data_6O1 # _chem_comp.id 6O1 _chem_comp.name Evernimicin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C70 H97 Cl2 N O38" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-12 _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 1631.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6O1 _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 5JVH _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 6O1 C14 C1 C 0 1 N N R 271.545 503.866 95.349 -11.760 1.538 -0.456 C14 6O1 1 6O1 C11 C2 C 0 1 N N N 273.319 501.826 96.315 -10.602 -1.077 -0.071 C11 6O1 2 6O1 C10 C3 C 0 1 N N S 272.775 502.947 97.165 -9.787 0.177 -0.401 C10 6O1 3 6O1 C12 C4 C 0 1 N N R 273.475 502.277 94.875 -12.004 -0.936 -0.672 C12 6O1 4 6O1 C13 C5 C 0 1 N N R 272.193 502.908 94.338 -12.655 0.340 -0.129 C13 6O1 5 6O1 C01 C6 C 0 1 Y N N 272.275 505.342 88.521 -18.770 1.788 -1.642 C01 6O1 6 6O1 O01 O1 O 0 1 N N N 272.462 506.027 87.359 -20.009 1.987 -2.160 O01 6O1 7 6O1 C02 C7 C 0 1 Y N N 272.111 506.056 89.692 -17.782 2.744 -1.829 C02 6O1 8 6O1 CL1 CL1 CL 0 0 N N N 272.151 507.801 89.637 -18.132 4.190 -2.724 CL1 6O1 9 6O1 C03 C8 C 0 1 Y N N 271.917 505.325 90.865 -16.516 2.545 -1.303 C03 6O1 10 6O1 O03 O2 O 0 1 N N N 271.755 506.004 92.040 -15.549 3.479 -1.485 O03 6O1 11 6O1 C04 C9 C 0 1 Y N N 271.890 503.923 90.877 -16.239 1.374 -0.581 C04 6O1 12 6O1 C05 C10 C 0 1 Y N N 272.063 503.242 89.669 -17.243 0.417 -0.398 C05 6O1 13 6O1 C06 C11 C 0 1 Y N N 272.254 503.957 88.492 -18.498 0.628 -0.922 C06 6O1 14 6O1 CL2 CL2 CL 0 0 N N N 272.461 503.138 87.016 -19.742 -0.560 -0.693 CL2 6O1 15 6O1 C07 C12 C 0 1 N N N 270.432 506.534 92.182 -15.443 4.504 -0.495 C07 6O1 16 6O1 C08 C13 C 0 1 N N N 272.050 501.853 89.606 -16.951 -0.843 0.376 C08 6O1 17 6O1 C09 C14 C 0 1 N N N 271.700 503.218 92.070 -14.897 1.154 -0.018 C09 6O1 18 6O1 O09 O3 O 0 1 N N N 270.854 502.329 92.168 -14.637 1.542 1.104 O09 6O1 19 6O1 O12 O4 O 0 1 N N N 273.717 501.108 94.113 -12.795 -2.070 -0.309 O12 6O1 20 6O1 O13 O5 O 0 1 N N N 272.496 503.608 93.106 -13.956 0.522 -0.747 O13 6O1 21 6O1 O14 O6 O 0 1 N N N 271.472 503.283 96.675 -10.463 1.330 0.105 O14 6O1 22 6O1 C15 C15 C 0 1 N N N 270.119 504.186 94.885 -12.373 2.809 0.135 C15 6O1 23 6O1 C16 C16 C 0 1 N N R 271.320 504.199 101.968 -4.865 2.045 -0.399 C16 6O1 24 6O1 C17 C17 C 0 1 N N N 270.311 504.081 100.845 -5.885 2.763 0.484 C17 6O1 25 6O1 C18 C18 C 0 1 N N R 270.826 503.105 99.826 -6.927 1.751 0.973 C18 6O1 26 6O1 O18 O7 O 0 1 N N N 269.938 503.105 98.707 -7.932 2.429 1.730 O18 6O1 27 6O1 C19 C19 C 0 1 N N S 272.201 503.527 99.361 -7.568 1.070 -0.241 C19 6O1 28 6O1 O19 O8 O 0 1 N N N 272.708 502.494 98.530 -8.495 0.078 0.204 O19 6O1 29 6O1 C20 C20 C 0 1 N N R 273.128 503.716 100.552 -6.475 0.408 -1.083 C20 6O1 30 6O1 O20 O9 O 0 1 N N N 272.573 504.685 101.441 -5.522 1.395 -1.485 O20 6O1 31 6O1 C21 C21 C 0 1 N N N 274.499 504.210 100.089 -7.104 -0.229 -2.324 C21 6O1 32 6O1 C22 C22 C 0 1 N N S 269.992 502.538 106.145 -0.468 1.709 1.014 C22 6O1 33 6O1 C23 C23 C 0 1 N N S 270.632 501.997 104.841 -1.849 1.156 1.411 C23 6O1 34 6O1 O23 O10 O 0 1 N N N 269.701 501.208 104.081 -2.336 1.844 2.565 O23 6O1 35 6O1 C24 C24 C 0 1 N N R 271.139 503.187 104.014 -2.775 