data_EMK
# 
_chem_comp.id                                    EMK 
_chem_comp.name                                  
;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-[(3,4,6-trideoxy-3-{[3-(1-{(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)propyl](methyl)amino}-beta-D-xylo-hexopyranosyl)oxy]-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C52 H88 F N5 O15 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-09-20 
_chem_comp.pdbx_modified_date                    2012-06-15 
_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                        1074.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EMK 
_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        3OW2 
_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 
EMK C1   C1   C 0 1 N N N 68.595 137.219 91.189  6.977   -1.427 -2.467 C1   EMK 1   
EMK F1   F1   F 0 1 N N N 62.172 120.906 96.938  -10.961 -1.468 1.485  F1   EMK 2   
EMK S1   S1   S 0 1 N N N 70.489 120.183 101.781 -15.018 -2.221 -1.786 S1   EMK 3   
EMK C2   C2   C 0 1 N N R 68.280 136.665 92.658  5.491   -1.371 -2.657 C2   EMK 4   
EMK C3   C3   C 0 1 N N S 68.564 135.072 92.421  4.899   -0.270 -1.774 C3   EMK 5   
EMK C4   C4   C 0 1 N N S 67.323 134.228 92.428  3.379   -0.422 -1.662 C4   EMK 6   
EMK C5   C5   C 0 1 N N R 67.582 132.660 92.067  2.920   -0.390 -0.211 C5   EMK 7   
EMK C6   C6   C 0 1 N N R 66.968 132.469 90.420  3.096   -1.710 0.534  C6   EMK 8   
EMK C7   C7   C 0 1 N N N 65.420 132.981 90.488  4.552   -1.852 0.964  C7   EMK 9   
EMK C8   C8   C 0 1 N N R 64.897 132.875 89.002  4.710   -2.568 2.304  C8   EMK 10  
EMK C9   C9   C 0 1 N N N 65.140 134.556 88.726  6.168   -2.397 2.762  C9   EMK 11  
EMK N9   N9   N 0 1 N N N 64.837 135.157 87.393  6.943   -3.637 2.474  N9   EMK 12  
EMK C10  C10  C 0 1 N N R 71.180 134.408 93.035  5.876   1.912  -1.503 C10  EMK 13  
EMK C12  C12  C 0 1 N N R 65.151 136.840 87.411  8.386   -3.315 2.315  C12  EMK 14  
EMK C13  C13  C 0 1 N N R 66.437 137.447 87.926  8.924   -3.587 0.928  C13  EMK 15  
EMK C14  C14  C 0 1 N N S 66.215 138.632 89.254  8.435   -2.663 -0.168 C14  EMK 16  
EMK C15  C15  C 0 1 N N R 67.901 139.057 89.559  7.975   -3.418 -1.421 C15  EMK 17  
EMK C16  C16  C 0 1 N N N 69.184 137.402 93.773  5.195   -1.070 -4.132 C16  EMK 18  
EMK C17  C17  C 0 1 N N N 66.444 134.440 93.814  2.733   0.782  -2.382 C17  EMK 19  
EMK C18  C18  C 0 1 N N N 67.100 130.900 89.870  2.678   -2.890 -0.345 C18  EMK 20  
EMK C19  C19  C 0 1 N N N 63.335 132.587 89.007  4.344   -4.041 2.171  C19  EMK 21  
EMK C20  C20  C 0 1 N N N 64.762 137.374 85.794  8.790   -1.973 2.882  C20  EMK 22  
EMK C21  C21  C 0 1 N N N 71.992 133.887 94.414  6.338   3.123  -2.316 C21  EMK 23  
