.220 27.027 -1.404 -3.356 2.799 H50 4JF 116 4JF H49 H49 H 0 1 N N N 26.007 36.459 28.081 -2.577 -2.039 3.041 H49 4JF 117 4JF H53 H53 H 0 1 N N N 27.467 37.455 26.435 -4.177 -3.135 1.546 H53 4JF 118 4JF H52 H52 H 0 1 N N N 26.520 36.697 25.110 -2.991 -4.405 1.159 H52 4JF 119 4JF H54 H54 H 0 1 N N N 25.758 37.936 26.164 -3.668 -4.289 2.801 H54 4JF 120 4JF H5 H5 H 0 1 N N N 27.279 33.764 23.322 -5.704 0.811 2.746 H5 4JF 121 4JF H69 H69 H 0 1 N N N 28.288 28.737 20.349 -5.779 6.659 2.645 H69 4JF 122 4JF H6 H6 H 0 1 N N N 29.905 29.493 20.553 -4.260 6.736 1.732 H6 4JF 123 4JF H70 H70 H 0 1 N N N 29.505 27.860 22.282 -3.676 6.729 4.174 H70 4JF 124 4JF H9 H9 H 0 1 N N N 29.022 31.083 23.465 -5.202 3.040 4.230 H9 4JF 125 4JF H72 H72 H 0 1 N N N 28.426 29.208 25.331 -2.862 5.473 5.650 H72 4JF 126 4JF H74 H74 H 0 1 N N N 27.396 31.965 19.846 -5.952 5.818 0.137 H74 4JF 127 4JF H10 H10 H 0 1 N N N 24.753 34.245 21.832 -6.543 0.079 0.003 H10 4JF 128 4JF H11 H11 H 0 1 N N N 25.097 35.540 20.728 -6.073 -1.452 -1.530 H11 4JF 129 4JF H12 H12 H 0 1 N N N 23.809 35.793 21.700 -4.519 -0.860 -1.508 H12 4JF 130 4JF H82 H82 H 0 1 N N N 25.634 32.550 33.441 3.823 0.608 1.097 H82 4JF 131 4JF H87 H87 H 0 1 N N N 25.880 33.206 31.114 2.887 0.772 -1.140 H87 4JF 132 4JF H84 H84 H 0 1 N N N 27.348 30.587 30.398 4.781 -1.398 -2.154 H84 4JF 133 4JF H83 H83 H 0 1 N N N 27.816 32.218 29.811 4.543 0.212 -2.878 H83 4JF 134 4JF H85 H85 H 0 1 N N N 28.144 32.999 32.093 5.355 1.287 -0.814 H85 4JF 135 4JF H86 H86 H 0 1 N N N 27.569 30.228 33.091 5.761 -1.570 0.188 H86 4JF 136 4JF H92 H92 H 0 1 N N N 25.576 30.745 35.160 4.748 -0.904 2.890 H92 4JF 137 4JF H91 H91 H 0 1 N N N 24.074 30.754 34.175 2.994 -1.085 2.648 H91 4JF 138 4JF H90 H90 H 0 1 N N N 25.341 29.518 33.869 4.114 -2.297 1.981 H90 4JF 139 4JF H95 H95 H 0 1 N N N 29.847 31.623 32.769 6.995 0.541 -2.388 H95 4JF 140 4JF H97 H97 H 0 1 N N N 28.049 33.450 35.811 7.907 0.622 -0.087 H97 4JF 141 4JF H98 H98 H 0 1 N N N 28.169 33.850 34.064 8.494 0.382 1.576 H98 4JF 142 4JF H99 H99 H 0 1 N N N 26.577 33.431 34.783 8.063 -1.024 0.573 H99 4JF 143 4JF H2A H2A H 0 1 N N N 29.399 31.498 35.990 5.019 1.487 1.963 H2A 4JF 144 4JF H1A H1A H 0 1 N N N 28.928 30.012 35.097 6.707 1.856 2.392 H1A 4JF 145 4JF H3A H3A H 0 1 N N N 29.956 31.251 34.300 6.146 2.074 0.717 H3A 4JF 