1.395 0.235 C24 6O1 36 6O1 O24 O11 O 0 1 N N N 271.475 502.881 102.638 -4.149 1.068 0.387 O24 6O1 37 6O1 C25 C25 C 0 1 N N R 270.049 504.172 103.776 -2.840 2.935 0.014 C25 6O1 38 6O1 O25 O12 O 0 1 N N N 270.776 505.096 102.986 -3.919 3.011 -0.918 O25 6O1 39 6O1 C26 C26 C 0 1 N N R 269.637 504.747 105.087 -1.467 3.359 -0.472 C26 6O1 40 6O1 O26 O13 O 0 1 N N N 269.083 503.660 105.862 -0.539 3.065 0.586 O26 6O1 41 6O1 C27 C27 C 0 1 N N N 272.341 503.821 104.732 -2.214 0.713 -1.014 C27 6O1 42 6O1 C28 C28 C 0 1 N N N 268.583 505.829 104.836 -1.460 4.859 -0.771 C28 6O1 43 6O1 C29 C29 C 0 1 N N S 268.792 500.885 110.445 4.007 1.102 1.174 C29 6O1 44 6O1 C30 C30 C 0 1 N N R 268.753 500.492 108.970 2.542 0.725 1.407 C30 6O1 45 6O1 O30 O14 O 0 1 N N N 269.698 499.497 108.657 1.982 0.213 0.196 O30 6O1 46 6O1 C31 C31 C 0 1 N N R 269.074 501.756 108.234 1.765 1.970 1.845 C31 6O1 47 6O1 O31 O15 O 0 1 N N N 269.292 501.472 106.843 0.412 1.612 2.136 O31 6O1 48 6O1 C32 C32 C 0 1 N N S 267.887 502.673 108.474 2.421 2.553 3.100 C32 6O1 49 6O1 O32 O16 O 0 1 N N N 266.705 502.034 108.021 2.338 1.605 4.167 O32 6O1 50 6O1 C33 C33 C 0 1 N N R 267.759 502.928 109.972 3.891 2.860 2.802 C33 6O1 51 6O1 O33 O17 O 0 1 N N N 267.603 501.675 110.692 4.548 1.666 2.371 O33 6O1 52 6O1 C34 C34 C 0 1 N N N 266.189 502.765 106.907 1.240 1.824 5.055 C34 6O1 53 6O1 C35 C35 C 0 1 N N N 266.572 503.849 110.254 4.570 3.386 4.068 C35 6O1 54 6O1 C36 C36 C 0 1 N N S 267.773 498.124 114.815 8.837 -0.732 0.284 C36 6O1 55 6O1 C37 C37 C 0 1 N N S 266.800 497.940 113.703 8.450 0.317 1.329 C37 6O1 56 6O1 O37 O18 O 0 1 N N N 265.766 498.977 113.707 8.618 1.625 0.778 O37 6O1 57 6O1 C38 C38 C 0 1 N N S 267.651 498.153 112.495 6.985 0.114 1.727 C38 6O1 58 6O1 O38 O19 O 0 1 N N N 266.901 497.835 111.333 6.594 1.133 2.649 O38 6O1 59 6O1 C39 C39 C 0 1 N N S 268.054 499.610 112.408 6.110 0.194 0.471 C39 6O1 60 6O1 O39 O20 O 0 1 N N N 268.996 499.733 111.318 4.749 -0.066 0.820 O39 6O1 61 6O1 C40 C40 C 0 1 N N R 268.629 500.133 113.741 6.588 -0.850 -0.541 C40 6O1 62 6O1 O40 O21 O 0 1 N N N 267.997 499.537 114.914 7.966 -0.623 -0.844 O40 6O1 63 6O1 C41 C41 C 0 1 N N N 264.887 498.994 114.838 9.918 2.181 0.986 C41 6O1 64 6O1 C42 C42 C 0 1 N N N 268.264 501.616 113.867 5.758 -0.737 -1.821 C42 6O1 65 6O1 O42 O22 O 0 1 N N N 266.830 501.742 113.986 6.124 -1.785 -2.721 O42 6O1 66 6O1 C43 C43 C 0 1 N N N 266.439 503.108 114.166 5.404 -1.770 -3.955 C43 6O1 67 6O1 C44 C44 C 0 1 N N S 267.830 496.176 116.006 10.686 -1.509 -1.029 C44 6O1 68 6O1 O44 O23 O 0 1 N N N 267.278 497.499 116.011 10.186 -0.514 -0.134 O44 6O1 69 6O1 C45 C45 C 0 1 N N R 268.299 495.813 117.410 12.092 -1.099 -1.501 C45 6O1 70 6O1 O45 O24 O 0 1 N N N 268.849 494.487 117.399 12.558 -2.013 -2.496 O45 6O1 71 6O1 C46 C46 C 0 1 N N S 267.083 495.840 118.294 12.998 -1.150 -0.287 C46 6O1 72 6O1 O46 O25 O 0 1 N N N 267.345 495.425 119.646 14.385 -0.904 -0.473 O46 6O1 73 6O1 C47 C47 C 0 1 N N S 266.213 494.740 117.830 13.001 -2.627 0.204 C47 6O1 74 6O1 O47 O26 O 0 1 N N N 265.234 494.804 118.852 14.071 -2.578 1.150 O47 6O1 75 6O1 C48 C48 C 0 1 N N N 265.693 495.121 116.455 11.610 -2.904 0.741 C48 6O1 76 6O1 O48 O27 O 0 1 N N N 266.833 495.232 115.554 10.700 -2.768 -0.363 O48 6O1 77 6O1 C49 C49 C 0 1 N N R 266.072 494.835 120.054 15.053 -1.749 0.486 C49 6O1 78 6O1 C50 C50 C 0 1 N N R 265.354 495.636 121.121 15.806 -0.914 1.497 C50 6O1 79 6O1 O50 O28 O 0 1 N N N 265.114 496.980 120.767 15.083 0.101 2.193 O50 6O1 80 6O1 C51 C51 C 0 1 N N S 266.280 495.884 122.247 16.808 -0.035 0.692 C51 6O1 81 6O1 O51 O29 O 0 1 N N N 265.410 496.687 123.049 17.239 0.889 1.680 O51 6O1 82 6O1 C52 C52 C 0 1 N N R 266.641 494.554 122.881 17.833 -0.981 0.099 C52 6O1 83 6O1 O52 O30 O 0 1 N N N 267.663 494.712 123.906 18.830 -0.229 -0.642 O52 6O1 84 6O1 C53 C53 C 0 1 N N N 267.223 493.662 121.769 17.079 -1.929 -0.850 C53 6O1 85 6O1 O53 O31 O 0 1 N N N 266.347 493.532 120.620 15.999 -2.585 -0.191 O53 6O1 86 6O1 C54 C54 C 0 1 N N N 264.684 497.489 122.058 16.124 1.031 2.591 C54 6O1 87 6O1 C55 C55 C 0 1 N N N 267.317 495.063 125.183 20.072 -0.749 -0.697 C55 6O1 88 6O1 O55 O32 O 0 1 N N N 266.193 495.460 125.514 20.316 -1.802 -0.141 O55 6O1 89 6O1 C56 C56 C 0 1 Y N N 268.404 494.997 126.080 21.134 -0.041 -1.430 C56 6O1 90 6O1 C57 C57 C 0 1 Y N N 269.694 495.003 125.535 21.943 0.896 -0.769 C57 6O1 91 6O1 O57 O33 O 0 1 N N N 269.796 495.077 124.188 21.751 1.154 0.549 O57 6O1 92 6O1 C58 C58 C 0 1 Y N N 270.838 494.943 126.313 22.939 1.555 -1.469 C58 6O1 93 6O1 C59 C59 C 0 1 Y N N 270.714 494.868 127.691 23.131 1.287 -2.816 C59 6O1 94 6O1 O59 O34 O 0 1 N N N 271.837 494.807 128.458 24.108 1.934 -3.502 O59 6O1 95 6O1 C60 C60 C 0 1 Y N N 269.444 494.854 128.272 22.327 0.357 -3.468 C60 6O1 96 6O1 C61 C61 C 0 1 Y N N 268.284 494.917 127.487 21.345 -0.304 -2.788 C61 6O1 97 6O1 C62 C62 C 0 1 N N N 267.051 494.895 128.150 20.484 -1.314 -3.502 C62 6O1 98 6O1 C63 C63 C 0 1 N N R 274.765 501.214 93.161 -12.718 -3.154 -1.237 C63 6O1 99 6O1 C64 C64 C 0 1 N N N 275.397 499.835 93.082 -13.779 -4.201 -0.888 C64 6O1 100 6O1 C65 C65 C 0 1 N N R 276.681 499.860 92.289 -13.491 -4.763 0.507 C65 6O1 101 6O1 N65 N1 N 1 1 N N N 276.692 498.675 91.422 -14.458 -5.818 0.820 N65 6O1 102 6O1 O71 O35 O 0 1 N N N 275.820 498.916 90.394 -14.402 -6.398 1.889 O71 6O1 103 6O1 O72 O36 O -1 1 N N N 276.181 497.504 92.179 -15.318 -6.116 0.010 O72 6O1 104 6O1 C66 C66 C 0 1 N N S 276.759 501.150 91.470 -12.073 -5.342 0.530 C66 6O1 105 6O1 O66 O37 O 0 1 N N N 277.997 501.172 90.765 -11.767 -5.804 1.847 O66 6O1 106 6O1 C67 C67 C 0 1 N N S 276.691 502.379 92.394 -11.078 -4.251 0.126 C67 6O1 107 6O1 O67 O38 O 0 1 N N N 275.776 502.170 93.501 -11.421 -3.750 -1.168 O67 6O1 108 6O1 C68 C68 C 0 1 N N N 277.869 499.803 93.256 -13.603 -3.643 1.543 C68 6O1 109 6O1 C69 C69 C 0 1 N N N 277.767 501.283 89.361 -11.312 -7.158 1.896 C69 6O1 110 6O1 C70 C70 C 0 1 N N N 276.257 503.615 91.598 -9.665 -4.837 0.088 C70 6O1 111 6O1 H1 H1 H 0 1 N N N 272.128 504.799 95.379 -11.676 1.644 -1.537 H1 6O1 112 6O1 H2 H2 H 0 1 N N N 272.625 500.973 96.354 -10.110 -1.952 -0.495 H2 6O1 113 6O1 H3 H3 H 0 1 N N N 274.300 501.519 96.706 -10.677 -1.188 1.010 H3 6O1 114 6O1 H4 H4 H 0 1 N N N 273.445 503.816 97.088 -9.676 0.265 -1.481 H4 6O1 115 6O1 H5 H5 H 0 1 N N N 274.307 502.992 94.792 -11.931 -0.875 -1.757 H5 6O1 116 6O1 H6 H6 H 0 1 N N N 271.476 502.101 94.127 -12.772 0.257 0.952 H6 6O1 117 6O1 H7 H7 H 