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 
# 