EMK C23  C23  C 0 1 N N N 65.415 137.897 90.533  9.618   -1.758 -0.578 C23  EMK 24  
EMK C24  C24  C 0 1 N N N 68.293 140.629 89.278  6.694   -4.203 -1.125 C24  EMK 25  
EMK C25  C25  C 0 1 N N N 69.000 141.145 88.134  6.319   -5.046 -2.345 C25  EMK 26  
EMK C26  C26  C 0 1 N N R 71.579 132.283 94.778  7.042   4.122  -1.395 C26  EMK 27  
EMK C28  C28  C 0 1 N N S 71.874 131.341 93.555  6.146   4.492  -0.218 C28  EMK 28  
EMK C30  C30  C 0 1 N N S 71.018 131.850 92.198  5.476   3.298  0.444  C30  EMK 29  
EMK C32  C32  C 0 1 N N N 71.279 130.972 90.957  6.392   2.639  1.473  C32  EMK 30  
EMK C34  C34  C 0 1 N N N 72.435 131.844 96.103  8.385   3.567  -0.928 C34  EMK 31  
EMK C35  C35  C 0 1 N N N 69.294 132.663 96.277  8.125   5.113  -3.303 C35  EMK 32  
EMK C38  C38  C 0 1 N N N 65.730 134.387 86.302  6.951   -4.373 3.809  C38  EMK 33  
EMK C39  C39  C 0 1 N N S 67.241 130.843 93.672  1.277   1.265  0.367  C39  EMK 34  
EMK C40  C40  C 0 1 N N R 65.822 130.559 94.349  -0.216  1.584  0.255  C40  EMK 35  
EMK O41  O41  O 0 1 N N N 67.741 129.631 92.952  1.666   1.295  1.742  O41  EMK 36  
EMK O42  O42  O 0 1 N N N 67.088 131.954 92.801  1.529   -0.034 -0.172 O42  EMK 37  
EMK C43  C43  C 0 1 N N S 66.003 129.316 95.386  -0.488  2.952  0.888  C43  EMK 38  
EMK O44  O44  O 0 1 N N N 65.373 131.776 95.037  -0.596  1.612  -1.123 O44  EMK 39  
EMK C45  C45  C 0 1 N N N 66.538 128.045 94.500  -0.005  2.934  2.342  C45  EMK 40  
EMK N46  N46  N 0 1 N N N 64.636 128.917 96.164  -1.929  3.233  0.852  N46  EMK 41  
EMK C47  C47  C 0 1 N N R 67.915 128.442 93.771  1.480   2.563  2.374  C47  EMK 42  
EMK C48  C48  C 0 1 N N N 68.448 127.287 92.883  1.954   2.484  3.826  C48  EMK 43  
EMK C50  C50  C 0 1 N N N 63.967 130.001 97.025  -2.204  4.624  1.235  C50  EMK 44  
EMK O70  O70  O 0 1 N N N 69.010 136.394 90.101  7.539   -0.355 -2.279 O70  EMK 45  
EMK O71  O71  O 0 1 N N N 69.637 134.574 93.411  5.190   1.002  -2.372 O71  EMK 46  
EMK O72  O72  O 0 1 N N N 68.051 133.162 89.446  2.249   -1.692 1.696  O72  EMK 47  
EMK O73  O73  O 0 1 N N N 67.122 138.330 87.024  8.753   -4.964 0.591  O73  EMK 48  
EMK O74  O74  O 0 1 N N N 65.241 139.813 88.711  7.365   -1.829 0.271  O74  EMK 49  
EMK O75  O75  O 0 1 N N N 68.395 138.696 90.975  7.726   -2.508 -2.503 O75  EMK 50  
EMK O76  O76  O 0 1 N N N 70.012 131.989 95.159  7.298   5.319  -2.157 O76  EMK 51  
EMK O77  O77  O 0 1 N N N 71.464 129.835 93.961  5.138   5.410  -0.668 O77  EMK 52  
EMK O78  O78  O 0 1 N N N 71.399 133.323 91.816  4.984   2.347  -0.484 O78  EMK 53  
EMK C81  C81  C 0 1 N N N 65.162 127.826 97.125  -2.670  2.295  1.707  C81  EMK 54  
