data_6O6 # _chem_comp.id 6O6 _chem_comp.name "Plicamycin, mithramycin analogue MTM SA-Trp" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C61 H82 N2 O24" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-(1H-indol-3-yl)propanoate (non-preferred name)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-12 _chem_comp.pdbx_modified_date 2021-03-13 _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 1227.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6O6 _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 5JVW _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 6O6 C C1 C 0 1 N N R 1.011 98.623 88.608 -1.648 3.349 0.257 C 6O6 1 6O6 N1 N1 N 0 1 Y N N 2.638 96.333 85.203 -1.844 10.581 1.037 N1 6O6 2 6O6 C1 C2 C 0 1 N N S -0.500 98.750 88.329 -1.156 4.604 -0.465 C1 6O6 3 6O6 N N2 N 0 1 N N N -1.399 97.189 86.670 -0.871 5.981 1.571 N 6O6 4 6O6 C2 C3 C 0 1 N N N -0.760 98.358 86.894 -0.313 5.426 0.476 C2 6O6 5 6O6 C3 C4 C 0 1 N N S -1.654 96.711 85.321 -0.052 6.780 2.486 C3 6O6 6 6O6 C4 C5 C 0 1 N N N -0.960 95.335 85.267 -0.945 7.769 3.237 C4 6O6 7 6O6 C17 C6 C 0 1 Y N N 2.760 96.884 89.435 0.182 1.924 -0.682 C17 6O6 8 6O6 C18 C7 C 0 1 Y N N 3.375 95.660 89.167 1.475 1.510 -0.628 C18 6O6 9 6O6 C6 C8 C 0 1 Y N N 1.331 96.604 85.000 -1.044 9.971 1.965 C6 6O6 10 6O6 C5 C9 C 0 1 Y N N 0.537 95.492 85.313 -1.532 8.757 2.263 C5 6O6 11 6O6 C7 C10 C 0 1 Y N N 2.824 95.058 85.634 -2.893 9.752 0.706 C7 6O6 12 6O6 C8 C11 C 0 1 Y N N 1.488 94.441 85.736 -2.744 8.573 1.459 C8 6O6 13 6O6 C9 C12 C 0 1 Y N N 1.306 93.133 86.170 -3.674 7.540 1.329 C9 6O6 14 6O6 C10 C13 C 0 1 Y N N 2.455 92.398 86.498 -4.727 7.680 0.469 C10 6O6 15 6O6 C11 C14 C 0 1 Y N N 3.735 92.964 86.392 -4.878 8.842 -0.276 C11 6O6 16 6O6 C14 C15 C 0 1 N N N -5.228 96.103 86.132 2.064 5.449 5.331 C14 6O6 17 6O6 C12 C16 C 0 1 Y N N 3.931 94.290 85.971 -3.974 9.874 -0.160 C12 6O6 18 6O6 C13 C17 C 0 1 N N N -3.087 96.556 84.948 0.632 5.870 3.473 C13 6O6 19 6O6 C16 C18 C 0 1 N N N 1.497 97.181 88.658 -0.461 2.446 0.576 C16 6O6 20 6O6 C15 C19 C 0 1 N N N -2.638 98.449 89.303 -0.628 5.006 -2.768 C15 6O6 21 6O6 O2 O1 O 0 1 N N N -0.360 99.117 86.019 0.867 5.589 0.249 O2 6O6 22 6O6 O1 O2 O 0 1 N N N -3.386 96.051 83.880 0.453 4.676 3.418 O1 6O6 23 6O6 O O3 O 0 1 N N N -4.155 97.007 85.823 1.439 6.385 4.413 O 6O6 24 6O6 O3 O4 O 0 1 N N N -1.296 97.971 89.232 -0.372 4.226 -1.598 O3 6O6 25 6O6 C21 C20 C 0 1 N N S 1.485 99.483 89.814 -2.633 2.593 -0.646 C21 6O6 26 6O6 O4 O5 O 0 1 N N N 1.262 100.878 89.667 -3.013 