data_6O7 # _chem_comp.id 6O7 _chem_comp.name "Plicamycin, mithramycin analogue MTM SA-Phe" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C59 H81 N 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-p yran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4 R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-y l]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-phenylpropanoate (non-preferred name) ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-12 _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 1188.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6O7 _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 5JW2 _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 6O7 C C1 C 0 1 N N R -27.053 -12.911 -6.274 0.695 4.025 -0.277 C 6O7 1 6O7 N N1 N 0 1 N N N -27.740 -16.402 -7.471 -1.064 6.131 -1.593 N 6O7 2 6O7 O14 O1 O 0 1 N N N -27.722 -9.806 -4.497 1.787 3.442 2.991 O14 6O7 3 6O7 C20 C2 C 0 1 N N N -27.123 -10.800 -4.850 1.285 3.126 1.932 C20 6O7 4 6O7 C19 C3 C 0 1 Y N N -25.637 -10.882 -4.751 0.094 2.270 1.883 C19 6O7 5 6O7 C41 C4 C 0 1 Y N N -24.879 -9.798 -4.340 -0.323 1.611 3.043 C41 6O7 6 6O7 O15 O2 O 0 1 N N N -25.463 -8.636 -4.003 0.368 1.758 4.198 O15 6O7 7 6O7 C42 C5 C 0 1 Y N N -23.505 -9.878 -4.267 -1.467 0.795 3.000 C42 6O7 8 6O7 C60 C6 C 0 1 Y N N -22.753 -8.778 -3.850 -1.916 0.111 4.148 C60 6O7 9 6O7 O23 O3 O 0 1 N N N -23.412 -7.626 -3.513 -1.242 0.230 5.320 O23 6O7 10 6O7 C58 C7 C 0 1 Y N N -21.359 -8.866 -3.790 -3.042 -0.678 4.074 C58 6O7 11 6O7 C59 C8 C 0 1 N N N -20.541 -7.670 -3.345 -3.523 -1.409 5.301 C59 6O7 12 6O7 C45 C9 C 0 1 Y N N -20.720 -10.066 -4.151 -3.742 -0.807 2.874 C45 6O7 13 6O7 O16 O4 O 0 1 N N N -19.343 -10.161 -4.083 -4.851 -1.589 2.825 O16 6O7 14 6O7 C46 C10 C 0 1 N N S -18.564 -11.004 -4.942 -5.524 -1.681 1.568 C46 6O7 15 6O7 O17 O5 O 0 1 N N N -18.459 -12.296 -4.339 -6.055 -0.401 1.217 O17 6O7 16 6O7 C50 C11 C 0 1 N N R -17.857 -13.251 -5.222 -6.730 -0.376 -0.042 C50 6O7 17 6O7 C51 C12 C 0 1 N N N -17.885 -14.601 -4.510 -7.228 1.043 -0.325 C51 6O7 18 6O7 C49 C13 C 0 1 N N R -16.432 -12.830 -5.639 -7.922 -1.336 -0.001 C49 6O7 19 6O7 O18 O6 O 0 1 N N N -15.938 -13.657 -6.701 -8.565 -1.354 -1.276 O18 6O7 20 6O7 C48 C14 C 0 1 N N R -16.373 -11.385 -6.131 -7.422 -2.743 0.342 C48 6O7 21 6O7 O19 O7 O 0 1 N N N -14.997 -10.986 -6.295 -8.535 -3.631 0.456 O19 6O7 22 6O7 C52 C15 C 0 1 N N S -14.801 -9.922 -7.243 -8.238 -4.984 0.102 C52 