EMK N81  N81  N 0 1 Y N N 64.605 121.930 98.183  -8.499  1.249  1.632  N81  EMK 55  
EMK C82  C82  C 0 1 N N N 64.594 126.392 96.957  -4.171  2.452  1.455  C82  EMK 56  
EMK N82  N82  N 0 1 Y N N 65.679 121.912 97.364  -8.360  2.500  1.900  N82  EMK 57  
EMK C83  C83  C 0 1 N N S 63.873 120.692 98.642  -9.751  0.584  1.263  C83  EMK 58  
EMK N83  N83  N 0 1 Y N N 66.128 123.137 97.116  -7.132  2.760  2.182  N83  EMK 59  
EMK C84  C84  C 0 1 N N N 62.354 120.659 98.348  -9.765  -0.834 1.838  C84  EMK 60  
EMK C85  C85  C 0 1 N N R 64.181 120.414 100.176 -9.862  0.517  -0.262 C85  EMK 61  
EMK C86  C86  C 0 1 Y N N 65.728 120.419 100.585 -11.150 -0.167 -0.642 C86  EMK 62  
EMK C87  C87  C 0 1 Y N N 66.427 121.531 101.262 -11.159 -1.523 -0.912 C87  EMK 63  
EMK C88  C88  C 0 1 Y N N 67.868 121.469 101.618 -12.340 -2.150 -1.261 C88  EMK 64  
EMK C89  C89  C 0 1 Y N N 68.670 120.278 101.313 -13.513 -1.421 -1.340 C89  EMK 65  
EMK C90  C90  C 0 1 Y N N 68.005 119.158 100.640 -13.503 -0.066 -1.071 C90  EMK 66  
EMK C91  C91  C 0 1 Y N N 66.569 119.232 100.284 -12.323 0.561  -0.716 C91  EMK 67  
EMK C92  C92  C 0 1 N N N 70.760 120.323 103.605 -15.728 -2.761 -0.207 C92  EMK 68  
EMK C93  C93  C 0 1 Y N N 64.294 123.258 98.520  -7.289  0.654  1.745  C93  EMK 69  
EMK C94  C94  C 0 1 N N N 65.573 125.488 97.718  -4.942  1.476  2.346  C94  EMK 70  
EMK O94  O94  O 0 1 N N N 71.113 118.797 101.374 -15.807 -1.188 -2.360 O94  EMK 71  
EMK C95  C95  C 0 1 Y N N 65.313 123.977 97.797  -6.420  1.630  2.098  C95  EMK 72  
EMK O95  O95  O 0 1 N N N 71.176 121.460 101.248 -14.606 -3.341 -2.557 O95  EMK 73  
EMK O96  O96  O 0 1 N N N 63.454 121.356 101.042 -9.849  1.841  -0.799 O96  EMK 74  
EMK H2   H2   H 0 1 N N N 67.273 136.850 93.060  5.043   -2.331 -2.401 H2   EMK 75  
EMK H3   H3   H 0 1 N N N 68.957 134.957 91.400  5.345   -0.304 -0.789 H3   EMK 76  
EMK H4   H4   H 0 1 N N N 66.705 134.597 91.597  3.063   -1.321 -2.177 H4   EMK 77  
EMK H5   H5   H 0 1 N N N 68.648 132.399 92.137  3.468   0.401  0.312  H5   EMK 78  
EMK H7   H7   H 0 1 N N N 64.824 132.350 91.163  5.105   -2.403 0.204  H7   EMK 79  
EMK H7A  H7A  H 0 1 N N N 65.361 134.016 90.855  4.997   -0.851 1.056  H7A  EMK 80  
EMK H8   H8   H 0 1 N N N 65.339 132.129 88.324  4.052   -2.103 3.053  H8   EMK 81  
EMK H9   H9   H 0 1 N N N 64.493 135.077 89.447  6.548   -1.553 2.201  H9   EMK 82  
EMK H9A  H9A  H 0 1 N N N 66.210 134.740 88.904  6.202   -2.189 3.822  H9A  EMK 83  
EMK H10  H10  H 0 1 N N N 71.572 135.374 92.684  6.732   1.399  -1.069 H10  EMK 84  
EMK H12  H12  H 0 1 N N N 64.535 137.223 88.238  8.885   -4.078 2.986  H12  EMK 85  
EMK H13  H13  H 0 1 N N N 66.967 136.514 88.169  10.033  -3.439 0.990  H13  EMK 86  
