data_6NO # _chem_comp.id 6NO _chem_comp.name Avilamycin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C61 H88 Cl2 O32" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-11 _chem_comp.pdbx_modified_date 2016-11-04 _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 1404.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6NO _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 5JVG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6NO C01 C1 C 0 1 Y N N 103.086 99.398 89.247 -19.530 -1.387 -0.421 C01 6NO 1 6NO O01 O1 O 0 1 N N N 103.284 99.913 87.999 -20.778 -1.778 -0.784 O01 6NO 2 6NO C02 C2 C 0 1 Y N N 103.016 100.259 90.333 -18.640 -0.934 -1.385 C02 6NO 3 6NO CL2 CL2 CL 0 0 N N N 103.187 101.991 90.103 -19.122 -0.875 -3.052 CL02 6NO 4 6NO C03 C3 C 0 1 Y N N 102.816 99.691 91.589 -17.368 -0.528 -1.018 C03 6NO 5 6NO O03 O2 O 0 1 N N N 102.740 100.513 92.673 -16.497 -0.084 -1.959 O03 6NO 6 6NO C04 C4 C 0 1 Y N N 102.681 98.317 91.782 -16.983 -0.577 0.331 C04 6NO 7 6NO C05 C5 C 0 1 Y N N 102.758 97.481 90.657 -17.888 -1.036 1.294 C05 6NO 8 6NO C06 C6 C 0 1 Y N N 102.961 98.025 89.390 -19.149 -1.436 0.917 C06 6NO 9 6NO CL1 CL1 CL 0 0 N N N 103.055 97.002 87.996 -20.271 -2.004 2.115 CL06 6NO 10 6NO C07 C7 C 0 1 N N N 101.431 101.101 92.732 -16.507 1.317 -2.243 C07 6NO 11 6NO C08 C8 C 0 1 N N N 102.645 96.103 90.747 -17.481 -1.091 2.744 C08 6NO 12 6NO C09 C9 C 0 1 N N N 102.487 97.828 93.082 -15.633 -0.148 0.730 C09 6NO 13 6NO O09 O3 O 0 1 N N N 101.590 97.028 93.354 -15.428 1.012 1.031 O09 6NO 14 6NO C10 C10 C 0 1 N N S 103.302 97.549 98.206 -10.446 -0.669 0.927 C10 6NO 15 6NO C11 C11 C 0 1 N N N 102.966 96.412 97.242 -11.135 -1.162 2.202 C11 6NO 16 6NO C12 C12 C 0 1 N N R 103.493 96.687 95.844 -12.536 -1.671 1.851 C12 6NO 17 6NO O12 O4 O 0 1 N N N 103.078 95.623 94.966 -13.214 -2.067 3.046 O12 6NO 18 6NO C13 C13 C 0 1 N N S 102.929 98.023 95.369 -13.319 -0.548 1.165 C13 6NO 19 6NO O13 O5 O 0 1 N N N 103.360 98.322 94.015 -14.624 -1.041 0.762 O13 6NO 20 6NO C14 C14 C 0 1 N N R 103.413 99.092 96.356 -12.546 -0.079 -0.071 C14 6NO 21 6NO O14 O6 O 0 1 N N N 102.857 98.820 97.666 -11.241 0.352 0.321 O14 6NO 22 6NO C15 C15 C 0 1 N N N 102.974 100.485 95.909 -13.291 1.084 -0.728 C15 6NO 23 6NO C16 C16 C 0 1 N N R 101.768 99.074 103.112 -5.737 0.681 -0.989 C16 6NO 24 6NO C17 C17 C 0 1 N N N 100.878 99.468 101.951 -6.793 1.785 -0.935 C17 6NO 25 6NO C18 C18 C 0 1 N N R 101.040 98.417 100.863 -7.727 1.531 0.253 C18 6NO 26 6NO O18 O7 O 0 1 N N N 100.204 98.753 99.733 -8.767 2.510 0.261 O18 6NO 27 6NO C19 C19 C 0 1 N N S 102.513 98.324 100.450 -8.337 0.133 0.118 C19 6NO 28 6NO O19 O8 O 0 1 N N N 102.686 97.229 99.502 -9.159 -0.141 1.254 O19 6NO 29 6NO C20 C20 C 0 1 N N R 103.353 98.070 101.708 -7.212 -0.903 0.039 C20 6NO 30 6NO O20 O9 O 0 1 N N N 103.136 99.104 102.691 -6.362 -0.598 -1.069 O20 6NO 31 6NO C21 C21 C 0 1 N N N 104.848 97.998 101.377 -7.814 -2.297 -0.149 C21 6NO 32 6NO C22 C22 C 0 1 N N S 100.652 97.140 107.205 -1.293 1.762 -0.260 C22 6NO 33 6NO C23 C23 C 0 1 N N N 100.736 96.744 105.732 -2.604 1.699 0.531 C23 6NO 34 6NO C24 C24 C 0 1 N N R 101.471 97.835 104.970 -3.580 0.868 -0.276 C24 6NO 35 6NO O24 O10 O 0 1 N N N 101.390 97.721 103.550 -4.915 0.744 0.196 O24 6NO 36 6NO C25 C25 C 0 1 N N R 100.751 99.139 105.129 -3.792 1.616 -1.625 C25 6NO 37 6NO O25 O11 O 0 1 N N N 101.578 99.960 104.284 -4.897 0.880 -2.151 O25 6NO 38 6NO C26 C26 C 0 1 N N R 100.795 99.514 106.597 -2.477 1.533 -2.376 C26 6NO 39 6NO O26 O12 O 0 1 N N N 100.074 98.488 107.346 -1.500 2.234 -1.587 O26 6NO 40 6NO C27 C27 C 0 1 N N N 102.917 97.950 105.467 -2.990 -0.519 -0.538 C27 6NO 41 6NO C28 C28 C 0 1 N N N 100.169 100.894 106.799 -2.616 2.198 -3.747 C28 6NO 42 6NO C29 C29 C 0 1 N N S 98.979 95.722 111.524 3.217 1.650 -0.005 C29 6NO 43 6NO C30 C30 C 0 1 N N R 99.222 95.257 110.074 1.789 1.581 0.544 C30 6NO 44 6NO O30 O13 O 0 1 N N N 100.317 94.346 110.011 1.242 0.285 0.290 O30 6NO 45 6NO C31 C31 C 0 1 N N R 99.545 96.488 109.244 0.932 2.645 -0.148 C31 6NO 46 6NO O31 O14 O 0 1 N N N 99.859 96.127 107.886 -0.384 2.637 0.410 O31 6NO 47 6NO C32 C32 C 0 1 N N S 98.331 97.381 109.303 1.572 4.020 0.067 C32 6NO 48 6NO O32 O15 O 0 1 N N N 97.190 96.646 108.839 1.583 4.327 1.463 O32 6NO 49 6NO C33 C33 C 0 1 N N R 98.092 97.782 110.745 3.007 3.995 -0.463 C33 6NO 50 6NO O33 O16 O 0 1 N N N 97.837 96.609 111.553 3.741 2.964 0.200 O33 6NO 51 6NO C34 C34 C 0 1 N N N 97.170 96.598 107.407 0.489 5.143 1.887 C34 6NO 52 6NO C35 C35 C 0 1 N N N 96.887 98.712 110.803 3.673 5.346 -0.197 C35 6NO 53 6NO C36 C36 C 0 1 N N S 98.898 93.504 115.680 8.149 -0.023 0.601 C36 6NO 54 6NO C37 C37 C 0 1 N N S 99.015 92.765 114.344 7.708 1.429 0.394 C37 6NO 55 6NO O37 O17 O 0 1 N N N 99.353 91.387 114.533 7.766 1.751 -0.997 O37 6NO 56 6NO C38 C38 C 0 1 N N S 97.710 92.960 113.583 6.271 1.595 0.898 C38 6NO 57 6NO O38 O18 O 0 1 N N N 96.575 92.556 114.383 5.826 2.928 0.641 O38 6NO 58 6NO C39 C39 C 0 1 N N S 97.688 94.423 113.198 5.366 0.602 0.163 C39 6NO 59 6NO O39 O19 O 0 1 N N N 98.877 94.575 112.403 4.036 0.698 0.677 O39 6NO 60 6NO C40 C40 C 0 1 N N R 97.756 95.335 114.449 5.897 -0.817 0.379 C40 6NO 61 6NO O40 O20 O 0 1 N N N 98.826 94.927 115.346 7.247 -0.895 -0.083 O40 6NO 62 6NO C41 C41 C 0 1 N N N 100.758 91.270 114.248 9.026 2.278 -1.419 C41 6NO 63 6NO C42 C42 C 0 1 N N N 96.449 95.402 115.245 5.032 -1.810 -0.401 C42 6NO 64 6NO O42 O21 O 0 1 N N N 96.620 96.354 116.305 5.455 -3.143 -0.108 O42 6NO 65 6NO C43 C43 C 0 1 N N N 96.927 97.660 115.792 4.708 -4.153 -0.789 C43 6NO 66 6NO C44 C44 C 0 1 N N S 98.420 91.568 116.888 10.020 -1.495 0.325 C44 6NO 67 6NO O44 O22 O 0 1 N N N 97.849 