1.362 -0.027 O4 6O6 27 6O6 C22 C21 C 0 1 N N S 0.821 101.570 90.801 -4.329 0.923 -0.366 C22 6O6 28 6O6 C23 C22 C 0 1 N N N 1.304 102.975 90.519 -4.582 -0.456 0.250 C23 6O6 29 6O6 C24 C23 C 0 1 N N R 0.676 103.980 91.473 -6.015 -0.893 -0.067 C24 6O6 30 6O6 O7 O6 O 0 1 N N N 0.938 105.253 90.874 -6.284 -2.146 0.565 O7 6O6 31 6O6 C28 C24 C 0 1 N N S 1.420 106.222 91.788 -5.967 -3.283 -0.240 C28 6O6 32 6O6 C29 C25 C 0 1 N N N 2.077 107.371 91.016 -6.176 -4.561 0.577 C29 6O6 33 6O6 C30 C26 C 0 1 N N R 2.372 108.533 91.971 -5.892 -5.777 -0.310 C30 6O6 34 6O6 O10 O7 O 0 1 N N N 2.687 109.701 91.175 -6.156 -6.975 0.422 O10 6O6 35 6O6 C34 C27 C 0 1 N N S 4.035 109.916 90.860 -5.027 -7.479 1.138 C34 6O6 36 6O6 C35 C28 C 0 1 N N N 4.185 110.721 89.584 -5.452 -8.686 1.979 C35 6O6 37 6O6 C36 C29 C 0 1 N N S 5.667 111.007 89.341 -4.225 -9.257 2.697 C36 6O6 38 6O6 C40 C30 C 0 1 N N N 5.845 112.125 88.294 -4.626 -10.510 3.477 C40 6O6 39 6O6 O11 O8 O 0 1 N N N 6.219 109.748 88.912 -3.700 -8.279 3.596 O11 6O6 40 6O6 C37 C31 C 0 1 N N R 6.414 111.394 90.626 -3.162 -9.620 1.656 C37 6O6 41 6O6 O13 O9 O 0 1 N N N 7.812 111.529 90.335 -1.985 -10.086 2.318 O13 6O6 42 6O6 C38 C32 C 0 1 N N R 6.110 110.382 91.759 -2.825 -8.377 0.827 C38 6O6 43 6O6 C39 C33 C 0 1 N N N 6.830 110.771 93.049 -1.807 -8.746 -0.254 C39 6O6 44 6O6 O12 O10 O 0 1 N N N 4.724 110.638 91.882 -4.015 -7.879 0.212 O12 6O6 45 6O6 O9 O11 O 0 1 N N N 0.748 109.504 91.834 -8.167 -5.803 -1.133 O9 6O6 46 6O6 C31 C34 C 0 1 N N S 1.156 108.699 92.879 -6.800 -5.719 -1.543 C31 6O6 47 6O6 C32 C35 C 0 1 N N R 0.463 107.552 93.526 -6.567 -4.397 -2.277 C32 6O6 48 6O6 C33 C36 C 0 1 N N N -0.831 108.029 94.175 -7.513 -4.305 -3.476 C33 6O6 49 6O6 O8 O12 O 0 1 N N N 0.247 106.630 92.473 -6.818 -3.308 -1.387 O8 6O6 50 6O6 C25 C37 C 0 1 N N R -0.810 103.737 91.684 -6.989 0.166 0.459 C25 6O6 51 6O6 O6 O13 O 0 1 N N N -1.263 104.501 92.799 -8.325 -0.196 0.105 O6 6O6 52 6O6 C26 C38 C 0 1 N N R -1.055 102.267 91.985 -6.643 1.521 -0.164 C26 6O6 53 6O6 C27 C39 C 0 1 N N N -2.505 101.930 92.247 -7.573 2.595 0.402 C27 6O6 54 6O6 O5 O14 O 0 1 N N N -0.592 101.488 90.871 -5.288 1.853 0.143 O5 6O6 55 6O6 C20 C40 C 0 1 N N N 2.644 99.070 90.659 -1.926 2.314 -1.955 C20 6O6 56 6O6 O14 O15 O 0 1 N N N 3.160 99.962 91.364 -2.492 2.465 -3.018 O14 6O6 57 6O6 C19 C41 C 0 1 Y N N 3.281 97.733 90.423 -0.533 1.855 -1.895 C19 6O6 58 6O6 C43 C42 C 0 1 Y N N 4.519 95.271 89.854 2.117 1.002 -1.775 C43 6O6 59 6O6 C42 C43 C 0 1 Y N N 5.045 96.127 90.826 1.408 0.921 -3.000 C42 6O6 60 6O6 C41 C44 C 0 1 Y N N 4.427 97.353 91.094 0.072 1.354 -3.053 C41 6O6 61 6O6 O15 O16 O 0 1 N N N 5.012 98.126 92.030 -0.623 1.287 -4.212 O15 6O6 62 6O6 C44 C45 C 0 1 Y N N 5.161 94.056 89.587 3.450 0.573 -1.722 C44 6O6 63 6O6 C45 C46 C 0 1 Y N N 6.313 93.722 90.303 4.059 0.078 -2.856 C45 6O6 64 6O6 C58 C47 C 0 1 Y N N 6.833 94.574 91.273 3.363 -0.003 -4.063 C58 6O6 65 6O6 C59 C48 C 0 1 N N N 8.064 94.205 92.081 4.052 -0.549 -5.287 C59 6O6 66 6O6 C60 C49 C 0 1 Y N N 6.198 95.771 91.541 2.053 0.411 -4.146 C60 6O6 67 6O6 O23 O17 O 0 1 N N N 6.716 96.583 92.503 1.384 0.327 -5.324 O23 6O6 68 6O6 O16 O18 O 0 1 N N N 6.988 92.555 90.099 5.351 -0.335 -2.798 O16 6O6 69 6O6 C46 C50 C 0 1 N N S 7.015 91.883 88.840 6.010 -0.227 -1.534 C46 6O6 70 6O6 C47 C51 C 0 1 N N N 8.357 91.152 88.727 7.405 -0.850 -1.631 C47 6O6 71 6O6 C48 C52 C 0 1 N N R 8.344 90.072 87.651 8.128 -0.677 -0.292 C48 6O6 72 6O6 C49 C53 C 0 1 N N R 7.142 89.161 87.803 8.180 0.813 0.058 C49 6O6 73 6O6 O18 O19 O 0 1 N N N 7.208 88.182 86.745 8.789 0.982 1.340 O18 6O6 74 6O6 C50 C54 C 0 1 N N R 5.890 90.032 87.728 6.755 1.372 0.090 C50 6O6 75 6O6 C51 C55 C 0 1 N N N 4.637 89.202 87.835 6.802 2.874 0.380 C51 6O6 76 6O6 O17 O20 O 0 1 N N N 5.877 90.989 88.814 6.129 1.151 -1.175 O17 6O6 77 6O6 O19 O21 O 0 1 N N N 9.544 89.266 87.647 9.457 -1.190 -0.396 O19 6O6 78 6O6 C52 C56 C 0 1 N N S 10.590 89.839 86.866 9.576 -2.571 -0.048 C52 6O6 79 6O6 C53 C57 C 0 1 N N N 11.889 89.083 87.162 11.007 -3.044 -0.314 C53 6O6 80 6O6 C54 C58 C 0 1 N N R 13.003 89.568 86.243 11.142 -4.507 0.118 C54 6O6 81 6O6 O22 O22 O 0 1 N N N 14.194 88.797 86.388 12.495 -4.935 -0.058 O22 6O6 82 6O6 C55 C59 C 0 1 N N S 12.538 89.471 84.796 10.754 -4.630 1.595 C55 6O6 83 6O6 O21 O23 O 0 1 N N N 13.578 89.955 83.939 10.808 -6.003 1.990 O21 6O6 84 6O6 C56 C60 C 0 1 N N R 11.267 90.289 84.594 9.332 -4.097 1.787 C56 6O6 85 6O6 O20 O24 O 0 1 N N N 10.233 89.822 85.473 9.269 -2.742 1.337 O20 6O6 86 6O6 C57 C61 C 0 1 N N N 10.805 90.175 83.133 8.959 -4.161 3.269 C57 6O6 87 6O6 H1 H1 H 0 1 N N N 1.504 99.066 87.730 -2.149 3.633 1.182 H1 6O6 88 6O6 H2 H2 H 0 1 N N N 3.378 96.989 85.055 -1.697 11.466 0.669 H2 6O6 89 6O6 H3 H3 H 0 1 N N N -0.769 99.811 88.443 -2.011 5.193 -0.795 H3 6O6 90 6O6 H4 H4 H 0 1 N N N -1.703 96.641 87.449 -1.815 5.851 1.752 H4 6O6 91 6O6 H5 H5 H 0 1 N N N -1.163 97.376 84.595 0.699 7.328 1.916 H5 6O6 92 6O6 H6 H6 H 0 1 N N N -1.241 94.825 84.334 -1.749 7.227 3.735 H6 6O6 93 6O6 H7 H7 H 0 1 N N N -1.286 94.732 86.127 -0.351 8.302 3.981 H7 6O6 94 6O6 H8 H8 H 0 1 N N N 2.956 95.007 88.416 2.017 1.572 0.304 H8 6O6 95 6O6 H9 H9 H 0 1 N N N 0.949 97.550 84.645 -0.153 10.404 2.394 H9 6O6 96 6O6 H10 H10 H 0 1 N N N 0.320 92.700 86.251 -3.562 6.634 1.906 H10 6O6 97 6O6 H11 H11 H 0 1 N N N 2.353 91.378 86.838 -5.446 6.881 0.368 H11 6O6 98 6O6 H12 H12 H 0 1 N N N 4.596 92.362 86.642 -5.716 8.937 -0.952 H12 6O6 99 6O6 H13 H13 H 0 1 N N N -5.946 96.600 86.801 1.293 4.902 5.874 H13 6O6 100 6O6 H14 H14 H 0 1 N N N -5.737 95.808 85.203 2.680 4.746 4.769 H14 6O6 101 6O6 H15 H15 H 0 1 N N N -4.823 95.209 86.628 2.689 5.995 6.037 H15 6O6 102 6O6 H16 H16 H 0 1 N N N 4.926 94.705 85.910 -4.104 10.776 -0.741 H16 6O6 103 6O6 H17 H17 H 0 1 N N N 0.690 96.579 89.102 0.276 3.013 1.145 H17 6O6 104 6O6 H18 H18 H 0 1 N N N 1.667 96.857 87.621 -0.803 1.604 1.178 H18 6O6 105 6O6 H19 H19 H 0 1 N N N -3.213 97.826 90.004 0.086 4.738 -3.547 H19 6O6 106 6O6 H20 H20 H 0 1 N N N -2.638 99.491 89.654 -1.641 4.809 -3.121 H20 6O6 107 6O6 H21 H21 H 0 1 N N N -3.098 98.398 88.305 -0.526 6.064 -2.529 H21 6O6 108 6O6 H22 H22 H 0 1 N N N 0.671 99.245 90.514 -3.516 3.206 -0.825 H22 6O6 109 6O6 H23 H23 H 0 1 N N N 1.291 101.188 91.719 -4.424 0.860 -1.450 H23 6O6 110 6O6 H24 H24 H 0 1 N N N 2.397 103.007 90.634 -3.880 -1.176 -0.170 H24 6O6 111 6O6 H25 H25 H 0 1 N N N 1.036 103.245 89.487 -4.448 -0.402 1.330 H25 6O6 112 6O6 H26 H26 H 0 1 N N N 1.187 103.911 92.445 -6.135 -0.994 -1.146 H26 6O6 113 6O6 H27 H27 H 0 1 N N N 2.151 105.782 92.483 -4.927 -3.223 -0.560 H27 6O6 114 6O6 H28 H28 H 0 1 N N N 3.017 107.019 90.567 -5.496 -4.565 1.429 H28 6O6 115 6O6 H29 H29 H 0 1 N N N 1.397 107.714 90.222 -7.206 -4.602 0.932 H29 6O6 116 6O6 H30 H30 H 0 1 N N N 3.239 108.264 92.592 -4.849 -5.763 -0.625 H30 6O6 117 6O6 H31 H31 H 0 1 N N N 4.533 108.947 90.708 -4.634 -6.701 1.792 H31 6O6 118 6O6 H32 H32 H 0 1 N N N 3.638 111.671 89.682 -6.193 -8.373 2.716 H32 6O6 119 6O6 H33 H33 H 0 1 N N N 3.777 110.149 88.738 -5.884 -9.448 1.330 H33 6O6 120 6O6 H34 H34 H 0 1 N N N 5.406 113.059 88.676 -5.023 -11.256 2.789 H34 6O6 121 6O6 H35 H35 H 0 1 N N N 6.917 112.277 88.099 -3.752 -10.915 3.987 H35 6O6 122 6O6 H36 H36 H 0 1 N N N 5.339 111.837 87.361 -5.389 -10.252 4.213 H36 6O6 123 6O6 H37 H37 H 0 1 N N N 6.084 109.095 89.589 -4.323 -7.997 4.279 H37 6O6 124 6O6 H38 H38 H 0 1 N N N 6.026 112.371 90.950 -3.546 -10.401 1.000 H38 6O6 125 6O6 H39 H39 H 0 1 N N N 8.279 111.768 91.127 -1.268 -10.334 1.718 H39 6O6 126 6O6 H40 H40 H 0 1 N N N 6.344 109.351 91.454 -2.403 -7.610 1.477 H40 6O6 127 6O6 H41 H41 H 0 1 N N N 6.597 110.037 93.835 -2.229 -9.512 -0.904 H41 6O6 128 6O6 H42 H42 H 0 1 N N N 7.916 110.787 92.872 -1.567 -7.861 -0.844 H42 6O6 129 6O6 H43 H43 H 0 1 N N N 6.496 111.769 93.369 -0.900 -9.127 0.215 H43 6O6 130 6O6 H44 H44 H 0 1 N N N -0.108 109.867 92.029 -8.799 -5.773 -1.864 H44 6O6 131 6O6 H45 H45 H 0 1 N N N 1.482 109.360 93.696 -6.567 -6.552 -2.206 H45 6O6 132 6O6 H46 H46 H 0 1 N N N 1.114 107.115 94.298 -5.534 -4.351 -2.625 H46 6O6 133 6O6 H47 H47 H 0 1 N N N -0.597 108.740 94.981 -8.545 -4.350 -3.128 H47 6O6 134 6O6 H48 H48 H 0 1 N N N -1.459 108.525 93.420 -7.347 -3.363 -3.999 H48 6O6 135 6O6 H49 H49 H 0 1 N N N -1.372 107.166 94.592 -7.321 -5.136 -4.155 H49 6O6 136 6O6 H50 H50 H 0 1 N N N -1.358 104.018 90.772 -6.904 0.232 1.544 H50 6O6 137 6O6 H51 H51 H 0 1 N N N -2.191 104.349 92.931 -8.996 0.432 0.407 H51 6O6 138 6O6 H52 H52 H 0 1 N N N -0.473 102.000 92.880 -6.768 1.465 -1.246 H52 6O6 139 6O6 H53 H53 H 0 1 N N N -2.871 102.521 93.099 -7.448 2.651 1.484 H53 6O6 140 6O6 H54 H54 H 0 1 N N N -3.103 102.165 91.354 -7.327 3.560 -0.042 H54 6O6 141 6O6 H55 H55 H 0 1 N N N -2.596 100.858 92.478 -8.607 2.341 0.169 H55 6O6 142 6O6 H56 H56 H 0 1 N N N 4.562 98.962 92.077 -0.553 2.081 -4.759 H56 6O6 143 6O6 H57 H57 H 0 1 N N N 4.770 93.385 88.836 4.000 0.630 -0.794 H57 6O6 144 6O6 H58 H58 H 0 1 N N N 8.964 94.577 91.570 3.904 -1.628 -5.337 H58 6O6 145 6O6 H59 H59 H 0 1 N N N 7.996 94.659 93.081 3.633 -0.083 -6.178 H59 6O6 146 6O6 H60 H60 H 0 1 N N N 8.124 93.111 92.178 5.119 -0.332 -5.230 H60 6O6 147 6O6 H61 H61 H 0 1 N N N 7.491 96.179 92.875 1.460 1.118 -5.876 H61 6O6 148 6O6 H62 H62 H 0 1 N N N 6.938 92.611 88.019 5.430 -0.752 -0.775 H62 6O6 149 6O6 H63 H63 H 0 1 N N N 8.586 90.683 89.695 7.315 -1.912 -1.862 H63 6O6 150 6O6 H64 H64 H 0 1 N N N 9.139 91.886 88.481 7.972 -0.354 -2.419 H64 6O6 151 6O6 H65 H65 H 0 1 N N N 8.259 90.576 86.677 7.587 -1.216 0.486 H65 6O6 152 6O6 H66 H66 H 0 1 N N N 7.181 88.667 88.785 8.763 1.344 -0.694 H66 6O6 153 6O6 H67 H67 H 0 1 N N N 6.466 87.593 86.812 8.855 1.903 1.626 H67 6O6 154 6O6 H68 H68 H 0 1 N N N 5.886 90.562 86.764 6.184 0.869 0.871 H68 6O6 155 6O6 H69 H69 H 0 1 N N N 3.756 89.858 87.778 7.372 3.377 -0.400 H69 6O6 156 6O6 H70 H70 H 0 1 N N N 4.607 88.475 87.010 5.788 3.272 0.403 H70 6O6 157 6O6 H71 H71 H 0 1 N N N 4.633 88.666 88.796 7.280 3.043 1.345 H71 6O6 158 6O6 H72 H72 H 0 1 N N N 10.736 90.883 87.179 8.882 -3.159 -0.649 H72 6O6 159 6O6 H73 H73 H 0 1 N N N 11.728 