146 4JF H1B H1B H 0 1 N N N 21.557 36.398 25.394 -3.927 -1.782 -1.980 H1B 4JF 147 4JF H0B H0B H 0 1 N N N 20.443 34.304 24.502 -2.043 0.234 -3.287 H0B 4JF 148 4JF H9A H9A H 0 1 N N N 21.211 34.655 22.917 -2.035 -1.528 -3.541 H9A 4JF 149 4JF H4B H4B H 0 1 N N N 19.408 36.601 24.406 -4.317 -1.428 -4.467 H4B 4JF 150 4JF H2B H2B H 0 1 N N N 20.636 36.465 21.579 -4.072 1.584 -4.020 H2B 4JF 151 4JF H3B H3B H 0 1 N N N 21.273 38.365 23.895 -5.865 -0.493 -2.680 H3B 4JF 152 4JF H7B H7B H 0 1 N N N 18.264 34.722 23.652 -2.503 -0.954 -5.951 H7B 4JF 153 4JF H0C H0C H 0 1 N N N 18.746 38.828 23.950 -4.459 0.228 -6.617 H0C 4JF 154 4JF H2C H2C H 0 1 N N N 19.831 39.839 22.936 -5.989 0.997 -7.102 H2C 4JF 155 4JF H1C H1C H 0 1 N N N 18.078 39.739 22.553 -4.684 1.980 -6.395 H1C 4JF 156 4JF H5C H5C H 0 1 N N N 18.659 39.267 20.345 -7.095 -0.493 -4.058 H5C 4JF 157 4JF H6C H6C H 0 1 N N N 20.427 39.163 20.644 -7.312 -0.360 -5.820 H6C 4JF 158 4JF H4C H4C H 0 1 N N N 19.564 37.787 19.878 -5.963 -1.315 -5.159 H4C 4JF 159 4JF H9C H9C H 0 1 N N N 23.270 39.037 22.524 -6.872 1.782 -3.029 H9C 4JF 160 4JF H0D H0D H 0 1 N N N 22.722 37.970 21.188 -6.627 1.387 -1.311 H0D 4JF 161 4JF H8C H8C H 0 1 N N N 21.746 39.406 21.649 -5.500 2.487 -2.139 H8C 4JF 162 4JF H5D H5D H 0 1 N N N 23.454 32.459 31.710 -0.090 -3.517 -0.057 H5D 4JF 163 4JF H7D H7D H 0 1 N N N 23.782 34.003 33.428 1.403 -4.936 1.300 H7D 4JF 164 4JF H8D H8D H 0 1 N N N 24.705 34.719 32.063 2.246 -4.393 -0.172 H8D 4JF 165 4JF H1E H1E H 0 1 N N N 23.173 36.490 31.785 3.355 -2.596 1.097 H1E 4JF 166 4JF H2E H2E H 0 1 N N N 21.080 35.104 30.614 1.562 -1.076 2.066 H2E 4JF 167 4JF H3E H3E H 0 1 N N N 21.092 35.264 33.684 1.872 -3.752 3.504 H3E 4JF 168 4JF H7E H7E H 0 1 N N N 18.774 35.118 31.637 -0.005 -2.308 4.376 H7E 4JF 169 4JF H8E H8E H 0 1 N N N 19.175 33.486 31.003 1.227 -1.036 4.552 H8E 4JF 170 4JF H6E H6E H 0 1 N N N 19.264 33.812 32.767 -0.271 -0.705 3.649 H6E 4JF 171 4JF H0F H0F H 0 1 N N N 21.168 37.538 33.130 2.926 -1.826 4.519 H0F 4JF 172 4JF H4F H4F H 0 1 N N N 25.080 37.520 34.667 5.702 -5.200 1.302 H4F 4JF 173 4JF H3F H3F H 0 1 N N N 25.509 36.354 33.370 4.677 -4.492 0.031 H3F 4JF 174 4JF H5F H5F H 0 1 N N N 24.688 37.897 32.955 5.558 -3.432 1.158 H5F 4JF 175 4JF H8F H8F H 0 1 N N N 23.355 37.575 26.217 -2.721 -3.691 -0.583 H8F 4JF 176 