92.880 116.530 9.468 -0.199 0.081 O44 6NO 68 6NO C45 C45 C 0 1 N N R 98.707 91.387 118.394 11.381 -1.602 -0.386 C45 6NO 69 6NO O45 O23 O 0 1 N N N 99.527 90.209 118.528 11.901 -2.952 -0.260 O45 6NO 70 6NO C46 C46 C 0 1 N N R 97.399 91.136 119.113 12.315 -0.623 0.298 C46 6NO 71 6NO O46 O24 O 0 1 N N N 97.557 90.755 120.495 13.675 -0.594 -0.112 O46 6NO 72 6NO C47 C47 C 0 1 N N S 96.831 89.872 118.584 12.439 -1.086 1.779 C47 6NO 73 6NO O47 O25 O 0 1 N N N 95.693 89.839 119.434 13.523 -0.263 2.212 O47 6NO 74 6NO C48 C48 C 0 1 N N N 96.478 90.119 117.146 11.085 -0.848 2.419 C48 6NO 75 6NO O48 O26 O 0 1 N N N 97.677 90.401 116.401 10.143 -1.689 1.730 O48 6NO 76 6NO C49 C49 C 0 1 N N R 96.347 89.944 120.744 14.426 -0.292 1.082 C49 6NO 77 6NO C50 C50 C 0 1 N N R 95.425 90.617 121.765 15.136 1.036 0.942 C50 6NO 78 6NO O50 O27 O 0 1 N N N 95.151 91.995 121.486 14.355 2.174 0.581 O50 6NO 79 6NO C51 C51 C 0 1 N N R 96.175 90.801 123.022 16.052 0.921 -0.312 C51 6NO 80 6NO O51 O28 O 0 1 N N N 95.182 91.481 123.777 16.434 2.273 -0.514 O51 6NO 81 6NO C52 C52 C 0 1 N N S 96.534 89.445 123.584 17.131 -0.086 0.030 C52 6NO 82 6NO O52 O29 O 0 1 N N N 95.354 88.662 123.802 17.837 0.336 1.199 O52 6NO 83 6NO C53 C53 C 0 1 N N R 97.432 88.749 122.559 16.429 -1.429 0.298 C53 6NO 84 6NO O53 O30 O 0 1 N N N 96.747 88.638 121.277 15.417 -1.305 1.293 O53 6NO 85 6NO C54 C54 C 0 1 N N N 94.729 92.488 122.804 15.332 3.067 -0.015 C54 6NO 86 6NO C71 C55 C 0 1 N N N 100.376 90.183 119.596 11.565 -3.826 -1.222 C71 6NO 87 6NO O71 O31 O 0 1 N N N 100.545 91.112 120.389 10.860 -3.474 -2.139 O71 6NO 88 6NO C72 C56 C 0 1 N N N 101.157 88.869 119.721 12.066 -5.246 -1.159 C72 6NO 89 6NO C73 C57 C 0 1 N N N 102.005 88.678 118.461 11.571 -5.905 0.129 C73 6NO 90 6NO C74 C58 C 0 1 N N N 102.066 88.908 120.948 11.542 -6.026 -2.366 C74 6NO 91 6NO C75 C59 C 0 1 N N N 97.253 89.656 124.907 18.088 -0.226 -1.125 C75 6NO 92 6NO O75 O32 O 0 1 N N N 98.213 90.417 125.010 17.723 0.031 -2.247 O75 6NO 93 6NO C76 C60 C 0 1 N N N 96.666 88.913 126.103 19.502 -0.688 -0.881 C76 6NO 94 6NO C77 C61 C 0 1 N N N 97.813 87.357 123.054 17.467 -2.451 0.766 C77 6NO 95 6NO H1 H1 H 0 1 N N N 103.351 100.859 88.053 -21.431 -1.065 -0.776 H1 6NO 96 6NO H2 H2 H 0 1 N N N 101.366 101.765 93.606 -15.765 1.537 -3.011 H2 6NO 97 6NO H3 H3 H 0 1 N N N 101.248 101.682 91.816 -17.495 1.608 -2.599 H3 6NO 98 6NO H4 H4 H 0 1 N N N 100.676 100.306 92.819 -16.268 1.873 -1.337 H4 6NO 99 6NO H5 H5 H 0 1 N N N 103.641 95.662 90.900 -17.727 -0.146 3.227 H5 6NO 100 6NO H6 H6 H 0 1 N N N 101.995 95.843 91.595 -18.014 -1.902 3.240 H6 6NO 101 6NO H7 H7 H 0 1 N N N 102.209 95.709 89.817 -16.407 -1.266 2.814 H7 6NO 102 6NO H8 H8 H 0 1 N N N 104.394 97.576 98.331 -10.331 -1.501 0.231 H8 6NO 103 6NO H9 H9 H 0 1 N N N 101.873 96.296 97.195 -10.552 -1.972 2.641 H9 6NO 