0 1 N N N 272.453 506.960 87.536 -20.121 1.643 -3.056 H7 6O1 118 6O1 H8 H8 H 0 1 N N N 270.352 507.069 93.139 -14.632 5.183 -0.760 H8 6O1 119 6O1 H9 H9 H 0 1 N N N 270.225 507.229 91.355 -16.380 5.059 -0.445 H9 6O1 120 6O1 H10 H10 H 0 1 N N N 269.703 505.711 92.160 -15.236 4.053 0.475 H10 6O1 121 6O1 H11 H11 H 0 1 N N N 273.072 501.470 89.746 -17.169 -0.679 1.432 H11 6O1 122 6O1 H12 H12 H 0 1 N N N 271.398 501.456 90.398 -17.574 -1.654 -0.001 H12 6O1 123 6O1 H13 H13 H 0 1 N N N 271.670 501.534 88.624 -15.900 -1.107 0.259 H13 6O1 124 6O1 H14 H14 H 0 1 N N N 269.645 504.872 95.602 -11.736 3.662 -0.097 H14 6O1 125 6O1 H15 H15 H 0 1 N N N 270.154 504.660 93.893 -13.363 2.968 -0.293 H15 6O1 126 6O1 H16 H16 H 0 1 N N N 269.535 503.256 94.827 -12.458 2.703 1.217 H16 6O1 127 6O1 H17 H17 H 0 1 N N N 270.167 505.064 100.374 -5.377 3.204 1.341 H17 6O1 128 6O1 H18 H18 H 0 1 N N N 269.352 503.723 101.247 -6.378 3.546 -0.091 H18 6O1 129 6O1 H19 H19 H 0 1 N N N 270.884 502.102 100.274 -6.443 1.001 1.598 H19 6O1 130 6O1 H20 H20 H 0 1 N N N 269.071 502.841 98.990 -7.594 2.888 2.510 H20 6O1 131 6O1 H21 H21 H 0 1 N N N 272.125 504.473 98.805 -8.091 1.814 -0.842 H21 6O1 132 6O1 H22 H22 H 0 1 N N N 273.251 502.752 101.067 -5.976 -0.360 -0.493 H22 6O1 133 6O1 H23 H23 H 0 1 N N N 275.156 504.341 100.962 -7.678 0.522 -2.867 H23 6O1 134 6O1 H24 H24 H 0 1 N N N 274.942 503.472 99.404 -6.317 -0.621 -2.969 H24 6O1 135 6O1 H25 H25 H 0 1 N N N 274.385 505.172 99.568 -7.764 -1.042 -2.021 H25 6O1 136 6O1 H26 H26 H 0 1 N N N 270.807 502.904 106.787 -0.068 1.110 0.196 H26 6O1 137 6O1 H27 H27 H 0 1 N N N 271.498 501.377 105.118 -1.778 0.089 1.618 H27 6O1 138 6O1 H28 H28 H 0 1 N N N 269.399 500.478 104.609 -1.767 1.761 3.342 H28 6O1 139 6O1 H29 H29 H 0 1 N N N 269.200 503.722 103.241 -3.088 3.445 0.944 H29 6O1 140 6O1 H30 H30 H 0 1 N N N 270.505 505.189 105.598 -1.200 2.799 -1.368 H30 6O1 141 6O1 H31 H31 H 0 1 N N N 272.069 504.047 105.774 -2.231 -0.368 -0.877 H31 6O1 142 6O1 H32 H32 H 0 1 N N N 273.188 503.119 104.718 -2.823 0.979 -1.878 H32 6O1 143 6O1 H33 H33 H 0 1 N N N 272.626 504.751 104.218 -1.188 1.042 -1.178 H33 6O1 144 6O1 H34 H34 H 0 1 N N N 268.268 506.264 105.796 -1.706 5.412 0.136 H34 6O1 145 6O1 H35 H35 H 0 1 N N N 269.011 506.617 104.199 -0.470 5.156 -1.119 H35 6O1 146 6O1 H36 H36 H 0 1 N N N 267.713 505.383 104.332 -2.197 5.080 -1.543 H36 6O1 147 6O1 H37 H37 H 0 1 N N N 269.661 501.548 110.569 4.070 1.832 0.368 H37 6O1 148 6O1 H38 H38 H 0 1 N N N 267.736 500.163 108.710 2.480 -0.035 2.187 H38 6O1 149 6O1 H39 H39 H 0 1 N N N 269.487 498.699 109.128 2.429 -0.576 -0.141 H39 6O1 150 6O1 H40 H40 H 0 1 N N N 269.973 502.213 108.672 1.784 2.711 1.046 H40 6O1 151 6O1 H41 H41 H 0 1 N N N 268.046 503.627 107.951 1.908 3.471 3.387 H41 6O1 152 6O1 H42 H42 H 0 1 N N N 268.675 503.431 110.316 3.953 3.613 2.017 H42 6O1 153 6O1 H43 H43 H 0 1 N N N 265.271 502.281 106.544 1.291 1.111 5.877 H43 6O1 154 6O1 H44 H44 H 0 1 N N N 265.962 503.795 107.218 1.289 2.839 5.450 H44 6O1 155 6O1 H45 H45 H 0 1 N N N 266.938 502.782 106.101 0.303 1.690 4.514 H45 6O1 156 6O1 H46 H46 H 0 1 N N N 266.492 504.024 111.337 4.593 2.599 4.822 H46 6O1 157 6O1 H47 H47 H 0 1 N N N 266.722 504.809 109.738 