4JF H1G H1G H 0 1 N N N 21.479 38.677 27.192 -1.685 -5.630 -1.701 H1G 4JF 177 4JF H0G H0G H 0 1 N N N 21.158 36.914 27.308 -0.801 -4.141 -2.116 H0G 4JF 178 4JF H4G H4G H 0 1 N N N 21.758 36.882 29.639 0.900 -4.646 -0.407 H4G 4JF 179 4JF H5G H5G H 0 1 N N N 24.307 37.393 29.804 -0.250 -4.752 1.859 H5G 4JF 180 4JF H6G H6G H 0 1 N N N 22.517 39.814 29.271 -0.732 -7.183 0.075 H6G 4JF 181 4JF H9G H9G H 0 1 N N N 23.188 39.478 31.452 0.937 -7.521 1.712 H9G 4JF 182 4JF H3H H3H H 0 1 N N N 18.262 37.682 29.749 1.446 -4.665 -3.029 H3H 4JF 183 4JF H2H H2H H 0 1 N N N 19.223 36.824 28.498 2.626 -5.075 -1.762 H2H 4JF 184 4JF H4H H4H H 0 1 N N N 19.537 36.516 30.240 2.415 -6.151 -3.164 H4H 4JF 185 4JF H6H H6H H 0 1 N N N 25.211 39.460 30.896 -0.401 -6.903 3.084 H6H 4JF 186 4JF H7H H7H H 0 1 N N N 26.122 39.096 29.391 -1.842 -5.899 3.375 H7H 4JF 187 4JF H8H H8H H 0 1 N N N 24.882 40.395 29.398 -1.927 -7.273 2.247 H8H 4JF 188 # # 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 4JF O73 C68 SING N N 1 4JF C3C N8B SING N N 2 4JF C68 C63 SING N N 3 4JF C68 C67 DOUB N N 4 4JF O61 C59 DOUB N N 5 4JF C63 C64 SING N N 6 4JF N76 N75 SING N N 7 4JF O15 C5 SING N N 8 4JF C59 C67 SING N N 9 4JF C59 C57 SING N N 10 4JF N8B C7A SING N N 11 4JF N8B C9B SING N N 12 4JF C7C C8A SING N N 13 4JF C67 C66 SING N N 14 4JF C6 C5 DOUB Y N 15 4JF C6 C1 SING Y N 16 4JF C64 C65 DOUB N N 17 4JF N75 C56 SING N N 18 4JF C7A C8A SING N N 19 4JF C7A C6A SING N N 20 4JF C5 C4 SING Y N 21 4JF C1 C2 DOUB Y N 22 4JF O6B C6A SING N N 23 4JF C8A O5B SING N N 24 4JF C57 C56 SING N N 25 4JF C57 C58 SING N N 26 4JF C56 C45 DOUB N N 27 4JF C66 C65 SING N N 28 4JF C66 C60 SING N N 29 4JF C65 O71 SING N N 30 4JF C6A C5A SING N N 31 4JF O5B C4A SING N N 32 4JF C5A C4A SING N N 33 4JF O13 C9 DOUB N N 34 4JF C4 C9 SING N N 35 4JF C4 C3 DOUB Y N 36 4JF C2 C3 SING Y N 37 4JF C2 O17 SING N N 38 4JF C58 C60 SING N N 39 4JF C58 C44 DOUB N N 40 4JF C4A O55 SING N N 41 4JF C60 O62 DOUB N N 42 4JF C9 C11 SING N N 43 4JF C45 C46 SING N N 44 4JF C45 C44 SING N N 45 4JF C3 C10 SING N N 46 4JF O55 C46 SING N N 47 4JF C46 C42 SING N N 48 4JF C44 C41 SING N N 49 4JF O38 C22 DOUB N N 50 4JF C11 C12 SING N N 51 4JF C11 C19 DOUB N N 52 4JF C51 C48 SING N N 53 4JF C10 C12 SING N N 54 4JF C10 O14 DOUB N N 55 4JF C22 C19 SING N N 56 4JF C22 C26 