data_M6E # _chem_comp.id M6E _chem_comp.name ;(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {7-[N'-(methylcarbamoyl)carbamimidamido]heptyl}carbamate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H67 N5 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-17 _chem_comp.pdbx_modified_date 2015-06-26 _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 753.966 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M6E _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 4Z2K _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 M6E C24 C1 C 0 1 N N N -20.707 -7.026 -31.130 16.615 1.765 0.782 C24 M6E 1 M6E N5 N1 N 0 1 N N N -21.159 -6.030 -30.191 15.200 1.862 1.148 N5 M6E 2 M6E C23 C2 C 0 1 N N N -20.512 -4.872 -29.976 14.287 1.098 0.517 C23 M6E 3 M6E O5 O1 O 0 1 N N N -19.452 -4.622 -30.584 14.637 0.329 -0.357 O5 M6E 4 M6E N4 N2 N 0 1 N N N -21.103 -4.100 -29.031 12.985 1.187 0.854 N4 M6E 5 M6E C22 C3 C 0 1 N N N -20.650 -2.912 -28.598 12.049 0.405 0.207 C22 M6E 6 M6E N3 N3 N 0 1 N N N -19.682 -2.258 -29.124 12.424 -0.420 -0.729 N3 M6E 7 M6E N2 N4 N 0 1 N N N -21.155 -2.435 -27.470 10.721 0.496 0.551 N2 M6E 8 M6E C16 C4 C 0 1 N N N -22.926 3.586 -26.815 3.484 -1.189 0.134 C16 M6E 9 M6E C15 C5 C 0 1 N N N -23.203 5.074 -27.021 2.447 -2.057 -0.582 C15 M6E 10 M6E N1 N5 N 0 1 N N N -23.951 5.556 -25.874 1.116 -1.776 -0.039 N1 M6E 11 M6E C14 C6 C 0 1 N N N -23.362 5.720 -24.689 0.040 -2.428 -0.522 C14 M6E 12 M6E O4 O2 O 0 1 N N N -22.149 5.818 -24.589 0.173 -3.248 -1.408 O4 M6E 13 M6E O3 O3 O 0 1 N N N -24.211 5.624 -23.495 -1.184 -2.170 -0.022 O3 M6E 14 M6E C3 C7 C 0 1 N N S -23.597 5.719 -22.188 -2.313 -2.919 -0.598 C3 M6E 15 M6E C4 C8 C 0 1 N N S -24.658 6.385 -21.272 -3.231 -3.366 0.528 C4 M6E 16 M6E C34 C9 C 0 1 N N N -25.920 5.522 -21.148 -4.211 -4.470 0.136 C34 M6E 17 M6E C2 C10 C 0 1 N N R -23.056 4.347 -21.661 -2.894 -2.119 -1.808 C2 M6E 18 M6E C33 C11 C 0 1 N N N -21.844 3.741 -22.396 -4.304 -2.340 -2.106 C33 M6E 19 M6E C1 C12 C 0 1 N N N -22.681 4.394 -20.204 -2.613 -0.659 -1.715 C1 M6E 20 M6E O1 O4 O 0 1 N N N -21.518 4.504 -19.854 -1.489 -0.175 -1.791 O1 M6E 21 M6E O2 O5 O 0 1 N N N -23.751 4.235 -19.226 -3.678 0.222 -1.520 O2 M6E 22 M6E C13 C13 C 0 1 N N R -23.404 4.163 -17.835 -3.461 1.620 -1.542 C13 M6E 23 M6E C31 C14 C 0 1 N N N -23.327 2.703 -17.358 -2.783 2.082 -0.216 C31 M6E 24 M6E C32 C15 C 0 1 N N N -21.899 2.262 -17.077 -1.275 1.832 -0.299 C32 M6E 25 M6E C12 C16 C 0 1 N N R -24.430 5.026 -17.078 -4.570 2.436 -1.941 C12 M6E 26 M6E O10 O6 O 0 1 N N N -24.353 4.721 -15.684 -5.188 1.880 -3.114 O10 M6E 27 M6E C38 C17 C 0 1 N N N -25.878 4.745 -17.514 -4.083 3.870 -2.323 C38 M6E 28 M6E