EMK H15  H15  H 0 1 N N N 68.415 138.433 88.814  8.766   -4.124 -1.708 H15  EMK 87  
EMK H16  H16  H 0 1 N N N 68.942 136.998 94.767  5.619   -1.857 -4.756 H16  EMK 88  
EMK H16A H16A H 0 0 N N N 70.248 137.228 93.556  4.116   -1.027 -4.285 H16A EMK 89  
EMK H16B H16B H 0 0 N N N 68.978 138.482 93.756  5.639   -0.112 -4.404 H16B EMK 90  
EMK H17  H17  H 0 1 N N N 65.546 133.806 93.780  3.125   0.851  -3.397 H17  EMK 91  
EMK H17A H17A H 0 0 N N N 67.057 134.160 94.683  1.652   0.646  -2.419 H17A EMK 92  
EMK H17B H17B H 0 0 N N N 66.145 135.495 93.901  2.966   1.698  -1.839 H17B EMK 93  
EMK H18  H18  H 0 1 N N N 66.706 130.836 88.845  3.294   -2.910 -1.244 H18  EMK 94  
EMK H18A H18A H 0 0 N N N 68.158 130.597 89.875  2.813   -3.820 0.208  H18A EMK 95  
EMK H18B H18B H 0 0 N N N 66.524 130.232 90.527  1.630   -2.782 -0.624 H18B EMK 96  
EMK H19  H19  H 0 1 N N N 62.972 132.513 87.971  4.999   -4.513 1.439  H19  EMK 97  
EMK H19A H19A H 0 0 N N N 63.138 131.641 89.532  4.463   -4.534 3.136  H19A EMK 98  
EMK H19B H19B H 0 0 N N N 62.813 133.407 89.521  3.308   -4.130 1.843  H19B EMK 99  
EMK H20  H20  H 0 1 N N N 64.936 138.457 85.713  8.573   -1.949 3.950  H20  EMK 100 
EMK H20A H20A H 0 0 N N N 65.399 136.845 85.070  9.857   -1.817 2.724  H20A EMK 101 
EMK H20B H20B H 0 0 N N N 63.705 137.156 85.580  8.229   -1.183 2.380  H20B EMK 102 
EMK H21  H21  H 0 1 N N N 73.076 133.949 94.238  7.029   2.795  -3.094 H21  EMK 103 
EMK H21A H21A H 0 0 N N N 71.714 134.532 95.261  5.474   3.600  -2.781 H21A EMK 104 
EMK H23  H23  H 0 1 N N N 65.279 138.624 91.347  10.439  -2.375 -0.941 H23  EMK 105 
EMK H23A H23A H 0 0 N N N 64.432 137.539 90.193  9.298   -1.078 -1.368 H23A EMK 106 
EMK H23B H23B H 0 0 N N N 66.010 137.046 90.897  9.950   -1.181 0.285  H23B EMK 107 
EMK H24  H24  H 0 1 N N N 67.323 141.147 89.250  6.859   -4.857 -0.268 H24  EMK 108 
EMK H351 H351 H 0 0 N N N 68.928 140.905 90.133  5.885   -3.508 -0.901 H351 EMK 109 
EMK H25  H25  H 0 1 N N N 69.111 142.235 88.232  5.407   -5.605 -2.134 H25  EMK 110 
EMK H25A H25A H 0 0 N N N 69.995 140.679 88.077  6.155   -4.393 -3.202 H25A EMK 111 
EMK H381 H381 H 0 0 N N N 68.434 140.915 87.219  7.128   -5.742 -2.569 H381 EMK 112 
EMK H28  H28  H 0 1 N N N 72.944 131.377 93.303  6.757   5.015  0.534  H28  EMK 113 
EMK H30  H30  H 0 1 N N N 69.957 131.772 92.477  4.597   3.687  1.004  H30  EMK 114 
EMK H32  H32  H 0 1 N N N 70.694 131.354 90.107  6.648   3.362  2.247  H32  EMK 115 
EMK H32A H32A H 0 0 N N N 72.350 131.000 90.707  5.879   1.790  1.925  H32A EMK 116 
EMK H32B H32B H 0 0 N N N 70.980 129.936 91.172  7.302   2.294  0.982  H32B EMK 117 
EMK H34  H34  H 0 1 N N N 72.192 130.805 96.370  9.020   3.376  -1.793 H34  EMK 118 