SING N N 57 4JF C41 O43 DOUB N N 58 4JF C41 C39 SING N N 59 4JF C12 C21 DOUB N N 60 4JF C42 C48 SING N N 61 4JF C42 C39 SING N N 62 4JF C42 O1D SING N N 63 4JF C19 C20 SING N N 64 4JF C6F O1D SING N N 65 4JF C6F C7F SING N N 66 4JF C6F O7G SING N N 67 4JF C39 C26 SING N N 68 4JF C26 C28 SING N N 69 4JF C7F C9F SING N N 70 4JF O7G C2G SING N N 71 4JF C21 C20 SING N N 72 4JF C21 N23 SING N N 73 4JF C20 C29 SING N N 74 4JF C28 C31 SING N N 75 4JF C28 C29 SING N N 76 4JF C28 O2D SING N N 77 4JF N23 N24 SING N N 78 4JF C31 C34 SING N N 79 4JF C9F O0H SING N N 80 4JF C9F C3G SING N N 81 4JF C29 O25 SING N N 82 4JF C2G C3G SING N N 83 4JF C2G C5H SING N N 84 4JF O25 C78 SING N N 85 4JF C1H O0H SING N N 86 4JF C3G O8G SING N N 87 4JF O2D C3D SING N N 88 4JF C79 C78 SING N N 89 4JF C79 C80 SING N N 90 4JF C78 O88 SING N N 91 4JF C3D O4E SING N N 92 4JF C3D C4D SING N N 93 4JF C9D C5E SING N N 94 4JF C9D O4E SING N N 95 4JF C9D C0E SING N N 96 4JF O88 C77 SING N N 97 4JF O94 C80 SING N N 98 4JF C80 C81 SING N N 99 4JF C4D C6D SING N N 100 4JF O9E C0E SING N N 101 4JF C6D C0E SING N N 102 4JF C6D O1F SING N N 103 4JF C77 C81 SING N N 104 4JF C77 C89 SING N N 105 4JF C81 N93 SING N N 106 4JF C2F O1F SING N N 107 4JF N93 C96 SING N N 108 4JF N93 C0A SING N N 109 4JF C1 H7 SING N N 110 4JF C6 H8 SING N N 111 4JF O15 H16 SING N N 112 4JF O17 H18 SING N N 113 4JF C20 H1 SING N N 114 4JF N23 H2 SING N N 115 4JF N24 H3 SING N N 116 4JF N24 H4 SING N N 117 4JF C26 H27 SING N N 118 4JF C29 H30 SING N N 119 4JF C31 H33 SING N N 120 4JF C31 H32 SING N N 121 4JF C34 H37 SING N N 122 4JF C34 H35 SING N N 123 4JF C34 H36 SING N N 124 4JF C39 H40 SING N N 125 4JF C46 H47 SING N N 126 4JF C48 H50 SING N N 127 4JF C48 H49 SING N N 128 4JF C51 H53 SING N N 129 4JF C51 H52 SING N N 130 4JF C51 H54 SING N N 131 4JF C57 H5 SING N N 132 4JF C63 H69 SING N N 133 4JF C63 H6 SING N N 134 4JF C64 H70 SING N N 135 4JF C66 H9 SING N N 136 4JF O71 H72 SING N N 137 4JF O73 H74 SING N N 138 4JF N75 H10 SING N N 139 4JF N76 H11 SING N N 140 4JF N76 H12 SING N N 141 4JF C77 H82 SING N N 142 4JF C78 H87 SING N N 143 4JF C79 H84 SING N N 144 4JF C79 H83 SING N N 145 4JF C80 H85 SING N N 146 4JF C81 H86 SING N N 147 4JF C89 H92 SING N N 148 4JF C89 H91 SING N N 149 4JF C89 H90 SING N N 150 4JF O94 H95 SING N N 151 4JF C96 