6O7 23 6O7 O20 O8 O 0 1 N N N -14.177 -10.381 -8.453 -7.907 -5.052 -1.286 O20 6O7 24 6O7 C56 C16 C 0 1 N N R -14.090 -9.372 -9.481 -7.566 -6.363 -1.741 C56 6O7 25 6O7 C57 C17 C 0 1 N N N -13.452 -9.927 -10.751 -7.206 -6.310 -3.227 C57 6O7 26 6O7 C55 C18 C 0 1 N N S -13.282 -8.175 -8.993 -8.761 -7.299 -1.539 C55 6O7 27 6O7 O21 O9 O 0 1 N N N -13.315 -7.115 -9.959 -8.404 -8.623 -1.939 O21 6O7 28 6O7 C54 C19 C 0 1 N N R -13.843 -7.681 -7.669 -9.154 -7.300 -0.058 C54 6O7 29 6O7 O22 O10 O 0 1 N N N -13.013 -6.627 -7.174 -10.314 -8.113 0.128 O22 6O7 30 6O7 C53 C20 C 0 1 N N N -13.934 -8.819 -6.650 -9.460 -5.864 0.379 C53 6O7 31 6O7 C47 C21 C 0 1 N N N -17.146 -10.463 -5.176 -6.668 -2.694 1.675 C47 6O7 32 6O7 C44 C22 C 0 1 Y N N -21.490 -11.165 -4.559 -3.321 -0.149 1.737 C44 6O7 33 6O7 C43 C23 C 0 1 Y N N -22.874 -11.063 -4.625 -2.178 0.660 1.781 C43 6O7 34 6O7 C18 C24 C 0 1 Y N N -23.624 -12.153 -5.038 -1.728 1.337 0.629 C18 6O7 35 6O7 C17 C25 C 0 1 Y N N -25.004 -12.063 -5.103 -0.618 2.120 0.674 C17 6O7 36 6O7 C16 C26 C 0 1 N N N -25.763 -13.285 -5.551 -0.170 2.808 -0.589 C16 6O7 37 6O7 C21 C27 C 0 1 N N S -27.890 -11.932 -5.448 1.867 3.602 0.618 C21 6O7 38 6O7 C1 C28 C 0 1 N N S -27.891 -14.144 -6.650 -0.147 5.077 0.448 C1 6O7 39 6O7 O3 O11 O 0 1 N N N -28.204 -14.820 -5.431 -0.651 4.527 1.667 O3 6O7 40 6O7 C15 C29 C 0 1 N N N -29.590 -14.952 -5.120 -0.842 5.491 2.704 C15 6O7 41 6O7 C2 C30 C 0 1 N N N -27.211 -15.172 -7.541 -1.299 5.491 -0.431 C2 6O7 42 6O7 O2 O12 O 0 1 N N N -26.224 -14.907 -8.220 -2.438 5.249 -0.091 O2 6O7 43 6O7 C3 C31 C 0 1 N N S -27.113 -17.600 -7.978 -2.185 6.533 -2.447 C3 6O7 44 6O7 C13 C32 C 0 1 N N N -28.036 -18.769 -7.864 -2.583 5.379 -3.330 C13 6O7 45 6O7 O1 O13 O 0 1 N N N -28.346 -19.413 -8.841 -1.992 4.328 -3.253 O1 6O7 46 6O7 O O14 O 0 1 N N N -28.552 -19.158 -6.564 -3.595 5.518 -4.201 O 6O7 47 6O7 C14 C33 C 0 1 N N N -28.343 -20.484 -6.079 -3.924 4.365 -5.019 C14 6O7 48 6O7 C4 C34 C 0 1 N N N -25.912 -17.929 -7.092 -1.762 7.719 -3.318 C4 6O7 49 6O7 C5 C35 C 0 1 Y N N -24.532 -17.559 -7.590 -1.481 8.911 -2.440 C5 6O7 50 6O7 C10 C36 C 0 1 Y N N -24.234 -17.014 -8.852 -2.498 9.794 -2.127 C10 6O7 51 6O7 C9 C37 C 0 1 Y N N -22.910 -16.723 -9.178 -2.241 10.888 -1.323 C9 6O7 52 6O7 C8 C38 C 0 1 Y N N -21.885 -16.983 -8.260 -0.966 11.100 -0.831 C8 6O7 53 6O7 C7 C39 C 0 1 Y N N -22.178 -17.532 -7.007 0.051 10.217 -1.143 C7 6O7 54 6O7 C6 C40 C 0 1 Y N N -23.500 -17.818 -6.677 -0.208 