5.589 3.695 3.833 H47 6O1 158 6O1 H48 H48 H 0 1 N N N 265.647 503.377 109.890 4.011 4.240 4.452 H48 6O1 159 6O1 H49 H49 H 0 1 N N N 268.716 497.636 114.527 8.747 -1.728 0.717 H49 6O1 160 6O1 H50 H50 H 0 1 N N N 266.365 496.930 113.713 9.085 0.208 2.208 H50 6O1 161 6O1 H51 H51 H 0 1 N N N 268.553 497.527 112.561 6.865 -0.864 2.192 H51 6O1 162 6O1 H52 H52 H 0 1 N N N 266.637 496.923 111.366 7.112 1.144 3.466 H52 6O1 163 6O1 H53 H53 H 0 1 N N N 267.156 500.201 112.174 6.192 1.189 0.034 H53 6O1 164 6O1 H54 H54 H 0 1 N N N 269.721 500.003 113.762 6.468 -1.848 -0.118 H54 6O1 165 6O1 H55 H55 H 0 1 N N N 264.160 499.812 114.726 10.115 2.254 2.056 H55 6O1 166 6O1 H56 H56 H 0 1 N N N 264.353 498.035 114.902 10.667 1.538 0.523 H56 6O1 167 6O1 H57 H57 H 0 1 N N N 265.473 499.149 115.756 9.965 3.173 0.539 H57 6O1 168 6O1 H58 H58 H 0 1 N N N 268.746 502.039 114.760 4.699 -0.821 -1.577 H58 6O1 169 6O1 H59 H59 H 0 1 N N N 268.608 502.157 112.973 5.947 0.228 -2.292 H59 6O1 170 6O1 H60 H60 H 0 1 N N N 265.344 503.168 114.253 4.338 -1.875 -3.755 H60 6O1 171 6O1 H61 H61 H 0 1 N N N 266.902 503.504 115.082 5.585 -0.826 -4.470 H61 6O1 172 6O1 H62 H62 H 0 1 N N N 266.771 503.701 113.301 5.740 -2.596 -4.582 H62 6O1 173 6O1 H63 H63 H 0 1 N N N 268.698 496.142 115.331 10.025 -1.573 -1.894 H63 6O1 174 6O1 H64 H64 H 0 1 N N N 269.039 496.548 117.760 12.068 -0.087 -1.906 H64 6O1 175 6O1 H65 H65 H 0 1 N N N 269.142 494.258 118.273 11.999 -2.055 -3.284 H65 6O1 176 6O1 H66 H66 H 0 1 N N N 266.573 496.813 118.245 12.608 -0.496 0.493 H66 6O1 177 6O1 H67 H67 H 0 1 N N N 266.745 493.777 117.804 13.247 -3.303 -0.615 H67 6O1 178 6O1 H68 H68 H 0 1 N N N 265.166 496.085 116.510 11.560 -3.917 1.141 H68 6O1 179 6O1 H69 H69 H 0 1 N N N 265.003 494.346 116.090 11.361 -2.184 1.521 H69 6O1 180 6O1 H70 H70 H 0 1 N N N 264.443 495.118 121.455 16.341 -1.558 2.196 H70 6O1 181 6O1 H71 H71 H 0 1 N N N 267.180 496.429 121.924 16.282 0.488 -0.107 H71 6O1 182 6O1 H72 H72 H 0 1 N N N 265.740 494.082 123.299 18.314 -1.553 0.893 H72 6O1 183 6O1 H73 H73 H 0 1 N N N 267.405 492.660 122.185 16.686 -1.354 -1.689 H73 6O1 184 6O1 H74 H74 H 0 1 N N N 268.176 494.098 121.434 17.772 -2.680 -1.228 H74 6O1 185 6O1 H75 H75 H 0 1 N N N 264.943 498.553 122.159 15.741 2.050 2.547 H75 6O1 186 6O1 H76 H76 H 0 1 N N N 263.598 497.363 122.180 16.448 0.805 3.607 H76 6O1 187 6O1 H77 H77 H 0 1 N N N 270.713 495.073 123.939 22.267 0.588 1.140 H77 6O1 188 6O1 H78 H78 H 0 1 N N N 271.814 494.954 125.852 23.566 2.278 -0.967 H78 6O1 189 6O1 H79 H79 H 0 1 N N N 271.593 494.760 129.375 24.962 1.481 -3.491 H79 6O1 190 6O1 H80 H80 H 0 1 N N N 269.354 494.793 129.347 22.483 0.153 -4.517 H80 6O1 191 6O1 H81 H81 H 0 1 N N N 266.713 493.854 128.263 19.610 -0.815 -3.921 H81 6O1 192 6O1 H82 H82 H 0 1 N N N 267.161 495.355 129.143 21.057 -1.778 -4.304 H82 6O1 193 6O1 H83 H83 H 0 1 N N N 266.310 495.459 127.565 20.161 -2.080 -2.796 H83 6O1 194 6O1 H84 H84 H 0 1 N N N 274.345 501.459 92.174 -12.893 -2.781 -2.246 H84 6O1 195 6O1 H86 H86 H 0 1 N N N 274.691 499.145 92.597 -14.765 -3.737 -0.898 H86 6O1 196 6O1 H85 H85 H 0 1 N N N 275.613 499.482 94.101 -13.749 -5.008 -1.621 H85 6O1 197 6O1 H88 H88 H 0 1 N N N 277.858 500.692 93.904 -14.547 -3.116 