EMK H34A H34A H 0 0 N N N 73.511 131.925 95.888  8.870   4.293  -0.275 H34A EMK 119 
EMK H34B H34B H 0 0 N N N 72.178 132.507 96.942  8.225   2.637  -0.383 H34B EMK 120 
EMK H35  H35  H 0 1 N N N 68.259 132.294 96.324  7.645   4.401  -3.975 H35  EMK 121 
EMK H35A H35A H 0 0 N N N 69.805 132.444 97.226  8.271   6.061  -3.822 H35A EMK 122 
EMK H35B H35B H 0 0 N N N 69.288 133.750 96.106  9.092   4.720  -2.988 H35B EMK 123 
EMK H38  H38  H 0 1 N N N 65.532 134.805 85.304  5.926   -4.524 4.146  H38  EMK 124 
EMK H38A H38A H 0 0 N N N 66.795 134.511 86.547  7.440   -5.340 3.688  H38A EMK 125 
EMK H38B H38B H 0 0 N N N 65.475 133.317 86.308  7.493   -3.781 4.546  H38B EMK 126 
EMK H39  H39  H 0 1 N N N 67.996 131.078 94.437  1.850   2.007  -0.189 H39  EMK 127 
EMK H40  H40  H 0 1 N N N 65.061 130.292 93.601  -0.793  0.819  0.776  H40  EMK 128 
EMK H43  H43  H 0 1 N N N 66.712 129.608 96.175  0.048   3.723  0.334  H43  EMK 129 
EMK HO44 HO44 H 0 0 N N N 64.529 131.617 95.443  -0.447  0.778  -1.589 HO44 EMK 130 
EMK H45  H45  H 0 1 N N N 66.709 127.183 95.161  -0.144  3.920  2.784  H45  EMK 131 
EMK H45A H45A H 0 0 N N N 65.784 127.783 93.743  -0.578  2.198  2.906  H45A EMK 132 
EMK H47  H47  H 0 1 N N N 68.650 128.644 94.564  2.055   3.322  1.844  H47  EMK 133 
EMK H48  H48  H 0 1 N N N 68.582 126.384 93.497  3.011   2.219  3.849  H48  EMK 134 
EMK H48A H48A H 0 0 N N N 67.726 127.080 92.079  1.812   3.451  4.308  H48A EMK 135 
EMK H48B H48B H 0 0 N N N 69.413 127.578 92.444  1.378   1.725  4.356  H48B EMK 136 
EMK H50  H50  H 0 1 N N N 63.057 129.592 97.489  -1.638  5.297  0.591  H50  EMK 137 
EMK H50A H50A H 0 0 N N N 64.664 130.327 97.811  -3.270  4.827  1.126  H50A EMK 138 
EMK H50B H50B H 0 0 N N N 63.701 130.860 96.391  -1.910  4.780  2.273  H50B EMK 139 
EMK HO72 HO72 H 0 0 N N N 67.762 133.084 88.544  2.298   -2.496 2.231  HO72 EMK 140 
EMK HO73 HO73 H 0 0 N N N 67.912 138.656 87.438  9.205   -5.574 1.189  HO73 EMK 141 
EMK HO74 HO74 H 0 0 N N N 65.108 140.455 89.398  7.032   -1.227 -0.409 HO74 EMK 142 
EMK HO77 HO77 H 0 0 N N N 71.636 129.252 93.231  4.527   5.694  0.026  HO77 EMK 143 
EMK H81  H81  H 0 1 N N N 66.249 127.760 96.970  -2.367  1.274  1.474  H81  EMK 144 
EMK H81A H81A H 0 0 N N N 64.912 128.151 98.146  -2.453  2.509  2.754  H81A EMK 145 
EMK H82  H82  H 0 1 N N N 63.580 126.317 97.377  -4.473  3.473  1.688  H82  EMK 146 
EMK H82A H82A H 0 0 N N N 64.541 126.110 95.895  -4.388  2.239  0.409  H82A EMK 147 
EMK H83  H83  H 0 1 N N N 64.270 119.874 98.024  -10.594 1.147  1.664  H83  EMK 148 
EMK H84  H84  H 0 1 N N N 61.840 121.434 98.936  -9.686  -0.786 2.924  H84  EMK 149 
EMK H84A H84A H 0 0 N N N 61.940 119.675 98.615  -8.923  -1.397 1.437  H84A EMK 150 