C11 C18 C 0 1 N N R -24.016 6.494 -17.337 -5.687 2.600 -0.923 C11 M6E 29 M6E C10 C19 C 0 1 N N S -25.013 7.559 -16.858 -6.436 1.442 -0.389 C10 M6E 30 M6E C37 C20 C 0 1 N N N -25.306 7.524 -15.362 -6.438 0.230 -1.362 C37 M6E 31 M6E O9 O7 O 0 1 N N N -22.698 6.768 -16.814 -5.167 3.431 0.167 O9 M6E 32 M6E C28 C21 C 0 1 N N N -22.148 8.042 -17.176 -5.981 3.459 1.378 C28 M6E 33 M6E C29 C22 C 0 1 N N N -20.962 7.863 -18.119 -7.314 4.131 1.164 C29 M6E 34 M6E C30 C23 C 0 1 N N N -21.559 8.677 -15.925 -5.231 4.200 2.479 C30 M6E 35 M6E O8 O8 O 0 1 N N N -23.148 8.881 -17.821 -6.208 2.149 1.866 O8 M6E 36 M6E C9 C24 C 0 1 N N S -24.499 8.943 -17.277 -5.954 1.055 0.977 C9 M6E 37 M6E C8 C25 C 0 1 N N R -25.488 9.625 -18.252 -6.709 -0.182 1.595 C8 M6E 38 M6E C36 C26 C 0 1 N N N -26.793 10.027 -17.544 -7.878 0.291 2.474 C36 M6E 39 M6E C7 C27 C 0 1 N N N -25.805 8.762 -19.485 -5.678 -1.003 2.432 C7 M6E 40 M6E C6 C28 C 0 1 N N R -24.810 8.912 -20.639 -5.335 -2.288 1.764 C6 M6E 41 M6E O7 O9 O 0 1 N N N -23.479 8.801 -20.124 -6.167 -2.611 0.564 O7 M6E 42 M6E C35 C29 C 0 1 N N N -24.948 10.314 -21.245 -5.483 -3.409 2.760 C35 M6E 43 M6E C5 C30 C 0 1 N N R -25.021 7.821 -21.720 -3.880 -2.156 1.335 C5 M6E 44 M6E O6 O10 O 0 1 N N N -26.387 7.870 -22.175 -3.689 -0.968 0.668 O6 M6E 45 M6E C25 C31 C 0 1 N N N -26.593 7.850 -23.600 -2.362 -0.449 0.774 C25 M6E 46 M6E C26 C32 C 0 1 N N N -27.877 8.504 -23.953 -2.079 0.415 -0.384 C26 M6E 47 M6E C27 C33 C 0 1 N N N -28.981 9.061 -24.280 -1.853 1.104 -1.307 C27 M6E 48 M6E C17 C34 C 0 1 N N N -22.021 3.011 -27.895 4.874 -1.483 -0.433 C17 M6E 49 M6E C18 C35 C 0 1 N N N -22.400 1.560 -28.189 5.911 -0.615 0.283 C18 M6E 50 M6E C19 C36 C 0 1 N N N -21.223 0.588 -28.041 7.301 -0.909 -0.285 C19 M6E 51 M6E C20 C37 C 0 1 N N N -21.125 -0.058 -26.656 8.338 -0.041 0.432 C20 M6E 52 M6E C21 C38 C 0 1 N N N -20.437 -1.421 -26.697 9.728 -0.335 -0.136 C21 M6E 53 M6E H1 H1 H 0 1 N N N -21.402 -7.878 -31.124 16.964 0.746 0.947 H1 M6E 54 M6E H2 H2 H 0 1 N N N -20.671 -6.589 -32.139 16.737 2.024 -0.270 H2 M6E 55 M6E H3 H3 H 0 1 N N N -19.702 -7.371 -30.844 17.197 2.453 1.395 H3 M6E 56 M6E H4 H4 H 0 1 N N N -21.996 -6.210 -29.674 14.920 2.476 1.845 H4 M6E 57 M6E H5 H5 H 0 1 N N N -21.948 -4.444 -28.622 12.705 1.801 1.551 H5 M6E 58 M6E H6 H6 H 0 1 N N N -19.439 -1.451 -28.586 11.767 -0.969 -1.183 H6 M6E 59 M6E H7 H7 H 0 1 N N N -22.038 -2.772 -27.143 10.442 1.110 1.248 H7 M6E 60 M6E H8 H8 H 0 1 N N N -23.883 3.043 -26.829 3.244 -0.137 -0.017 H8 M6E 61 M6E H9 H9 H 0 1 N N N -22.441 3.449 -25.837 3.472 -1.415 1.201 H9 M6E 62 M6E H10 H10 H 0 1 N N N -22.253 5.622 -27.104 2.459 -1.831 -1.649 H10 M6E 63 M6E H11 H11 H 0 1 