88.007 87.000 11.229 -2.956 -1.377 H73 6O6 160 6O6 H74 H74 H 0 1 N N N 12.180 89.257 88.208 11.705 -2.429 0.255 H74 6O6 161 6O6 H75 H75 H 0 1 N N N 13.211 90.623 86.473 10.482 -5.128 -0.487 H75 6O6 162 6O6 H76 H76 H 0 1 N N N 14.497 88.848 87.287 12.810 -4.877 -0.971 H76 6O6 163 6O6 H77 H77 H 0 1 N N N 12.320 88.418 84.565 11.447 -4.049 2.203 H77 6O6 164 6O6 H78 H78 H 0 1 N N N 14.365 89.439 84.072 10.574 -6.155 2.915 H78 6O6 165 6O6 H79 H79 H 0 1 N N N 11.491 91.345 84.808 8.635 -4.704 1.209 H79 6O6 166 6O6 H80 H80 H 0 1 N N N 9.888 90.766 82.991 9.656 -3.553 3.846 H80 6O6 167 6O6 H81 H81 H 0 1 N N N 11.594 90.557 82.468 7.947 -3.781 3.406 H81 6O6 168 6O6 H82 H82 H 0 1 N N N 10.602 89.121 82.894 9.009 -5.194 3.612 H82 6O6 169 # # 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 6O6 C57 C56 SING N N 1 6O6 O1 C13 DOUB N N 2 6O6 O21 C55 SING N N 3 6O6 C56 C55 SING N N 4 6O6 C56 O20 SING N N 5 6O6 C55 C54 SING N N 6 6O6 C13 C3 SING N N 7 6O6 C13 O SING N N 8 6O6 C6 N1 SING Y N 9 6O6 C6 C5 DOUB Y N 10 6O6 N1 C7 SING Y N 11 6O6 C4 C5 SING N N 12 6O6 C4 C3 SING N N 13 6O6 C5 C8 SING Y N 14 6O6 C3 N SING N N 15 6O6 O20 C52 SING N N 16 6O6 C7 C8 DOUB Y N 17 6O6 C7 C12 SING Y N 18 6O6 C8 C9 SING Y N 19 6O6 O C14 SING N N 20 6O6 C12 C11 DOUB Y N 21 6O6 O2 C2 DOUB N N 22 6O6 C9 C10 DOUB Y N 23 6O6 C54 O22 SING N N 24 6O6 C54 C53 SING N N 25 6O6 C11 C10 SING Y N 26 6O6 N C2 SING N N 27 6O6 O18 C49 SING N N 28 6O6 C52 C53 SING N N 29 6O6 C52 O19 SING N N 30 6O6 C2 C1 SING N N 31 6O6 O19 C48 SING N N 32 6O6 C48 C49 SING N N 33 6O6 C48 C47 SING N N 34 6O6 C50 C49 SING N N 35 6O6 C50 C51 SING N N 36 6O6 C50 O17 SING N N 37 6O6 C40 C36 SING N N 38 6O6 C1 C SING N N 39 6O6 C1 O3 SING N N 40 6O6 C C16 SING N N 41 6O6 C C21 SING N N 42 6O6 C16 C17 SING N N 43 6O6 C47 C46 SING N N 44 6O6 O17 C46 SING N N 45 6O6 C46 O16 SING N N 46 6O6 O11 C36 SING N N 47 6O6 C18 C17 DOUB Y N 48 6O6 C18 C43 SING Y N 49 6O6 O3 C15 SING N N 50 6O6 C36 C35 SING N N 51 6O6 C36 C37 SING N N 52 6O6 C17 C19 SING Y N 53 6O6 C35 C34 SING N N 54 6O6 C44 C43 DOUB Y N 55 6O6 C44 C45 SING Y N 56 6O6 O4 C21 SING N N 57 6O6 O4 C22 SING N N 58 6O6 C21 C20 SING N N 59 6O6 C43 C42 SING Y N 60 6O6 O16 C45 SING N N 61 6O6 C45 C58 DOUB Y N 62 6O6 O13 C37 SING N N 63 6O6 C19 C20 SING N N 64 6O6 C19 C41 DOUB Y N 65 6O6 C23 C22 SING N N 66 6O6 C23 C24 SING N N 67 6O6 C37 C38 SING N N 68 6O6 C20 O14 DOUB N N 69 6O6 C22 O5 SING N N 70 6O6 C42 C41 SING Y N 71 6O6 C42 C60 DOUB Y N 72 6O6 C34 O10 SING N N 73 6O6 C34 O12 SING