9.120 -1.944 C6 6O7 55 6O7 O4 O15 O 0 1 N N N -28.811 -11.352 -6.349 2.594 2.541 -0.004 O4 6O7 56 6O7 C22 C41 C 0 1 N N S -30.088 -11.082 -5.795 3.984 2.518 0.326 C22 6O7 57 6O7 O5 O16 O 0 1 N N N -30.842 -12.272 -5.943 4.616 3.692 -0.190 O5 6O7 58 6O7 C26 C42 C 0 1 N N R -32.161 -12.116 -5.448 6.011 3.782 0.108 C26 6O7 59 6O7 C27 C43 C 0 1 N N N -32.798 -13.483 -5.282 6.571 5.085 -0.466 C27 6O7 60 6O7 C25 C44 C 0 1 N N R -32.868 -11.239 -6.461 6.743 2.592 -0.518 C25 6O7 61 6O7 O6 O17 O 0 1 N N N -34.272 -11.196 -6.198 8.129 2.649 -0.174 O6 6O7 62 6O7 C24 C45 C 0 1 N N R -32.246 -9.851 -6.394 6.136 1.291 0.016 C24 6O7 63 6O7 C23 C46 C 0 1 N N N -30.729 -9.926 -6.558 4.635 1.277 -0.291 C23 6O7 64 6O7 O7 O18 O 0 1 N N N -32.757 -9.048 -7.463 6.765 0.175 -0.617 O7 6O7 65 6O7 C28 C47 C 0 1 N N S -33.882 -8.226 -7.164 6.818 -1.000 0.195 C28 6O7 66 6O7 O8 O19 O 0 1 N N N -35.071 -8.995 -7.234 7.650 -0.757 1.331 O8 6O7 67 6O7 C32 C48 C 0 1 N N R -36.210 -8.217 -6.906 7.752 -1.866 2.227 C32 6O7 68 6O7 C33 C49 C 0 1 N N N -37.374 -9.161 -6.657 8.640 -1.483 3.413 C33 6O7 69 6O7 C31 C50 C 0 1 N N S -36.454 -7.264 -8.064 8.367 -3.060 1.492 C31 6O7 70 6O7 O9 O20 O 0 1 N N N -36.711 -8.007 -9.270 9.690 -2.728 1.066 O9 6O7 71 6O7 C30 C51 C 0 1 N N R -35.256 -6.352 -8.290 7.505 -3.398 0.273 C30 6O7 72 6O7 C29 C52 C 0 1 N N N -33.920 -7.089 -8.181 7.395 -2.159 -0.622 C29 6O7 73 6O7 O10 O21 O 0 1 N N N -35.411 -5.829 -9.603 8.111 -4.465 -0.461 O10 6O7 74 6O7 C34 C53 C 0 1 N N S -34.586 -4.733 -9.959 7.179 -5.292 -1.160 C34 6O7 75 6O7 O12 O22 O 0 1 N N N -35.014 -3.569 -9.261 6.348 -5.974 -0.219 O12 6O7 76 6O7 C38 C54 C 0 1 N N R -34.363 -2.371 -9.670 5.358 -6.814 -0.817 C38 6O7 77 6O7 C39 C55 C 0 1 N N N -34.886 -1.238 -8.810 4.514 -7.467 0.280 C39 6O7 78 6O7 C37 C56 C 0 1 N N R -34.648 -2.124 -11.141 6.047 -7.901 -1.646 C37 6O7 79 6O7 O13 O23 O 0 1 N N N -34.005 -0.922 -11.568 5.058 -8.708 -2.290 O13 6O7 80 6O7 C36 C57 C 0 1 N N S -34.155 -3.306 -11.954 6.937 -7.239 -2.703 C36 6O7 81 6O7 C40 C58 C 0 1 N N N -34.505 -3.147 -13.415 7.689 -8.315 -3.488 C40 6O7 82 6O7 O11 O24 O 0 1 N N N -32.744 -3.446 -11.826 6.128 -6.473 -3.598 O11 6O7 83 6O7 C35 C59 C 0 1 N N N -34.789 -4.579 -11.452 7.941 -6.318 -2.004 C35 6O7 84 6O7 H1 H1 H 0 1 N N N -26.775 -12.403 -7.209 1.080 4.445 -1.206 H1 6O7 85 6O7 H2 H2 H 0 1 N N N -28.635 -16.497 -7.035 -0.154 6.325 -1.865 H2 6O7 86 6O7 H3 H3 H 0 1 N N N -26.406 -8.721 -4.081 0.065 2.494 