H97 SING N N 152 4JF C96 H98 SING N N 153 4JF C96 H99 SING N N 154 4JF C0A H2A SING N N 155 4JF C0A H1A SING N N 156 4JF C0A H3A SING N N 157 4JF C4A H1B SING N N 158 4JF C5A H0B SING N N 159 4JF C5A H9A SING N N 160 4JF C6A H4B SING N N 161 4JF C7A H2B SING N N 162 4JF C8A H3B SING N N 163 4JF O6B H7B SING N N 164 4JF C9B H0C SING N N 165 4JF C9B H2C SING N N 166 4JF C9B H1C SING N N 167 4JF C3C H5C SING N N 168 4JF C3C H6C SING N N 169 4JF C3C H4C SING N N 170 4JF C7C H9C SING N N 171 4JF C7C H0D SING N N 172 4JF C7C H8C SING N N 173 4JF C3D H5D SING N N 174 4JF C4D H7D SING N N 175 4JF C4D H8D SING N N 176 4JF C6D H1E SING N N 177 4JF C9D H2E SING N N 178 4JF C0E H3E SING N N 179 4JF C5E H7E SING N N 180 4JF C5E H8E SING N N 181 4JF C5E H6E SING N N 182 4JF O9E H0F SING N N 183 4JF C2F H4F SING N N 184 4JF C2F H3F SING N N 185 4JF C2F H5F SING N N 186 4JF C6F H8F SING N N 187 4JF C7F H1G SING N N 188 4JF C7F H0G SING N N 189 4JF C9F H4G SING N N 190 4JF C2G H5G SING N N 191 4JF C3G H6G SING N N 192 4JF O8G H9G SING N N 193 4JF C1H H3H SING N N 194 4JF C1H H2H SING N N 195 4JF C1H H4H SING N N 196 4JF C5H H6H SING N N 197 4JF C5H H7H SING N N 198 4JF C5H H8H SING N N 199 # # 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 4JF SMILES ACDLabs 12.01 "c2c(c1C(C=%12C(C(c1c(c2)O)=O)=C4C(C(OC3OC(C(C(C3)O)N(C)C)C)C(C(C4=O)C5C(=O)C=8C(C(C5(CC)OC6CC(OC)C(C(C)O6)O)OC7CC(C(C(O7)C)N(C)C)O)=C(C9C=8C(=O)C%10C(=CCC(=C%10C9=O)O)O)NN)(CC)OC%11OC(C)C(C(C%11)OC)O)C=%12NN)=O)O" 4JF InChI InChI 1.03 "InChI=1S/C68H90N6O24/c1-13-67(97-37-21-33(89-11)57(81)25(5)93-37)51(63(87)45-43-47(61(85)41-29(77)17-15-27(75)39(41)59(43)83)53(71-69)49(45)65(67)95-35-19-31(79)55(73(7)8)23(3)91-35)52-64(88)46-44-48(62(86)42-30(78)18-16-28(76)40(42)60(44)84)54(72-70)50(46)66(96-36-20-32(80)56(74(9)10)24(4)92-36)68(52,14-2)98-38-22-34(90-12)58(82)26(6)94-38/h15-17,23-26,31-38,40,48-49,51-52,55-58,65-66,71-72,75-82H,13-14,18-22,69-70H2,1-12H3/t23-,24-,25-,26-,31-,32-,33-,34-,35+,36+,37-,38-,40-,48+,49-,51-,52-,55-,56-,57-,58-,65+,66+,67-,68-/m0/s1" 4JF InChIKey InChI 1.03 TTYVEDUKUXXBDV-HRGUNLHYSA-N 4JF SMILES_CANONICAL CACTVS 3.385 "CC[C@@]1(O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](O[C@@H]3C[C@H](O)[C@H]([C@H](C)O3)N(C)C)[C@@H]4C(=C5C(=O)c6c(O)ccc(O)c6C(=O)C5=C4C(=O)[C@@H]1[C@H]7C(=O)C8=C9[C@@H](C(=O)C%10=C(O)CC=C(O)[C@@H]%10C9=O)C(=C8[C@@H](O[C@@H]%11C[C@H](O)[C@H]([C@H](C)O%11)N(C)C)[C@@]7(CC)O[C@H]%12C[C@H](OC)[C@@H](O)[C@H](C)O%12)NN)NN" 