N N N -23.792 5.220 -27.939 2.687 -3.109 -0.431 H11 M6E 64 M6E H12 H12 H 0 1 N N N -24.923 5.768 -25.974 1.009 -1.121 0.669 H12 M6E 65 M6E H13 H13 H 0 1 N N N -22.739 6.405 -22.250 -1.881 -3.805 -1.054 H13 M6E 66 M6E H14 H14 H 0 1 N N N -24.215 6.462 -20.268 -2.507 -3.829 1.302 H14 M6E 67 M6E H15 H15 H 0 1 N N N -26.646 6.026 -20.493 -3.728 -5.153 -0.563 H15 M6E 68 M6E H16 H16 H 0 1 N N N -26.364 5.376 -22.144 -4.517 -5.018 1.027 H16 M6E 69 M6E H17 H17 H 0 1 N N N -25.655 4.545 -20.718 -5.087 -4.027 -0.337 H17 M6E 70 M6E H18 H18 H 0 1 N N N -23.881 3.626 -21.761 -2.311 -2.438 -2.612 H18 M6E 71 M6E H19 H19 H 0 1 N N N -21.570 2.785 -21.926 -4.906 -2.059 -1.242 H19 M6E 72 M6E H20 H20 H 0 1 N N N -22.103 3.570 -23.451 -4.594 -1.732 -2.963 H20 M6E 73 M6E H21 H21 H 0 1 N N N -20.994 4.436 -22.335 -4.466 -3.393 -2.335 H21 M6E 74 M6E H22 H22 H 0 1 N N N -22.412 4.616 -17.688 -2.609 1.740 -2.321 H22 M6E 75 M6E H23 H23 H 0 1 N N N -23.917 2.601 -16.435 -2.967 3.146 -0.065 H23 M6E 76 M6E H24 H24 H 0 1 N N N -23.751 2.053 -18.138 -3.198 1.519 0.620 H24 M6E 77 M6E H25 H25 H 0 1 N N N -21.898 1.215 -16.740 -0.755 2.525 0.362 H25 M6E 78 M6E H26 H26 H 0 1 N N N -21.300 2.352 -17.995 -1.059 0.808 0.004 H26 M6E 79 M6E H27 H27 H 0 1 N N N -21.466 2.900 -16.292 -0.938 1.986 -1.324 H27 M6E 80 M6E H28 H28 H 0 1 N N N -24.983 5.249 -15.208 -4.597 1.815 -3.877 H28 M6E 81 M6E H29 H29 H 0 1 N N N -26.565 5.387 -16.943 -3.375 3.805 -3.149 H29 M6E 82 M6E H30 H30 H 0 1 N N N -25.985 4.958 -18.588 -4.938 4.476 -2.623 H30 M6E 83 M6E H31 H31 H 0 1 N N N -26.120 3.689 -17.324 -3.596 4.329 -1.462 H31 M6E 84 M6E H32 H32 H 0 1 N N N -23.958 6.602 -18.430 -6.436 3.309 -1.446 H32 M6E 85 M6E H33 H33 H 0 1 N N N -25.962 7.385 -17.387 -7.513 1.674 -0.287 H33 M6E 86 M6E H34 H34 H 0 1 N N N -26.026 8.317 -15.110 -5.413 -0.095 -1.540 H34 M6E 87 M6E H35 H35 H 0 1 N N N -25.731 6.545 -15.094 -7.007 -0.588 -0.921 H35 M6E 88 M6E H36 H36 H 0 1 N N N -24.373 7.684 -14.802 -6.896 0.523 -2.307 H36 M6E 89 M6E H37 H37 H 0 1 N N N -20.202 7.230 -17.637 -7.873 3.595 0.397 H37 M6E 90 M6E H38 H38 H 0 1 N N N -21.302 7.384 -19.049 -7.878 4.124 2.097 H38 M6E 91 M6E H39 H39 H 0 1 N N N -20.526 8.846 -18.351 -7.155 5.161 0.844 H39 M6E 92 M6E H40 H40 H 0 1 N N N -22.357 8.841 -15.186 -5.026 5.220 2.156 H40 M6E 93 M6E H41 H41 H 0 1 N N N -20.797 8.008 -15.499 -5.840 4.220 3.383 H41 M6E 94 M6E H42 H42 H 0 1 N N N -21.097 9.641 -16.186 -4.291 3.688 2.686 H42 M6E 95 M6E H43 H43 H 0 1 N N N -24.469 9.563 -16.369 -4.900 0.814 0.986 H43 M6E 96 M6E H44 H44 H 0 1 N N N -25.010 10.549 -18.611 -7.173 -0.806 0.789 H44 M6E 97 M6E H45 H45 H 0 1 N N N -26.558 10.644 -16.664 -8.577 0.869 