N N 74 6O6 O5 C26 SING N N 75 6O6 O7 C24 SING N N 76 6O6 O7 C28 SING N N 77 6O6 C29 C28 SING N N 78 6O6 C29 C30 SING N N 79 6O6 C41 O15 SING N N 80 6O6 O10 C30 SING N N 81 6O6 C58 C60 SING Y N 82 6O6 C58 C59 SING N N 83 6O6 C24 C25 SING N N 84 6O6 C60 O23 SING N N 85 6O6 C25 C26 SING N N 86 6O6 C25 O6 SING N N 87 6O6 C38 O12 SING N N 88 6O6 C38 C39 SING N N 89 6O6 C28 O8 SING N N 90 6O6 O9 C31 SING N N 91 6O6 C30 C31 SING N N 92 6O6 C26 C27 SING N N 93 6O6 O8 C32 SING N N 94 6O6 C31 C32 SING N N 95 6O6 C32 C33 SING N N 96 6O6 C H1 SING N N 97 6O6 N1 H2 SING N N 98 6O6 C1 H3 SING N N 99 6O6 N H4 SING N N 100 6O6 C3 H5 SING N N 101 6O6 C4 H6 SING N N 102 6O6 C4 H7 SING N N 103 6O6 C18 H8 SING N N 104 6O6 C6 H9 SING N N 105 6O6 C9 H10 SING N N 106 6O6 C10 H11 SING N N 107 6O6 C11 H12 SING N N 108 6O6 C14 H13 SING N N 109 6O6 C14 H14 SING N N 110 6O6 C14 H15 SING N N 111 6O6 C12 H16 SING N N 112 6O6 C16 H17 SING N N 113 6O6 C16 H18 SING N N 114 6O6 C15 H19 SING N N 115 6O6 C15 H20 SING N N 116 6O6 C15 H21 SING N N 117 6O6 C21 H22 SING N N 118 6O6 C22 H23 SING N N 119 6O6 C23 H24 SING N N 120 6O6 C23 H25 SING N N 121 6O6 C24 H26 SING N N 122 6O6 C28 H27 SING N N 123 6O6 C29 H28 SING N N 124 6O6 C29 H29 SING N N 125 6O6 C30 H30 SING N N 126 6O6 C34 H31 SING N N 127 6O6 C35 H32 SING N N 128 6O6 C35 H33 SING N N 129 6O6 C40 H34 SING N N 130 6O6 C40 H35 SING N N 131 6O6 C40 H36 SING N N 132 6O6 O11 H37 SING N N 133 6O6 C37 H38 SING N N 134 6O6 O13 H39 SING N N 135 6O6 C38 H40 SING N N 136 6O6 C39 H41 SING N N 137 6O6 C39 H42 SING N N 138 6O6 C39 H43 SING N N 139 6O6 O9 H44 SING N N 140 6O6 C31 H45 SING N N 141 6O6 C32 H46 SING N N 142 6O6 C33 H47 SING N N 143 6O6 C33 H48 SING N N 144 6O6 C33 H49 SING N N 145 6O6 C25 H50 SING N N 146 6O6 O6 H51 SING N N 147 6O6 C26 H52 SING N N 148 6O6 C27 H53 SING N N 149 6O6 C27 H54 SING N N 150 6O6 C27 H55 SING N N 151 6O6 O15 H56 SING N N 152 6O6 C44 H57 SING N N 153 6O6 C59 H58 SING N N 154 6O6 C59 H59 SING N N 155 6O6 C59 H60 SING N N 156 6O6 O23 H61 SING N N 157 6O6 C46 H62 SING N N 158 6O6 C47 H63 SING N N 159 6O6 C47 H64 SING N N 160 6O6 C48 H65 SING N N 161 6O6 C49 H66 SING N N 162 6O6 O18 H67 SING N N 163 6O6 C50 H68 SING N N 164 6O6 C51 H69 SING N N 165 6O6 C51 H70 SING N N 166 6O6 C51 H71 SING N N 167 6O6 C52 H72 SING N N 168 6O6 C53 H73 SING N N 169 6O6 C53 H74 SING N N 170 6O6 C54 H75 SING N N 171 6O6 O22 H76 SING N N 172 6O6 C55 H77 SING N N 173 6O6 O21 H78 SING N N 174 6O6 C56 H79 SING N N 175 6O6 C57 H80 SING N N 176 6O6 C57 