104 6NO H10 H10 H 0 1 N N N 103.418 95.482 97.617 -11.212 -0.341 2.914 H10 6NO 105 6NO H11 H11 H 0 1 N N N 104.591 96.750 95.876 -12.457 -2.524 1.178 H11 6NO 106 6NO H12 H12 H 0 1 N N N 102.507 95.973 94.292 -12.769 -2.773 3.535 H12 6NO 107 6NO H13 H13 H 0 1 N N N 101.831 97.978 95.409 -13.442 0.286 1.856 H13 6NO 108 6NO H14 H14 H 0 1 N N N 104.512 99.062 96.401 -12.459 -0.902 -0.779 H14 6NO 109 6NO H15 H15 H 0 1 N N N 103.333 101.233 96.632 -13.377 1.908 -0.019 H15 6NO 110 6NO H16 H16 H 0 1 N N N 103.397 100.702 94.917 -12.740 1.418 -1.607 H16 6NO 111 6NO H17 H17 H 0 1 N N N 101.876 100.524 95.856 -14.287 0.756 -1.026 H17 6NO 112 6NO H18 H18 H 0 1 N N N 101.179 100.454 101.567 -6.303 2.751 -0.814 H18 6NO 113 6NO H19 H19 H 0 1 N N N 99.829 99.507 102.280 -7.370 1.782 -1.860 H19 6NO 114 6NO H20 H20 H 0 1 N N N 100.732 97.443 101.271 -7.160 1.593 1.182 H20 6NO 115 6NO H21 H21 H 0 1 N N N 99.298 98.805 100.013 -8.450 3.421 0.337 H21 6NO 116 6NO H22 H22 H 0 1 N N N 102.823 99.276 99.994 -8.940 0.085 -0.789 H22 6NO 117 6NO H23 H23 H 0 1 N N N 103.050 97.100 102.130 -6.631 -0.879 0.961 H23 6NO 118 6NO H24 H24 H 0 1 N N N 105.420 97.815 102.299 -8.462 -2.298 -1.026 H24 6NO 119 6NO H25 H25 H 0 1 N N N 105.027 97.178 100.666 -7.013 -3.023 -0.287 H25 6NO 120 6NO H26 H26 H 0 1 N N N 105.170 98.949 100.928 -8.397 -2.563 0.733 H26 6NO 121 6NO H27 H27 H 0 1 N N N 101.671 97.142 107.620 -0.860 0.762 -0.301 H27 6NO 122 6NO H28 H28 H 0 1 N N N 99.722 96.627 105.323 -2.431 1.233 1.501 H28 6NO 123 6NO H29 H29 H 0 1 N N N 101.282 95.794 105.636 -3.004 2.704 0.668 H29 6NO 124 6NO H30 H30 H 0 1 N N N 99.715 99.074 104.766 -4.063 2.656 -1.448 H30 6NO 125 6NO H31 H31 H 0 1 N N N 101.844 99.548 106.927 -2.182 0.490 -2.496 H31 6NO 126 6NO H32 H32 H 0 1 N N N 102.923 98.035 106.564 -2.032 -0.417 -1.046 H32 6NO 127 6NO H33 H33 H 0 1 N N N 103.480 97.054 105.166 -2.845 -1.037 0.411 H33 6NO 128 6NO H34 H34 H 0 1 N N N 103.386 98.843 105.028 -3.674 -1.093 -1.163 H34 6NO 129 6NO H35 H35 H 0 1 N N N 100.204 101.160 107.866 -2.889 3.245 -3.617 H35 6NO 130 6NO H36 H36 H 0 1 N N N 100.730 101.640 106.216 -1.667 2.134 -4.280 H36 6NO 131 6NO H37 H37 H 0 1 N N N 99.123 100.875 106.460 -3.389 1.688 -4.321 H37 6NO 132 6NO H38 H38 H 0 1 N N N 99.865 96.301 111.825 3.208 1.425 -1.071 H38 6NO 133 6NO H39 H39 H 0 1 N N N 98.304 94.788 109.689 1.802 1.766 1.618 H39 6NO 134 6NO H40 H40 H 0 1 N N N 100.118 93.575 110.529 1.739 -0.438 0.696 H40 6NO 135 6NO H41 H41 H 0 1 N N N 100.398 97.012 109.700 0.878 2.431 -1.216 H41 6NO 136 6NO H42 H42 H 0 1 N N N 98.497 98.279 108.689 0.998 4.776 -0.469 H42 6NO 137 6NO H43 H43 H 0 1 N N N 98.976 98.316 111.122 2.996 3.800 -1.536 H43 6NO 138 6NO H44 H44 H 0 1 N N N 96.289 96.031 107.071 0.620 5.409 2.936 H44 6NO 139 6NO H45 H45 H 0 1 N N N 97.122 97.621 107.007 0.456 6.050 1.284 