4JF SMILES CACTVS 3.385 "CC[C]1(O[CH]2C[CH](OC)[CH](O)[CH](C)O2)[CH](O[CH]3C[CH](O)[CH]([CH](C)O3)N(C)C)[CH]4C(=C5C(=O)c6c(O)ccc(O)c6C(=O)C5=C4C(=O)[CH]1[CH]7C(=O)C8=C9[CH](C(=O)C%10=C(O)CC=C(O)[CH]%10C9=O)C(=C8[CH](O[CH]%11C[CH](O)[CH]([CH](C)O%11)N(C)C)[C]7(CC)O[CH]%12C[CH](OC)[CH](O)[CH](C)O%12)NN)NN" 4JF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@]1([C@H](C(=O)C2=C3C(=O)c4c(ccc(c4C(=O)C3=C(C2[C@H]1O[C@@H]5C[C@@H]([C@H]([C@@H](O5)C)N(C)C)O)NN)O)O)[C@H]6C(=O)C7=C8C(C(=C7[C@H]([C@@]6(CC)O[C@H]9C[C@@H]([C@H]([C@@H](O9)C)O)OC)O[C@@H]1C[C@@H]([C@H]([C@@H](O1)C)N(C)C)O)NN)C(=O)C1=C(CC=C(C1C8=O)O)O)O[C@H]1C[C@@H]([C@H]([C@@H](O1)C)O)OC" 4JF SMILES "OpenEye OEToolkits" 1.7.6 "CCC1(C(C(=O)C2=C3C(=O)c4c(ccc(c4C(=O)C3=C(C2C1OC5CC(C(C(O5)C)N(C)C)O)NN)O)O)C6C(=O)C7=C8C(C(=C7C(C6(CC)OC9CC(C(C(O9)C)O)OC)OC1CC(C(C(O1)C)N(C)C)O)NN)C(=O)C1=C(CC=C(C1C8=O)O)O)OC1CC(C(C(O1)C)O)OC" # # 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 4JF "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,1'R,2S,2'S,3R,3'R,5aR,10aR,11a'S)-2'-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11'-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethylamino)-beta-L-arabino-hexopyranosyl]oxy}[2,2',3,3',4,4',5,5',5a,8,10,10',10a,11a'-tetradecahydro-1H,1'H-[3,3'-bibenzo[b]fluorene]]-2-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside" 4JF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,2S,3R)-11-diazanyl-3-[(1R,2S,3R)-11-diazanyl-1-[(2R,4S,5R,6S)-5-(dimethylamino)-6-methyl-4-oxidanyl-oxan-2-yl]oxy-2-ethyl-2-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6,9-bis(oxidanyl)-4,5,10-tris(oxidanylidene)-3,5a,8,10a-tetrahydro-1H-benzo[b]fluoren-3-yl]-1-[(2R,4S,5R,6S)-5-(dimethylamino)-6-methyl-4-oxidanyl-oxan-2-yl]oxy-2-ethyl-2-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6,9-bis(oxidanyl)-3,11a-dihydro-1H-benzo[b]fluorene-4,5,10-trione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4JF "Create component" 2016-03-18 RCSB 4JF "Initial release" 2016-06-01 RCSB 4JF "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4JF _pdbx_chem_comp_synonyms.name "Lomaiviticin A" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##