4.746 H3 6O7 87 6O7 H4 H4 H 0 1 N N N -22.782 -6.965 -3.250 -1.547 0.959 5.877 H4 6O7 88 6O7 H5 H5 H 0 1 N N N -20.283 -7.056 -4.220 -4.222 -0.777 5.850 H5 6O7 89 6O7 H6 H6 H 0 1 N N N -21.128 -7.068 -2.635 -4.023 -2.330 5.003 H6 6O7 90 6O7 H7 H7 H 0 1 N N N -19.619 -8.018 -2.856 -2.672 -1.648 5.939 H7 6O7 91 6O7 H8 H8 H 0 1 N N N -19.062 -11.093 -5.919 -4.821 -2.006 0.802 H8 6O7 92 6O7 H9 H9 H 0 1 N N N -18.465 -13.335 -6.135 -6.043 -0.683 -0.830 H9 6O7 93 6O7 H10 H10 H 0 1 N N N -18.921 -14.850 -4.237 -6.380 1.727 -0.354 H10 6O7 94 6O7 H11 H11 H 0 1 N N N -17.486 -15.377 -5.180 -7.743 1.063 -1.286 H11 6O7 95 6O7 H12 H12 H 0 1 N N N -17.268 -14.549 -3.601 -7.916 1.350 0.462 H12 6O7 96 6O7 H13 H13 H 0 1 N N N -15.776 -12.925 -4.761 -8.630 -1.006 0.760 H13 6O7 97 6O7 H14 H14 H 0 1 N N N -15.960 -14.567 -6.430 -8.903 -0.493 -1.559 H14 6O7 98 6O7 H15 H15 H 0 1 N N N -16.873 -11.344 -7.110 -6.752 -3.093 -0.443 H15 6O7 99 6O7 H16 H16 H 0 1 N N N -15.779 -9.483 -7.491 -7.394 -5.337 0.695 H16 6O7 100 6O7 H17 H17 H 0 1 N N N -15.103 -9.023 -9.731 -6.714 -6.734 -1.173 H17 6O7 101 6O7 H18 H18 H 0 1 N N N -14.033 -10.791 -11.106 -8.059 -5.938 -3.795 H18 6O7 102 6O7 H19 H19 H 0 1 N N N -13.443 -9.148 -11.527 -6.355 -5.643 -3.371 H19 6O7 103 6O7 H20 H20 H 0 1 N N N -12.420 -10.242 -10.535 -6.947 -7.310 -3.574 H20 6O7 104 6O7 H21 H21 H 0 1 N N N -12.243 -8.498 -8.833 -9.602 -6.950 -2.139 H21 6O7 105 6O7 H22 H22 H 0 1 N N N -12.807 -6.378 -9.639 -8.139 -8.695 -2.867 H22 6O7 106 6O7 H23 H23 H 0 1 N N N -14.858 -7.297 -7.846 -8.331 -7.696 0.537 H23 6O7 107 6O7 H24 H24 H 0 1 N N N -13.358 -6.314 -6.346 -10.619 -8.160 1.044 H24 6O7 108 6O7 H25 H25 H 0 1 N N N -12.928 -9.210 -6.438 -9.686 -5.848 1.445 H25 6O7 109 6O7 H26 H26 H 0 1 N N N -14.388 -8.449 -5.719 -10.315 -5.487 -0.182 H26 6O7 110 6O7 H27 H27 H 0 1 N N N -16.615 -10.410 -4.214 -6.261 -3.680 1.899 H27 6O7 111 6O7 H28 H28 H 0 1 N N N -17.210 -9.457 -5.616 -7.350 -2.391 2.469 H28 6O7 112 6O7 H29 H29 H 0 1 N N N -21.006 -12.094 -4.823 -3.872 -0.258 0.814 H29 6O7 113 6O7 H30 H30 H 0 1 N N N -23.131 -13.075 -5.310 -2.270 1.232 -0.298 H30 6O7 114 6O7 H31 H31 H 0 1 N N N -26.012 -13.894 -4.669 -1.047 3.127 -1.151 H31 6O7 115 6O7 H32 H32 H 0 1 N N N -25.128 -13.869 -6.233 0.405 2.106 -1.193 H32 6O7 116 6O7 H33 H33 H 0 1 N N N -28.414 -12.485 -4.654 2.527 4.453 0.791 H33 6O7 117 6O7 H34 H34 H 0 1 N N N -28.815 -13.804 -7.141 0.471 5.947 0.670 H34 6O7 118 6O7 H35 H35 H 