H45 6NO 140 6NO H46 H46 H 0 1 N N N 98.084 96.105 107.044 -0.443 4.591 1.766 H46 6NO 141 6NO H47 H47 H 0 1 N N N 96.703 99.010 111.846 3.770 5.498 0.878 H47 6NO 142 6NO H48 H48 H 0 1 N N N 97.085 99.607 110.195 4.661 5.362 -0.657 H48 6NO 143 6NO H49 H49 H 0 1 N N N 96.002 98.190 110.410 3.062 6.142 -0.623 H49 6NO 144 6NO H50 H50 H 0 1 N N N 99.855 93.347 116.199 8.143 -0.256 1.666 H50 6NO 145 6NO H51 H51 H 0 1 N N N 99.815 93.250 113.765 8.370 2.093 0.950 H51 6NO 146 6NO H52 H52 H 0 1 N N N 97.747 92.355 112.665 6.236 1.398 1.969 H52 6NO 147 6NO H53 H53 H 0 1 N N N 96.647 91.632 114.591 6.360 3.611 1.071 H53 6NO 148 6NO H54 H54 H 0 1 N N N 96.783 94.652 112.617 5.363 0.832 -0.903 H54 6NO 149 6NO H55 H55 H 0 1 N N N 97.975 96.353 114.094 5.861 -1.061 1.441 H55 6NO 150 6NO H56 H56 H 0 1 N N N 101.073 90.224 114.379 9.240 3.193 -0.868 H56 6NO 151 6NO H57 H57 H 0 1 N N N 100.949 91.584 113.211 9.809 1.545 -1.226 H57 6NO 152 6NO H58 H58 H 0 1 N N N 101.326 91.913 114.936 8.989 2.497 -2.487 H58 6NO 153 6NO H59 H59 H 0 1 N N N 95.628 95.721 114.587 3.988 -1.688 -0.113 H59 6NO 154 6NO H60 H60 H 0 1 N N N 96.218 94.412 115.666 5.138 -1.622 -1.470 H60 6NO 155 6NO H61 H61 H 0 1 N N N 97.051 98.363 116.629 5.090 -5.136 -0.514 H61 6NO 156 6NO H62 H62 H 0 1 N N N 97.859 97.615 115.209 3.657 -4.079 -0.509 H62 6NO 157 6NO H63 H63 H 0 1 N N N 96.106 98.002 115.145 4.807 -4.014 -1.866 H63 6NO 158 6NO H64 H64 H 0 1 N N N 99.405 91.525 116.400 9.347 -2.250 -0.080 H64 6NO 159 6NO H65 H65 H 0 1 N N N 99.207 92.280 118.797 11.273 -1.342 -1.439 H65 6NO 160 6NO H66 H66 H 0 1 N N N 96.705 91.980 118.987 11.894 0.381 0.253 H66 6NO 161 6NO H67 H67 H 0 1 N N N 97.507 89.014 118.711 12.717 -2.139 1.829 H67 6NO 162 6NO H68 H68 H 0 1 N N N 95.793 90.977 117.078 11.120 -1.116 3.475 H68 6NO 163 6NO H69 H69 H 0 1 N N N 95.989 89.226 116.730 10.801 0.199 2.310 H69 6NO 164 6NO H70 H70 H 0 1 N N N 94.509 90.028 121.918 15.733 1.240 1.831 H70 6NO 165 6NO H71 H71 H 0 1 N N N 97.076 91.414 122.868 15.471 0.565 -1.163 H71 6NO 166 6NO H72 H72 H 0 1 N N N 94.798 89.096 124.439 18.543 -0.267 1.471 H72 6NO 167 6NO H73 H73 H 0 1 N N N 98.350 89.342 122.436 15.974 -1.783 -0.627 H73 6NO 168 6NO H74 H74 H 0 1 N N N 95.196 93.461 123.016 14.874 3.617 -0.836 H74 6NO 169 6NO H75 H75 H 0 1 N N N 93.634 92.591 122.841 15.695 3.767 0.737 H75 6NO 170 6NO H76 H76 H 0 1 N N N 100.450 88.032 119.816 13.156 -5.246 -1.172 H76 6NO 171 6NO H77 H77 H 0 1 N N N 102.571 87.738 118.538 11.934 -6.932 0.174 H77 6NO 172 6NO H78 H78 H 0 1 N N N 101.348 88.639 117.580 11.944 -5.349 0.989 H78 6NO 173 6NO H79 H79 H 0 1 N N N 102.705 89.520 118.359 10.481 -5.904 0.141 H79 6NO 174 6NO H80 H80 H 0 1 N N N 101.456 89.045 121.853 11.896 -5.556 -3.284 H80 6NO 175 6NO H81 H81 H 0 1 N N N 102.623 87.962 121.022 11.905 -7.052 -2.321 H81 6NO 176 6NO H82 