1.408 H88 6O1 198 6O1 H90 H90 H 0 1 N N N 277.794 498.897 93.875 -13.565 -4.070 2.545 H90 6O1 199 6O1 H87 H87 H 0 1 N N N 278.807 499.779 92.683 -12.776 -2.945 1.414 H87 6O1 200 6O1 H91 H91 H 0 1 N N N 276.212 504.486 92.268 -9.650 -5.706 -0.570 H91 6O1 201 6O1 H89 H89 H 0 1 N N N 276.984 503.807 90.795 -8.970 -4.086 -0.287 H89 6O1 202 6O1 H92 H92 H 0 1 N N N 275.264 503.438 91.159 -9.369 -5.137 1.093 H92 6O1 203 6O1 H94 H94 H 0 1 N N N 278.731 501.299 88.831 -12.047 -7.806 1.418 H94 6O1 204 6O1 H95 H95 H 0 1 N N N 277.174 500.423 89.018 -10.359 -7.241 1.373 H95 6O1 205 6O1 H93 H93 H 0 1 N N N 277.219 502.213 89.152 -11.183 -7.460 2.936 H93 6O1 206 6O1 H96 H96 H 0 1 N N N 275.913 501.183 90.768 -12.007 -6.173 -0.174 H96 6O1 207 6O1 H97 H97 H 0 1 N N N 277.701 502.564 92.790 -11.115 -3.439 0.852 H97 6O1 208 # 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 6O1 CL2 C06 SING N N 1 6O1 O01 C01 SING N N 2 6O1 C06 C01 DOUB Y N 3 6O1 C06 C05 SING Y N 4 6O1 C01 C02 SING Y N 5 6O1 C69 O66 SING N N 6 6O1 C08 C05 SING N N 7 6O1 CL1 C02 SING N N 8 6O1 C05 C04 DOUB Y N 9 6O1 C02 C03 DOUB Y N 10 6O1 O71 N65 DOUB N N 11 6O1 O66 C66 SING N N 12 6O1 C03 C04 SING Y N 13 6O1 C03 O03 SING N N 14 6O1 C04 C09 SING N N 15 6O1 N65 O72 SING N N 16 6O1 N65 C65 SING N N 17 6O1 C66 C65 SING N N 18 6O1 C66 C67 SING N N 19 6O1 C70 C67 SING N N 20 6O1 O03 C07 SING N N 21 6O1 C09 O09 DOUB N N 22 6O1 C09 O13 SING N N 23 6O1 C65 C64 SING N N 24 6O1 C65 C68 SING N N 25 6O1 C67 O67 SING N N 26 6O1 C64 C63 SING N N 27 6O1 O13 C13 SING N N 28 6O1 C63 O67 SING N N 29 6O1 C63 O12 SING N N 30 6O1 O12 C12 SING N N 31 6O1 C13 C12 SING N N 32 6O1 C13 C14 SING N N 33 6O1 C12 C11 SING N N 34 6O1 C15 C14 SING N N 35 6O1 C14 O14 SING N N 36 6O1 C11 C10 SING N N 37 6O1 O14 C10 SING N N 38 6O1 C10 O19 SING N N 39 6O1 O19 C19 SING N N 40 6O1 O18 C18 SING N N 41 6O1 C19 C18 SING N N 42 6O1 C19 C20 SING N N 43 6O1 C18 C17 SING N N 44 6O1 C21 C20 SING N N 45 6O1 C20 O20 SING N N 46 6O1 C17 C16 SING N N 47 6O1 O20 C16 SING N N 48 6O1 C16 O24 SING N N 49 6O1 C16 O25 SING N N 50 6O1 O24 C24 SING N N 51 6O1 O25 C25 SING N N 52 6O1 C25 C24 SING N N 53 6O1 C25 C26 SING N N 54 6O1 C24 C27 SING N N 55 6O1 C24 C23 SING N N 56 6O1 O23 C23 SING N N 57 6O1 C28 C26 SING N N 58 6O1 C23 C22 SING N N 59 6O1 C26 O26 SING N N 60 6O1 O26 C22 SING N N 61 6O1 C22 O31 SING N N 62 6O1 O31 C31 SING N N 63 6O1 C34 O32 SING N N 64 6O1 O32 C32 SING N N 65 6O1 C31 C32 SING N N 66 6O1 C31 C30 SING N N 67 6O1 C32 C33 SING N N 68 6O1 O30 C30 SING N N 69 6O1 C30 C29 SING N N 70 6O1 C33 C35 SING N N 71 6O1 C33 O33 SING N N 72 6O1 C29 O33 SING N N 73 6O1 C29 O39 SING N N 74 6O1 O39 C39 SING N N 75 6O1 O38 C38 SING N N 76 6O1 C39 C38 SING N N 77 6O1 C39 C40 SING N N 78 6O1 C38 C37 SING N N 79 6O1 C37 O37 SING N N 80 6O1 C37 C36 SING N N 81 6O1 O37 C41 SING N N 82 6O1 C40 C42 SING N N 83 6O1 C40 O40 SING N N 84 6O1 C42 O42 SING N N 85 6O1 O42 C43 SING N N 86 6O1 C36 O40 SING N N 87 6O1 C36 O44 SING N N 88 6O1 O48 C44 SING N N 89 6O1 O48 C48 SING N N 90 6O1 C44 O44 SING N N 91 6O1 C44 C45 SING N N 92 6O1 C48 C47 SING N N 93 6O1 O45 C45 SING N N 94 6O1 C45 C46 SING N N 95 6O1 C47 C46 SING N N 96 6O1 C47 O47 SING N N 97 6O1 C46 O46 