0 1 N N N -29.703 -15.486 -4.165 0.109 5.969 2.937 H35 6O7 119 6O7 H36 H36 H 0 1 N N N -30.044 -13.953 -5.038 -1.556 6.245 2.373 H36 6O7 120 6O7 H37 H37 H 0 1 N N N -30.092 -15.518 -5.918 -1.226 4.994 3.595 H37 6O7 121 6O7 H38 H38 H 0 1 N N N -26.787 -17.468 -9.020 -3.031 6.823 -1.824 H38 6O7 122 6O7 H39 H39 H 0 1 N N N -28.803 -20.588 -5.085 -4.757 4.612 -5.677 H39 6O7 123 6O7 H40 H40 H 0 1 N N N -28.801 -21.204 -6.773 -3.057 4.085 -5.619 H40 6O7 124 6O7 H41 H41 H 0 1 N N N -27.263 -20.682 -6.006 -4.204 3.531 -4.376 H41 6O7 125 6O7 H42 H42 H 0 1 N N N -26.062 -17.411 -6.133 -0.863 7.458 -3.875 H42 6O7 126 6O7 H43 H43 H 0 1 N N N -25.918 -19.016 -6.926 -2.564 7.961 -4.015 H43 6O7 127 6O7 H44 H44 H 0 1 N N N -25.024 -16.823 -9.563 -3.494 9.629 -2.512 H44 6O7 128 6O7 H45 H45 H 0 1 N N N -22.674 -16.296 -10.141 -3.035 11.578 -1.079 H45 6O7 129 6O7 H46 H46 H 0 1 N N N -20.861 -16.758 -8.521 -0.765 11.955 -0.203 H46 6O7 130 6O7 H47 H47 H 0 1 N N N -21.385 -17.732 -6.301 1.046 10.382 -0.759 H47 6O7 131 6O7 H48 H48 H 0 1 N N N -23.732 -18.242 -5.711 0.585 8.428 -2.185 H48 6O7 132 6O7 H49 H49 H 0 1 N N N -30.000 -10.808 -4.733 4.101 2.489 1.409 H49 6O7 133 6O7 H50 H50 H 0 1 N N N -32.149 -11.604 -4.474 6.154 3.770 1.188 H50 6O7 134 6O7 H51 H51 H 0 1 N N N -32.235 -14.062 -4.535 6.050 5.932 -0.021 H51 6O7 135 6O7 H52 H52 H 0 1 N N N -33.839 -13.364 -4.946 7.635 5.154 -0.239 H52 6O7 136 6O7 H53 H53 H 0 1 N N N -32.783 -14.014 -6.245 6.429 5.097 -1.547 H53 6O7 137 6O7 H54 H54 H 0 1 N N N -32.691 -11.652 -7.465 6.635 2.626 -1.602 H54 6O7 138 6O7 H55 H55 H 0 1 N N N -34.631 -12.074 -6.247 8.578 3.448 -0.481 H55 6O7 139 6O7 H56 H56 H 0 1 N N N -32.482 -9.394 -5.422 6.288 1.233 1.093 H56 6O7 140 6O7 H57 H57 H 0 1 N N N -30.500 -10.046 -7.627 4.185 0.380 0.134 H57 6O7 141 6O7 H58 H58 H 0 1 N N N -30.293 -8.984 -6.193 4.484 1.285 -1.370 H58 6O7 142 6O7 H59 H59 H 0 1 N N N -33.773 -7.793 -6.159 5.812 -1.256 0.529 H59 6O7 143 6O7 H60 H60 H 0 1 N N N -36.024 -7.631 -5.994 6.759 -2.133 2.588 H60 6O7 144 6O7 H61 H61 H 0 1 N N N -37.136 -9.822 -5.810 8.202 -0.632 3.935 H61 6O7 145 6O7 H62 H62 H 0 1 N N N -38.276 -8.577 -6.424 8.717 -2.329 4.096 H62 6O7 146 6O7 H63 H63 H 0 1 N N N -37.553 -9.768 -7.557 9.633 -1.216 3.051 H63 6O7 147 6O7 H64 H64 H 0 1 N N N -37.327 -6.639 -7.824 8.405 -3.919 2.162 H64 6O7 148 6O7 H65 H65 H 0 1 N N N -37.458 -8.579 -9.137 10.290 -2.498 1.789 H65 6O7 149 6O7 H66 H66 H 0 1 N N N -35.278 -5.540 -7.548 6.510 -3.700 0.602 H66 6O7 150 6O7 H67 H67 H 0 1 N N N -33.682 -7.509 -9.169 6.738 -2.375 -1.464 H67 6O7 151 6O7 H68 H68 H 0 1 N N N -33.150 -6.356 -7.900 8.384 -1.888 -0.990 H68 6O7 152 6O7 H69 H69 H 0 1 N N N -33.528 -4.950 -9.750 6.561 -4.674 -1.810 H69 6O7 153 6O7 H70 H70 H 0 1 N N N -33.276 -2.459 -9.526 4.715 -6.216 -1.462 H70 6O7 154 6O7 H71 H71 H 0 1 N N N -34.664 -1.447 -7.753 4.025 -6.693 0.871 H71 6O7 155 6O7 H72 H72 H 0 1 N N N -34.400 -0.297 -9.108 3.759 -8.108 -0.176 H72 6O7 156 6O7 H73 H73 H 0 1 N N N -35.974 -1.147 -8.945 5.156 -8.066 0.925 H73 6O7 157 6O7 H74 H74 H 0 1 N N N -35.736 -2.034 -11.277 6.658 -8.525 -0.994 H74 6O7 158 6O7 H75 H75 H 0 1 N N N -34.323 -0.191 -11.051 4.456 -9.154 -1.680 H75 6O7 159 6O7 H76 H76 H 0 1 N N N -35.594 -3.038 -13.522 8.325 -7.841 -4.236 H76 6O7 160 6O7 H77 H77 H 0 1 N N N -34.006 -2.252 -13.816 8.306 -8.899 -2.804 H77 6O7 161 6O7 H78 H78 H 0 1 N N N -34.169 -4.035 -13.971 6.973 -8.972 -3.982 H78 6O7 162 6O7 H79 H79 H 0 1 N N N -32.517 -3.546 -10.909 6.628 -6.019 -4.290 H79 6O7 163 6O7 H80 H80 H 0 1 N N N -35.867 -4.554 -11.668 8.542 -5.800 -2.751 H80 6O7 164 6O7 H81 H81 H 0 1 N N N -34.332 -5.436 -11.968 8.590 -6.910 -1.359 H81 6O7 165 # # 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 6O7 C40 C36 SING N N 1 6O7 C36 O11 SING N N 2 6O7 C36 C35 SING N N 3 6O7 C36 C37 SING N N 4 6O7 O13 C37 SING N N 5 6O7 C35 C34 SING N N 6 6O7 C37 C38 SING N N 7 6O7 C57 C56 SING N N 8 6O7 O21 C55 SING N N 9 6O7 C34 O10 SING N N 10 6O7 C34 O12 SING N N 11 6O7 C38 O12 SING N N 12 6O7 C38 C39 SING N N 13 6O7 O10 C30 SING N N 14 6O7 C56 C55 SING N N 15 6O7 C56 O20 SING N N 16 6O7 O9 C31 SING N N 17 6O7 C9 C10 DOUB Y N 18 6O7 C9 C8 SING Y N 19 6O7 C55 C54 SING N N 20 6O7 C10 C5 SING Y N 21 6O7 O1 C13 DOUB N N 22 6O7 O20 C52 SING N N 23 6O7 C30 C29 SING N N 24 6O7 C30 C31 SING N N 25 6O7 C8 C7 DOUB Y N 26 6O7 O2 C2 DOUB N N 27 6O7 C29 C28 SING N N 28 6O7 C31 C32 SING N N 29 6O7 C3 C13 SING N N 30 6O7 C3 N SING N N 31 6O7 C3 C4 SING N N 32 6O7 C13 O SING N N 33 6O7 C54 O22 SING N N 34 6O7 C54 C53 SING N N 35 6O7 C5 C4 SING N N 36 6O7 C5 C6 DOUB Y N 37 6O7 C2 N SING N N 38 6O7 C2 C1 SING N N 39 6O7 O7 C28 SING N N 40 6O7 O7 C24 SING N N 41 6O7 C52 C53 SING N N 42 6O7 C52 O19 SING N N 43 6O7 O8 C28 SING N N 44 6O7 O8 C32 SING N N 45 6O7 C7 C6 SING Y N 46 6O7 C32 C33 SING N N 47 6O7 O18 C49 SING N N 48 6O7 C1 C SING N N 49 6O7 C1 O3 SING N N 50 6O7 O C14 SING N N 