H82 H 0 1 N N N 102.774 89.744 120.853 10.452 -6.025 -2.354 H82 6NO 177 6NO H83 H83 H 0 1 N N N 97.231 89.174 127.010 19.547 -1.775 -0.949 H83 6NO 178 6NO H84 H84 H 0 1 N N N 95.612 89.200 126.232 20.162 -0.249 -1.630 H84 6NO 179 6NO H85 H85 H 0 1 N N N 96.732 87.829 125.929 19.821 -0.373 0.113 H85 6NO 180 6NO H86 H86 H 0 1 N N N 98.330 87.440 124.021 17.940 -2.095 1.682 H86 6NO 181 6NO H87 H87 H 0 1 N N N 96.904 86.750 123.175 16.976 -3.405 0.958 H87 6NO 182 6NO H88 H88 H 0 1 N N N 98.480 86.877 122.322 18.224 -2.580 -0.007 H88 6NO 183 # 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 6NO CL1 C06 SING N N 1 6NO O01 C01 SING N N 2 6NO C01 C06 DOUB Y N 3 6NO C01 C02 SING Y N 4 6NO C06 C05 SING Y N 5 6NO CL2 C02 SING N N 6 6NO C02 C03 DOUB Y N 7 6NO C05 C08 SING N N 8 6NO C05 C04 DOUB Y N 9 6NO C03 C04 SING Y N 10 6NO C03 O03 SING N N 11 6NO C04 C09 SING N N 12 6NO O03 C07 SING N N 13 6NO C09 O09 DOUB N N 14 6NO C09 O13 SING N N 15 6NO O13 C13 SING N N 16 6NO O12 C12 SING N N 17 6NO C13 C12 SING N N 18 6NO C13 C14 SING N N 19 6NO C12 C11 SING N N 20 6NO C15 C14 SING N N 21 6NO C14 O14 SING N N 22 6NO C11 C10 SING N N 23 6NO O14 C10 SING N N 24 6NO C10 O19 SING N N 25 6NO O19 C19 SING N N 26 6NO O18 C18 SING N N 27 6NO C19 C18 SING N N 28 6NO C19 C20 SING N N 29 6NO C18 C17 SING N N 30 6NO C21 C20 SING N N 31 6NO C20 O20 SING N N 32 6NO C17 C16 SING N N 33 6NO O20 C16 SING N N 34 6NO C16 O24 SING N N 35 6NO C16 O25 SING N N 36 6NO O24 C24 SING N N 37 6NO O25 C25 SING N N 38 6NO C24 C25 SING N N 39 6NO C24 C27 SING N N 40 6NO C24 C23 SING N N 41 6NO C25 C26 SING N N 42 6NO C23 C22 SING N N 43 6NO C26 C28 SING N N 44 6NO C26 O26 SING N N 45 6NO C22 O26 SING N N 46 6NO C22 O31 SING N N 47 6NO C34 O32 SING N N 48 6NO O31 C31 SING N N 49 6NO O32 C32 SING N N 50 6NO C31 C32 SING N N 51 6NO C31 C30 SING N N 52 6NO C32 C33 SING N N 53 6NO O30 C30 SING N N 54 6NO C30 C29 SING N N 55 6NO C33 C35 SING N N 56 6NO C33 O33 SING N N 57 6NO C29 O33 SING N N 58 6NO C29 O39 SING N N 59 6NO O39 C39 SING N N 60 6NO C39 C38 SING N N 61 6NO C39 C40 SING N N 62 6NO C38 C37 SING N N 63 6NO C38 O38 SING N N 64 6NO C41 O37 SING N N 65 6NO C37 O37 SING N N 66 6NO C37 C36 SING N N 67 6NO C40 C42 SING N N 68 6NO C40 O40 SING N N 69 6NO C42 O42 SING N N 70 6NO O40 C36 SING N N 71 6NO C36 O44 SING N N 72 6NO C43 O42 SING N N 73 6NO O48 C44 SING N N 74 6NO O48 C48 SING N N 75 6NO O44 C44 SING N N 76 6NO C44 C45 SING N N 77 6NO C48 C47 SING N N 78 6NO C45 O45 SING N N 79 6NO C45 C46 SING N N 80 6NO C73 C72 SING N N 81 6NO O45 C71 SING N N 82 6NO C47 C46 SING N N 83 6NO C47 O47 SING N N 84 6NO C46 O46 SING N N 85 6NO O47 C49 SING N N 86 6NO C71 C72 SING N N 87 6NO C71 O71 DOUB N N 88 6NO C72 C74 SING N N 89 6NO O46 C49 SING N N 90 6NO C49 O53 SING N N 91 6NO C49 C50 SING N N 92 6NO O53 C53 SING N