EMK H85  H85  H 0 1 N N N 63.829 119.383 100.329 -9.019  -0.046 -0.663 H85  EMK 151 
EMK H87  H87  H 0 1 N N N 65.869 122.423 101.507 -10.243 -2.092 -0.850 H87  EMK 152 
EMK H88  H88  H 0 1 N N N 68.332 122.312 102.108 -12.348 -3.209 -1.472 H88  EMK 153 
EMK H90  H90  H 0 1 N N N 68.569 118.268 100.401 -14.419 0.503  -1.133 H90  EMK 154 
EMK H91  H91  H 0 1 N N N 66.115 118.389 99.785  -12.317 1.619  -0.502 H91  EMK 155 
EMK H92  H92  H 0 1 N N N 71.837 120.262 103.822 -15.901 -1.894 0.430  H92  EMK 156 
EMK H92A H92A H 0 0 N N N 70.369 121.288 103.961 -16.674 -3.272 -0.389 H92A EMK 157 
EMK H92B H92B H 0 0 N N N 70.235 119.503 104.117 -15.037 -3.443 0.288  H92B EMK 158 
EMK H93  H93  H 0 1 N N N 63.504 123.638 99.151  -7.061  -0.389 1.583  H93  EMK 159 
EMK H94  H94  H 0 1 N N N 66.547 125.605 97.221  -4.640  0.455  2.112  H94  EMK 160 
EMK H94A H94A H 0 0 N N N 65.582 125.852 98.756  -4.725  1.689  3.392  H94A EMK 161 
EMK HO96 HO96 H 0 0 N N N 63.654 121.170 101.952 -10.573 2.400  -0.485 HO96 EMK 162 
# 
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 
EMK C1  C2   SING N N 1   
EMK F1  C84  SING N N 2   
EMK S1  C92  SING N N 3   
EMK C2  C16  SING N N 4   
EMK C3  C2   SING N N 5   
EMK C3  C4   SING N N 6   
EMK C3  O71  SING N N 7   
EMK C4  C17  SING N N 8   
EMK C5  C4   SING N N 9   
EMK C5  O42  SING N N 10  
EMK C6  C5   SING N N 11  
EMK C6  C7   SING N N 12  
EMK C8  C7   SING N N 13  
EMK C8  C19  SING N N 14  
EMK C9  C8   SING N N 15  
EMK N9  C9   SING N N 16  
EMK N9  C12  SING N N 17  
EMK C10 O71  SING N N 18  
EMK C10 C21  SING N N 19  
EMK C12 C13  SING N N 20  
EMK C13 C14  SING N N 21  
EMK C14 C15  SING N N 22  
EMK C14 C23  SING N N 23  
EMK C15 O75  SING N N 24  
EMK C18 C6   SING N N 25  
EMK C20 C12  SING N N 26  
EMK C21 C26  SING N N 27  
EMK C24 C15  SING N N 28  
EMK C25 C24  SING N N 29  
EMK C26 O76  SING N N 30  
EMK C26 C34  SING N N 31  
EMK C28 C26  SING N N 32  
EMK C28 O77  SING N N 33  
EMK C30 C28  SING N N 34  
EMK C32 C30  SING N N 35  
EMK C38 N9   SING N N 36  
EMK C39 C40  SING N N 37  
EMK C40 O44  SING N N 38  
EMK C40 C43  SING N N 39  
EMK O41 C39  SING N N 40  
EMK O41 C47  SING N N 41  
EMK O42 C39  SING N N 42  
EMK C43 N46  SING N N 43  
EMK C45 C43  SING N N 44  
EMK N46 C50  SING N N 45  
EMK N46 C81  SING N N 46  
EMK C47 C45  SING N N 47  
EMK C48 C47  SING N N 48  
EMK O70 C1   DOUB N N 49  
EMK O72 C6   SING N N 50  
EMK O73 C13  SING N N 51  
EMK O74 C14  SING N N 52  
EMK O75 C1   SING N N 53  
EMK O76 C35  SING N N 54  
EMK O78 C10  SING N N 55  
EMK O78 C30  SING N N 56  
EMK N81 C93  SING Y N 57  
EMK N81 C83  SING N N 58  
EMK C82 C81  SING N N 59  