51 6O7 C23 C24 SING N N 52 6O7 C23 C22 SING N N 53 6O7 C25 C24 SING N N 54 6O7 C25 O6 SING N N 55 6O7 C25 C26 SING N N 56 6O7 O4 C22 SING N N 57 6O7 O4 C21 SING N N 58 6O7 O19 C48 SING N N 59 6O7 C C16 SING N N 60 6O7 C C21 SING N N 61 6O7 C48 C49 SING N N 62 6O7 C48 C47 SING N N 63 6O7 O5 C22 SING N N 64 6O7 O5 C26 SING N N 65 6O7 C49 C50 SING N N 66 6O7 C16 C17 SING N N 67 6O7 C21 C20 SING N N 68 6O7 C26 C27 SING N N 69 6O7 O3 C15 SING N N 70 6O7 C50 C51 SING N N 71 6O7 C50 O17 SING N N 72 6O7 C47 C46 SING N N 73 6O7 C17 C18 DOUB Y N 74 6O7 C17 C19 SING Y N 75 6O7 C18 C43 SING Y N 76 6O7 C46 O17 SING N N 77 6O7 C46 O16 SING N N 78 6O7 C20 C19 SING N N 79 6O7 C20 O14 DOUB N N 80 6O7 C19 C41 DOUB Y N 81 6O7 C43 C44 DOUB Y N 82 6O7 C43 C42 SING Y N 83 6O7 C44 C45 SING Y N 84 6O7 C41 C42 SING Y N 85 6O7 C41 O15 SING N N 86 6O7 C42 C60 DOUB Y N 87 6O7 C45 O16 SING N N 88 6O7 C45 C58 DOUB Y N 89 6O7 C60 C58 SING Y N 90 6O7 C60 O23 SING N N 91 6O7 C58 C59 SING N N 92 6O7 C H1 SING N N 93 6O7 N H2 SING N N 94 6O7 O15 H3 SING N N 95 6O7 O23 H4 SING N N 96 6O7 C59 H5 SING N N 97 6O7 C59 H6 SING N N 98 6O7 C59 H7 SING N N 99 6O7 C46 H8 SING N N 100 6O7 C50 H9 SING N N 101 6O7 C51 H10 SING N N 102 6O7 C51 H11 SING N N 103 6O7 C51 H12 SING N N 104 6O7 C49 H13 SING N N 105 6O7 O18 H14 SING N N 106 6O7 C48 H15 SING N N 107 6O7 C52 H16 SING N N 108 6O7 C56 H17 SING N N 109 6O7 C57 H18 SING N N 110 6O7 C57 H19 SING N N 111 6O7 C57 H20 SING N N 112 6O7 C55 H21 SING N N 113 6O7 O21 H22 SING N N 114 6O7 C54 H23 SING N N 115 6O7 O22 H24 SING N N 116 6O7 C53 H25 SING N N 117 6O7 C53 H26 SING N N 118 6O7 C47 H27 SING N N 119 6O7 C47 H28 SING N N 120 6O7 C44 H29 SING N N 121 6O7 C18 H30 SING N N 122 6O7 C16 H31 SING N N 123 6O7 C16 H32 SING N N 124 6O7 C21 H33 SING N N 125 6O7 C1 H34 SING N N 126 6O7 C15 H35 SING N N 127 6O7 C15 H36 SING N N 128 6O7 C15 H37 SING N N 129 6O7 C3 H38 SING N N 130 6O7 C14 H39 SING N N 131 6O7 C14 H40 SING N N 132 6O7 C14 H41 SING N N 133 6O7 C4 H42 SING N N 134 6O7 C4 H43 SING N N 135 6O7 C10 H44 SING N N 136 6O7 C9 H45 SING N N 137 6O7 C8 H46 SING N N 138 6O7 C7 H47 SING N N 139 6O7 C6 H48 SING N N 140 6O7 C22 H49 SING N N 141 6O7 C26 H50 SING N N 142 6O7 C27 H51 SING N N 143 6O7 C27 H52 SING N N 144 6O7 C27 H53 SING N N 145 6O7 C25 H54 SING N N 146 6O7 O6 H55 SING N N 147 6O7 C24 H56 SING N N 148 6O7 C23 H57 SING N N 149 6O7 C23 H58 SING N N 150 6O7 C28 H59 SING N N 151 6O7 C32 H60 SING N