N 93 6NO O50 C50 SING N N 94 6NO O50 C54 SING N N 95 6NO C50 C51 SING N N 96 6NO C53 C77 SING N N 97 6NO C53 C52 SING N N 98 6NO C54 O51 SING N N 99 6NO C51 C52 SING N N 100 6NO C51 O51 SING N N 101 6NO C52 O52 SING N N 102 6NO C52 C75 SING N N 103 6NO C75 O75 DOUB N N 104 6NO C75 C76 SING N N 105 6NO O01 H1 SING N N 106 6NO C07 H2 SING N N 107 6NO C07 H3 SING N N 108 6NO C07 H4 SING N N 109 6NO C08 H5 SING N N 110 6NO C08 H6 SING N N 111 6NO C08 H7 SING N N 112 6NO C10 H8 SING N N 113 6NO C11 H9 SING N N 114 6NO C11 H10 SING N N 115 6NO C12 H11 SING N N 116 6NO O12 H12 SING N N 117 6NO C13 H13 SING N N 118 6NO C14 H14 SING N N 119 6NO C15 H15 SING N N 120 6NO C15 H16 SING N N 121 6NO C15 H17 SING N N 122 6NO C17 H18 SING N N 123 6NO C17 H19 SING N N 124 6NO C18 H20 SING N N 125 6NO O18 H21 SING N N 126 6NO C19 H22 SING N N 127 6NO C20 H23 SING N N 128 6NO C21 H24 SING N N 129 6NO C21 H25 SING N N 130 6NO C21 H26 SING N N 131 6NO C22 H27 SING N N 132 6NO C23 H28 SING N N 133 6NO C23 H29 SING N N 134 6NO C25 H30 SING N N 135 6NO C26 H31 SING N N 136 6NO C27 H32 SING N N 137 6NO C27 H33 SING N N 138 6NO C27 H34 SING N N 139 6NO C28 H35 SING N N 140 6NO C28 H36 SING N N 141 6NO C28 H37 SING N N 142 6NO C29 H38 SING N N 143 6NO C30 H39 SING N N 144 6NO O30 H40 SING N N 145 6NO C31 H41 SING N N 146 6NO C32 H42 SING N N 147 6NO C33 H43 SING N N 148 6NO C34 H44 SING N N 149 6NO C34 H45 SING N N 150 6NO C34 H46 SING N N 151 6NO C35 H47 SING N N 152 6NO C35 H48 SING N N 153 6NO C35 H49 SING N N 154 6NO C36 H50 SING N N 155 6NO C37 H51 SING N N 156 6NO C38 H52 SING N N 157 6NO O38 H53 SING N N 158 6NO C39 H54 SING N N 159 6NO C40 H55 SING N N 160 6NO C41 H56 SING N N 161 6NO C41 H57 SING N N 162 6NO C41 H58 SING N N 163 6NO C42 H59 SING N N 164 6NO C42 H60 SING N N 165 6NO C43 H61 SING N N 166 6NO C43 H62 SING N N 167 6NO C43 H63 SING N N 168 6NO C44 H64 SING N N 169 6NO C45 H65 SING N N 170 6NO C46 H66 SING N N 171 6NO C47 H67 SING N N 172 6NO C48 H68 SING N N 173 6NO C48 H69 SING N N 174 6NO C50 H70 SING N N 175 6NO C51 H71 SING N N 176 6NO O52 H72 SING N N 177 6NO C53 H73 SING N N 178 6NO C54 H74 SING N N 179 6NO C54 H75 SING N N 180 6NO C72 H76 SING N N 181 6NO C73 H77 SING N N 182 6NO C73 H78 SING N N 183 6NO C73 H79 SING N N 184 6NO C74 H80 SING N N 185 6NO C74 H81 SING N N 186 6NO C74 H82 SING N N 187 6NO C76 H83 SING N N 188 6NO C76 H84 SING N N 189 6NO C76 H85 SING N N 190 6NO C77 H86 SING N N 191 6NO C77 H87 SING N N 192 6NO C77 H88 SING N N 193 # 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 6NO SMILES ACDLabs 12.01 "c1(c(c(c(c(c1Cl)OC)C(=O)OC%11C(CC(OC%10C(CC3(OC2(CC(OC(C2O3)C)OC4C(C(OC(C4OC)C)OC9C(C(C(OC6C(OC(C(C)C)=O)C5OC7(OC5CO6)OC(C(C8C7OCO8)(O)C(=O)C)C)OC9COC)OC)O)O)C)OC%10C)O)OC%11C)O)C)Cl)O" 6NO InChI InChI 1.03 ;InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59-,60+,61-/m1/s1 ; 6NO InChIKey InChI 1.03 XIRGHRXBGGPPKY-GMJOKQQKSA-N 6NO SMILES_CANONICAL CACTVS 3.385 ;COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(O[C@H](C)[C@](O)([C@@H]5OCO[C@@H]45)C(C)=O)O[C@H]3[C@H]2OC(=O)C(C)C)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]6O[C@H](C)[C@H](OC)[C@H](O[C@H]7C[C@@]8(C)O[C@@]9(C[C@@H](O)[C@H](O[C@H]%10C[C@@H](O)[C@H](OC(=O)c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[C@@H](C)O%10)[C@@H](C)O9)O[C@@H]8[C@@H](C)O7)[C@H]6O ; 6NO SMILES CACTVS 3.385 ;COC[CH]1O[CH](O[CH]2OC[CH]3O[C]4(O[CH](C)[C](O)([CH]5OCO[CH]45)C(C)=O)O[CH]3[CH]2OC(=O)C(C)C)[CH](OC)[CH](O)[CH]1O[CH]6O[CH](C)[CH](OC)[CH](O[CH]7C[C]8(C)O[C]9(C[CH](O)[CH](O[CH]%10C[CH](O)[CH](OC(=O)c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[CH](C)O%10)[CH](C)O9)O[CH]8[CH](C)O7)[CH]6O ; 6NO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 ;Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)O[C@@H]2[C@H](O[C@H](C[C@H]2O)O[C@@H]3[C@H](O[C@]4(C[C@H]3O)O[C@@H]5[C@H](O[C@H](C[C@]5(O4)C)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6OC)C)O[C@@H]7[C@H](O[C@H]([C@H]([C@H]7O)OC)O[C@H]8[C@@H]([C@H]9[C@H](CO8)O[C@@]1(O9)[C@H]2[C@H]([C@@]([C@H](O1)C)(C(=O)C)O)OCO2)OC(=O)C(C)C)COC)O)C)C)C ; 6NO SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)OC2C(OC(CC2O)OC3C(OC4(CC3O)OC5C(OC(CC5(O4)C)OC6C(C(OC(C6OC)C)OC7C(OC(C(C7O)OC)OC8C(C9C(CO8)OC1(O9)C2C(C(C(O1)C)(C(=O)C)O)OCO2)OC(=O)C(C)C)COC)O)C)C)C" # 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 6NO "SYSTEMATIC NAME" ACDLabs 12.01 ;(2R,3S,4R,6S)-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-({(2R,3aS,3a'R,6S,6'R,7R,7'S,7aR,7a'R)-7'-acetyl-7'-hydroxy-6'-methyl-7-[(2-methylpropanoyl)oxy]octahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}oxy)-4-hydroxy-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyltetrahydro-2H-pyran-4-yl]oxy}-4'-hydroxy-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name) ; 6NO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 ;[(2~{R},3~{S},4~{R},6~{S})-6-[(2~{R},2'~{R},3'~{S},3~{a}~{R},4~{R},4'~{R},6~{S},7~{a}~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[(2~{R},3~{a}~{S},3'~{a}~{R},6~{S},6'~{R},7~{R},7'~{S},7~{a}~{R},7'~{a}~{R})-7'-ethanoyl-6'-methyl-7-(2-methylpropanoyloxy)-7'-oxidanyl-spiro[4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7~{a}-dihydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-5-methoxy-2-(methoxymethyl)-4-oxidanyl-oxan-3-yl]oxy-5-methoxy-6-methyl-3-oxidanyl-oxan-4-yl]oxy-2',4,7~{a}-trimethyl-4'-oxidanyl-spiro[3~{a},4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-2-methyl-4-oxidanyl-oxan-3-yl] 3,5-bis(chloranyl)-2-methoxy-6-methyl-4-oxidanyl-benzoate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6NO "Create component" 2016-05-11 EBI 6NO "Initial release" 2016-11-09 RCSB #