EMK C82 C94  SING N N 60  
EMK N82 N81  SING Y N 61  
EMK C83 C85  SING N N 62  
EMK N83 N82  DOUB Y N 63  
EMK N83 C95  SING Y N 64  
EMK C84 C83  SING N N 65  
EMK C85 C86  SING N N 66  
EMK C85 O96  SING N N 67  
EMK C86 C87  SING Y N 68  
EMK C87 C88  DOUB Y N 69  
EMK C89 S1   SING N N 70  
EMK C89 C88  SING Y N 71  
EMK C90 C89  DOUB Y N 72  
EMK C91 C86  DOUB Y N 73  
EMK C91 C90  SING Y N 74  
EMK C94 C95  SING N N 75  
EMK O94 S1   DOUB N N 76  
EMK C95 C93  DOUB Y N 77  
EMK O95 S1   DOUB N N 78  
EMK C2  H2   SING N N 79  
EMK C3  H3   SING N N 80  
EMK C4  H4   SING N N 81  
EMK C5  H5   SING N N 82  
EMK C7  H7   SING N N 83  
EMK C7  H7A  SING N N 84  
EMK C8  H8   SING N N 85  
EMK C9  H9   SING N N 86  
EMK C9  H9A  SING N N 87  
EMK C10 H10  SING N N 88  
EMK C12 H12  SING N N 89  
EMK C13 H13  SING N N 90  
EMK C15 H15  SING N N 91  
EMK C16 H16  SING N N 92  
EMK C16 H16A SING N N 93  
EMK C16 H16B SING N N 94  
EMK C17 H17  SING N N 95  
EMK C17 H17A SING N N 96  
EMK C17 H17B SING N N 97  
EMK C18 H18  SING N N 98  
EMK C18 H18A SING N N 99  
EMK C18 H18B SING N N 100 
EMK C19 H19  SING N N 101 
EMK C19 H19A SING N N 102 
EMK C19 H19B SING N N 103 
EMK C20 H20  SING N N 104 
EMK C20 H20A SING N N 105 
EMK C20 H20B SING N N 106 
EMK C21 H21  SING N N 107 
EMK C21 H21A SING N N 108 
EMK C23 H23  SING N N 109 
EMK C23 H23A SING N N 110 
EMK C23 H23B SING N N 111 
EMK C24 H24  SING N N 112 
EMK C24 H351 SING N N 113 
EMK C25 H25  SING N N 114 
EMK C25 H25A SING N N 115 
EMK C25 H381 SING N N 116 
EMK C28 H28  SING N N 117 
EMK C30 H30  SING N N 118 
EMK C32 H32  SING N N 119 
EMK C32 H32A SING N N 120 
EMK C32 H32B SING N N 121 
EMK C34 H34  SING N N 122 
EMK C34 H34A SING N N 123 
EMK C34 H34B SING N N 124 
EMK C35 H35  SING N N 125 
EMK C35 H35A SING N N 126 
EMK C35 H35B SING N N 127 
EMK C38 H38  SING N N 128 
EMK C38 H38A SING N N 129 
EMK C38 H38B SING N N 130 
EMK C39 H39  SING N N 131 
EMK C40 H40  SING N N 132 
EMK C43 H43  SING N N 133 
EMK O44 HO44 SING N N 134 
EMK C45 H45  SING N N 135 
EMK C45 H45A SING N N 136 
EMK C47 H47  SING N N 137 
EMK C48 H48  SING N N 138 
EMK C48 H48A SING N N 139 
EMK C48 H48B SING N N 140 
EMK C50 H50  SING N N 141 
EMK C50 H50A SING N N 142 
EMK C50 H50B SING N N 143 
EMK O72 HO72 SING N N 144 
EMK O73 HO73 SING N N 145 
EMK O74 HO74 SING N N 146 
EMK O77 HO77 SING N N 147 
EMK C81 H81  SING N N 148 
EMK C81 H81A SING N N 149 
EMK C82 H82  SING N N 150 
EMK C82 H82A SING N N 151 
EMK C83 H83  SING N N 152 
EMK C84 H84  SING N N 153 
EMK C84 H84A SING N N 154 
EMK C85 H85  SING N N 155 
EMK C87 H87  SING N N 156 
EMK C88 H88  SING N N 157 
EMK C90 H90  SING N N 158 
EMK C91 H91  SING N N 159 