N 152 6O7 C33 H61 SING N N 153 6O7 C33 H62 SING N N 154 6O7 C33 H63 SING N N 155 6O7 C31 H64 SING N N 156 6O7 O9 H65 SING N N 157 6O7 C30 H66 SING N N 158 6O7 C29 H67 SING N N 159 6O7 C29 H68 SING N N 160 6O7 C34 H69 SING N N 161 6O7 C38 H70 SING N N 162 6O7 C39 H71 SING N N 163 6O7 C39 H72 SING N N 164 6O7 C39 H73 SING N N 165 6O7 C37 H74 SING N N 166 6O7 O13 H75 SING N N 167 6O7 C40 H76 SING N N 168 6O7 C40 H77 SING N N 169 6O7 C40 H78 SING N N 170 6O7 O11 H79 SING N N 171 6O7 C35 H80 SING N N 172 6O7 C35 H81 SING N N 173 # # 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 6O7 SMILES ACDLabs 12.01 "C1(Cc8c(C(=O)C1OC2OC(C)C(C(C2)OC3OC(C)C(O)C(C3)OC4OC(C)C(O)C(O)(C4)C)O)c(c7c(c(C)c(OC5OC(C)C(O)C(C5)OC6CC(C(C(O6)C)O)O)cc7c8)O)O)C(OC)C(NC(C(OC)=O)Cc9ccccc9)=O" 6O7 InChI InChI 1.03 "InChI=1S/C59H81NO24/c1-24-36(80-41-20-37(49(64)26(3)76-41)81-40-19-35(61)48(63)25(2)75-40)18-32-16-31-17-33(55(73-8)57(70)60-34(58(71)74-9)15-30-13-11-10-12-14-30)54(53(68)46(31)52(67)45(32)47(24)62)84-43-22-38(50(65)28(5)78-43)82-42-21-39(51(66)27(4)77-42)83-44-23-59(7,72)56(69)29(6)79-44/h10-14,16,18,25-29,33-35,37-44,48-51,54-56,61-67,69,72H,15,17,19-23H2,1-9H3,(H,60,70)/t25-,26-,27-,28-,29-,33-,34+,35-,37-,38-,39-,40+,41+,42+,43+,44+,48-,49-,50-,51+,54+,55+,56-,59+/m1/s1" 6O7 InChIKey InChI 1.03 WHRHJGQUYQCUGP-NIMSAUJISA-N 6O7 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](Cc9ccccc9)C(=O)OC" 6O7 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](Cc9ccccc9)C(=O)OC" 6O7 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](Cc4ccccc4)C(=O)OC)OC)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O)O[C@H]7C[C@]([C@@H]([C@H](O7)C)O)(C)O)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O)O" 6O7 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)NC(Cc4ccccc4)C(=O)OC)OC)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)(C)O)OC8CC(C(C(O8)C)O)OC9CC(C(C(O9)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 6O7 "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-phenylpropanoate (non-preferred name)" 6O7 "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-phenyl-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 6O7 "Create component" 2016-05-12 RCSB 6O7 "Initial release" 2016-09-14 RCSB 6O7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6O7 _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-phenylpropanoate (non-preferred name)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##