H81 SING N N 177 6O6 C57 H82 SING N N 178 # # 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 6O6 SMILES ACDLabs 12.01 "C1(Cc5c(C(C1OC2OC(C(C(C2)OC3OC(C(C(C3)OC4OC(C(C(C4)(C)O)O)C)O)C)O)C)=O)c(c6c(c5)cc(c(c6O)C)OC7CC(C(O)C(C)O7)OC8CC(O)C(O)C(O8)C)O)C(OC)C(NC(Cc9cnc%10c9cccc%10)C(OC)=O)=O" 6O6 InChI InChI 1.03 "InChI=1S/C61H82N2O24/c1-24-38(83-43-19-39(51(67)26(3)79-43)84-42-18-37(64)50(66)25(2)78-42)17-31-14-30-15-34(57(76-8)59(73)63-36(60(74)77-9)16-32-23-62-35-13-11-10-12-33(32)35)56(55(71)48(30)54(70)47(31)49(24)65)87-45-21-40(52(68)28(5)81-45)85-44-20-41(53(69)27(4)80-44)86-46-22-61(7,75)58(72)29(6)82-46/h10-14,17,23,25-29,34,36-37,39-46,50-53,56-58,62,64-70,72,75H,15-16,18-22H2,1-9H3,(H,63,73)/t25-,26-,27-,28-,29-,34-,36+,37-,39-,40-,41-,42+,43+,44+,45+,46+,50-,51-,52-,53+,56+,57+,58-,61+/m1/s1" 6O6 InChIKey InChI 1.03 HDFPUIGVWMMVMM-CPYVCCANSA-N 6O6 SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)N[C@@H](Cc9c[nH]c%10ccccc9%10)C(=O)OC" 6O6 SMILES CACTVS 3.385 "CO[CH]([CH]1Cc2cc3cc(O[CH]4C[CH](O[CH]5C[CH](O)[CH](O)[CH](C)O5)[CH](O)[CH](C)O4)c(C)c(O)c3c(O)c2C(=O)[CH]1O[CH]6C[CH](O[CH]7C[CH](O[CH]8C[C](C)(O)[CH](O)[CH](C)O8)[CH](O)[CH](C)O7)[CH](O)[CH](C)O6)C(=O)N[CH](Cc9c[nH]c%10ccccc9%10)C(=O)OC" 6O6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(cc2cc3c(c(c2c1O)O)C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)OC)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O)O" 6O6 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)OC)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)OC9CC(C(C(O9)C)O)OC1CC(C(C(O1)C)O)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 6O6 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-(1H-indol-3-yl)propanoate (non-preferred name)" 6O6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "methyl (2~{S})-2-[[(2~{S})-2-[(2~{R},3~{S})-3-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{R},5~{S},6~{R})-4-[(2~{S},4~{S},5~{R},6~{R})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-7-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-5,10-bis(oxidanyl)-4-oxidanylidene-2,3-dihydro-1~{H}-anthracen-2-yl]-2-methoxy-ethanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6O6 "Create component" 2016-05-12 RCSB 6O6 "Initial release" 2016-09-14 RCSB 6O6 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6O6 _pdbx_chem_comp_synonyms.name "methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-(1H-indol-3-yl)propanoate (non-preferred name)" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##