SING N N 98 6O1 O47 C49 SING N N 99 6O1 O46 C49 SING N N 100 6O1 C49 O53 SING N N 101 6O1 C49 C50 SING N N 102 6O1 O53 C53 SING N N 103 6O1 O50 C50 SING N N 104 6O1 O50 C54 SING N N 105 6O1 C50 C51 SING N N 106 6O1 C53 C52 SING N N 107 6O1 C54 O51 SING N N 108 6O1 C51 C52 SING N N 109 6O1 C51 O51 SING N N 110 6O1 C52 O52 SING N N 111 6O1 O52 C55 SING N N 112 6O1 O57 C57 SING N N 113 6O1 C55 O55 DOUB N N 114 6O1 C55 C56 SING N N 115 6O1 C57 C56 DOUB Y N 116 6O1 C57 C58 SING Y N 117 6O1 C56 C61 SING Y N 118 6O1 C58 C59 DOUB Y N 119 6O1 C61 C62 SING N N 120 6O1 C61 C60 DOUB Y N 121 6O1 C59 C60 SING Y N 122 6O1 C59 O59 SING N N 123 6O1 C14 H1 SING N N 124 6O1 C11 H2 SING N N 125 6O1 C11 H3 SING N N 126 6O1 C10 H4 SING N N 127 6O1 C12 H5 SING N N 128 6O1 C13 H6 SING N N 129 6O1 O01 H7 SING N N 130 6O1 C07 H8 SING N N 131 6O1 C07 H9 SING N N 132 6O1 C07 H10 SING N N 133 6O1 C08 H11 SING N N 134 6O1 C08 H12 SING N N 135 6O1 C08 H13 SING N N 136 6O1 C15 H14 SING N N 137 6O1 C15 H15 SING N N 138 6O1 C15 H16 SING N N 139 6O1 C17 H17 SING N N 140 6O1 C17 H18 SING N N 141 6O1 C18 H19 SING N N 142 6O1 O18 H20 SING N N 143 6O1 C19 H21 SING N N 144 6O1 C20 H22 SING N N 145 6O1 C21 H23 SING N N 146 6O1 C21 H24 SING N N 147 6O1 C21 H25 SING N N 148 6O1 C22 H26 SING N N 149 6O1 C23 H27 SING N N 150 6O1 O23 H28 SING N N 151 6O1 C25 H29 SING N N 152 6O1 C26 H30 SING N N 153 6O1 C27 H31 SING N N 154 6O1 C27 H32 SING N N 155 6O1 C27 H33 SING N N 156 6O1 C28 H34 SING N N 157 6O1 C28 H35 SING N N 158 6O1 C28 H36 SING N N 159 6O1 C29 H37 SING N N 160 6O1 C30 H38 SING N N 161 6O1 O30 H39 SING N N 162 6O1 C31 H40 SING N N 163 6O1 C32 H41 SING N N 164 6O1 C33 H42 SING N N 165 6O1 C34 H43 SING N N 166 6O1 C34 H44 SING N N 167 6O1 C34 H45 SING N N 168 6O1 C35 H46 SING N N 169 6O1 C35 H47 SING N N 170 6O1 C35 H48 SING N N 171 6O1 C36 H49 SING N N 172 6O1 C37 H50 SING N N 173 6O1 C38 H51 SING N N 174 6O1 O38 H52 SING N N 175 6O1 C39 H53 SING N N 176 6O1 C40 H54 SING N N 177 6O1 C41 H55 SING N N 178 6O1 C41 H56 SING N N 179 6O1 C41 H57 SING N N 180 6O1 C42 H58 SING N N 181 6O1 C42 H59 SING N N 182 6O1 C43 H60 SING N N 183 6O1 C43 H61 SING N N 184 6O1 C43 H62 SING N N 185 6O1 C44 H63 SING N N 186 6O1 C45 H64 SING N N 187 6O1 O45 H65 SING N N 188 6O1 C46 H66 SING N N 189 6O1 C47 H67 SING N N 190 6O1 C48 H68 SING N N 191 6O1 C48 H69 SING N N 192 6O1 C50 H70 SING N N 193 6O1 C51 H71 SING N N 194 6O1 C52 H72 SING N N 195 6O1 C53 H73 SING N N 196 6O1 C53 H74 SING N N 197 6O1 C54 H75 SING N N 198 6O1 C54 H76 SING N N 199 6O1 O57 H77 SING N N 200 6O1 C58 H78 SING N N 201 6O1 O59 H79 SING N N 202 6O1 C60 H80 SING N N 203 6O1 C62 H81 SING N N 204 6O1 C62 H82 SING N N 205 6O1 C62 H83 SING N N 206 6O1 C63 H84 SING N N 207 6O1 C64 H86 SING N N 208 6O1 C64 H85 SING N N 209 6O1 C68 H88 SING N N 210 6O1 C68 H90 SING N N 211 6O1 C68 H87 SING N N 212 6O1 C70 H91 SING N N 213 6O1 C70 H89 SING N N 214 6O1 C70 H92 SING N N 215 6O1 C69 H94 SING N N 216 6O1 C69 H95 SING N N 217 6O1 C69 H93 SING N N 218 6O1 C66 H96 SING N N 219 6O1 C67 H97 SING N N 220 # 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 6O1 SMILES ACDLabs 12.01 "C1(OC(CC(C1OC(c2c(c(c(O)c(c2C)Cl)Cl)OC)=O)OC3OC(C(C(C3)(C)[N+]([O-])=O)OC)C)OC%13C(CC%12(OC%11(C(C(OC4C(C(OC(C4OC)C)OC5C(C(C(OC5COC)OC7C(C6OC8(OC6CO7)OCC(C9C8OCO9)OC(=O)c%10c(cc(cc%10O)O)C)O)OC)O)O)OC(C%11O%12)C)O)C)OC%13C)O)C" 6O1 InChI InChI 1.03 ;InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/t26-,27-,28-,29?,30-,33-,34-,35-,36-,37+,38+,39-,45+,46-,47-,48-,49-,50+,51-,52-,53+,55-,56+,57-,58?,59-,60-,63+,64+,65+,66+,67-,68-,69-,70-/m1/s1 ; 6O1 InChIKey InChI 1.03 UPADRKHAIMTUCC-PPTKMMIPSA-N 6O1 SMILES_CANONICAL CACTVS 3.385 ;COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]6OCO[C@@H]46)O[C@H]3[C@H]2O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]7O[C@H](C)[C@H](OC)[C@H](O[C@@H]8O[C@H](C)[C@H]9O[C@]%10(C[C@@H](O)[C@H](O[C@H]%11C[C@@H](O[C@@H]%12C[C@](C)([C@H](OC)[C@H](C)O%12)[N+]([O-])=O)[C@H](OC(=O)c%13c(C)c(Cl)c(O)c(Cl)c%13OC)[C@@H](C)O%11)[C@@H](C)O%10)O[C@]9(C)[C@@H]8O)[C@H]7O ; 6O1 SMILES CACTVS 3.385 ;COC[CH]1O[CH](O[CH]2OC[CH]3O[C]4(OC[CH](OC(=O)c5c(C)cc(O)cc5O)[CH]6OCO[CH]46)O[CH]3[CH]2O)[CH](OC)[CH](O)[CH]1O[CH]7O[CH](C)[CH](OC)[CH](O[CH]8O[CH](C)[CH]9O[C]%10(C[CH](O)[CH](O[CH]%11C[CH](O[CH]%12C[C](C)([CH](OC)[CH](C)O%12)[N+]([O-])=O)[CH](OC(=O)c%13c(C)c(Cl)c(O)c(Cl)c%13OC)[CH](C)O%11)[CH](C)O%10)O[C]9(C)[CH]8O)[CH]7O ; 6O1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 ;Cc1cc(cc(c1C(=O)O[C@@H]2CO[C@]3([C@H]4[C@H]2OCO4)O[C@H]5CO[C@H]([C@@H]([C@@H]5O3)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)COC)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)OC)O[C@H]8[C@H]([C@@]9([C@@H]([C@H](O8)C)O[C@@]1(O9)C[C@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)O[C@@H]1C[C@@](C(C(O1)C)OC)(C)[N+](=O)[O-])O)C)O)O)O)OC)O)O ; 6O1 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(cc(c1C(=O)OC2COC3(C4C2OCO4)OC5COC(C(C5O3)O)OC6C(C(C(C(O6)COC)OC7C(C(C(C(O7)C)OC)OC8C(C9(C(C(O8)C)OC1(O9)CC(C(C(O1)C)OC1CC(C(C(O1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)OC1CC(C(C(O1)C)OC)(C)[N+](=O)[O-])O)C)O)O)O)OC)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 6O1 "SYSTEMATIC NAME" ACDLabs 12.01 ;(2R,3R,4R,6S)-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-({(2R,3aS,3a'R,6S,7R,7'R,7aS,7a'S)-7'-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-7-hydroxyoctahydro-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',7-dihydroxy-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-4-{[(2R,4R,5S,6S)-5-methoxy-4,6-dimethyl-4-nitrotetrahydro-2H-pyran-2-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name) ; 6O1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 ;[(2~{R},3~{R},4~{R},6~{S})-6-[(2~{R},2'~{R},3'~{S},3~{a}~{R},4~{R},4'~{R},6~{S},7~{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-[(3~{a}~{R},3'~{a}~{S},4~{R},6'~{S},7~{R},7'~{R},7~{a}~{S},7'~{a}~{S})-7-[2-methyl-4,6-bis(oxidanyl)phenyl]carbonyloxy-7'-oxidanyl-spiro[3~{a},6,7,7~{a}-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4,2'-4,6,7,7~{a}-tetrahydro-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',7-bis(oxidanyl)spiro[3~{a},4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-[(2~{R},4~{R})-5-methoxy-4,6-dimethyl-4-nitro-oxan-2-yl]oxy-2-methyl-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 6O1 "Create component" 2016-05-12 EBI 6O1 "Initial release" 2016-11-09 RCSB #