EMK C92 H92  SING N N 160 
EMK C92 H92A SING N N 161 
EMK C92 H92B SING N N 162 
EMK C93 H93  SING N N 163 
EMK C94 H94  SING N N 164 
EMK C94 H94A SING N N 165 
EMK O96 HO96 SING N N 166 
# 
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 
EMK SMILES           ACDLabs              12.01 "O=S(=O)(c1ccc(cc1)C(O)C(n2nnc(c2)CCCN(C)C3C(O)C(OC(C)C3)OC5C(C(OC4OC(C(O)C(OC)(C4)C)C)C(C(=O)OC(CC)C(O)(C)C(O)C(N(C)CC(C)CC5(O)C)C)C)C)CF)C" 
EMK SMILES_CANONICAL CACTVS               3.370 
"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)CCCc4cn(nn4)[C@H](CF)[C@H](O)c5ccc(cc5)[S](C)(=O)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O" 
EMK SMILES           CACTVS               3.370 "CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)CCCc4cn(nn4)[CH](CF)[CH](O)c5ccc(cc5)[S](C)(=O)=O)[C](C)(O)C[CH](C)CN(C)[CH](C)[CH](O)[C]1(C)O" 
EMK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 
"CC[C@@H]1[C@@]([C@@H]([C@H]([N@](C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[N@](C)CCCc4cn(nn4)[C@H](CF)[C@@H](c5ccc(cc5)S(=O)(=O)C)O)O)(C)O)C)C)C)O)(C)O" 
EMK SMILES           "OpenEye OEToolkits" 1.7.0 "CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)CCCc4cn(nn4)C(CF)C(c5ccc(cc5)S(=O)(=O)C)O)O)(C)O)C)C)C)O)(C)O" 
EMK InChI            InChI                1.03  
;InChI=1S/C52H88FN5O15S/c1-15-40-52(10,65)45(61)33(6)57(12)27-29(2)24-50(8,64)47(31(4)44(32(5)48(63)71-40)72-41-25-51(9,68-13)46(62)34(7)70-41)73-49-43(60)38(23-30(3)69-49)56(11)22-16-17-36-28-58(55-54-36)39(26-53)42(59)35-18-20-37(21-19-35)74(14,66)67/h18-21,28-34,38-47,49,59-62,64-65H,15-17,22-27H2,1-14H3/t29-,30-,31+,32-,33-,34+,38+,39-,40-,41+,42-,43-,44+,45-,46+,47-,49+,50-,51-,52-/m1/s1
;
EMK InChIKey         InChI                1.03  YWHOXJJBJDOIMO-BOBSHVDTSA-N 
# 
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 
EMK "SYSTEMATIC NAME" ACDLabs              12.01 
;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-[(3,4,6-trideoxy-3-{[3-(1-{(1R,2S)-3-fluoro-1-hydroxy-1-[4-(methylsulfonyl)phenyl]propan-2-yl}-1H-1,2,3-triazol-4-yl)propyl](methyl)amino}-beta-D-xylo-hexopyranosyl)oxy]-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside
;
EMK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 
;(2R,3S,4S,5R,6R,8R,10S,11R,12R,13S,14R)-14-ethyl-5-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-1,2,3-triazol-4-yl]propyl-methyl-amino]-3-hydroxy-6-methyl-oxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-2,4,6,8,10,11,13-heptamethyl-15-oxa-10-azacyclopentadecan-1-one
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EMK "Create component"     2010-09-20 RCSB 
EMK "Modify aromatic_flag" 2011-06-04 RCSB 
EMK "Modify descriptor"    2011-06-04 RCSB 
# 
