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 #