1.870 H45 M6E 98 M6E H46 H46 H 0 1 N N N -27.424 10.603 -18.237 -8.391 -0.575 2.894 H46 M6E 99 M6E H47 H47 H 0 1 N N N -27.331 9.122 -17.225 -7.495 0.914 3.283 H47 M6E 100 M6E H48 H48 H 0 1 N N N -26.803 9.043 -19.853 -4.818 -0.456 2.585 H48 M6E 101 M6E H49 H49 H 0 1 N N N -25.813 7.707 -19.173 -6.250 -1.254 3.296 H49 M6E 102 M6E H50 H50 H 0 1 N N N -23.339 9.466 -19.460 -7.113 -2.686 0.750 H50 M6E 103 M6E H51 H51 H 0 1 N N N -24.795 11.070 -20.461 -4.776 -4.203 2.521 H51 M6E 104 M6E H52 H52 H 0 1 N N N -24.194 10.448 -22.035 -5.282 -3.032 3.763 H52 M6E 105 M6E H53 H53 H 0 1 N N N -25.954 10.430 -21.674 -6.499 -3.802 2.717 H53 M6E 106 M6E H54 H54 H 0 1 N N N -24.364 8.072 -22.565 -3.257 -2.098 2.257 H54 M6E 107 M6E H55 H55 H 0 1 N N N -26.612 6.807 -23.948 -2.272 0.133 1.692 H55 M6E 108 M6E H56 H56 H 0 1 N N N -25.768 8.386 -24.092 -1.650 -1.273 0.795 H56 M6E 109 M6E H57 H57 H 0 1 N N N -29.896 9.523 -24.551 -1.651 1.719 -2.134 H57 M6E 110 M6E H58 H58 H 0 1 N N N -20.977 3.051 -27.552 5.114 -2.535 -0.282 H58 M6E 111 M6E H59 H59 H 0 1 N N N -22.128 3.607 -28.813 4.886 -1.257 -1.500 H59 M6E 112 M6E H60 H60 H 0 1 N N N -22.777 1.499 -29.221 5.671 0.437 0.132 H60 M6E 113 M6E H61 H61 H 0 1 N N N -23.194 1.257 -27.490 5.899 -0.841 1.349 H61 M6E 114 M6E H62 H62 H 0 1 N N N -21.337 -0.211 -28.789 7.541 -1.961 -0.133 H62 M6E 115 M6E H63 H63 H 0 1 N N N -20.291 1.140 -28.233 7.313 -0.683 -1.351 H63 M6E 116 M6E H64 H64 H 0 1 N N N -20.551 0.608 -25.995 8.099 1.011 0.281 H64 M6E 117 M6E H65 H65 H 0 1 N N N -22.141 -0.187 -26.254 8.326 -0.267 1.498 H65 M6E 118 M6E H66 H66 H 0 1 N N N -20.332 -1.785 -25.664 9.740 -0.109 -1.202 H66 M6E 119 M6E H67 H67 H 0 1 N N N -19.440 -1.290 -27.143 9.968 -1.387 0.016 H67 M6E 120 # 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 M6E C24 N5 SING N N 1 M6E O5 C23 DOUB N N 2 M6E N5 C23 SING N N 3 M6E C23 N4 SING N N 4 M6E N3 C22 DOUB N N 5 M6E N4 C22 SING N N 6 M6E C22 N2 SING N N 7 M6E C18 C19 SING N N 8 M6E C18 C17 SING N N 9 M6E C19 C20 SING N N 10 M6E C17 C16 SING N N 11 M6E N2 C21 SING N N 12 M6E C15 C16 SING N N 13 M6E C15 N1 SING N N 14 M6E C21 C20 SING N N 15 M6E N1 C14 SING N N 16 M6E C14 O4 DOUB N N 17 M6E C14 O3 SING N N 18 M6E C27 C26 TRIP N N 19 M6E C26 C25 SING N N 20 M6E C25 O6 SING N N 21 M6E O3 C3 SING N N 22 M6E C33 C2 SING N N 23 M6E C3 C2 SING N N 24 M6E C3 C4 SING N N 25 M6E O6 C5 SING N N 26 M6E C5 C4 SING N N 27 M6E C5 C6 SING N N 28 M6E C2 C1 SING N N 29 M6E C4 C34 SING N N 30 M6E C35 C6 SING N N 31 M6E C6 O7 SING N N 32 M6E C6 C7 SING N N 33 M6E C1 O1 DOUB N N 34 M6E C1 O2 SING N N 35 M6E C7 C8 SING N N 36 M6E O2 C13 SING N N 37 M6E C8 C36 SING N N 38 M6E C8 C9 SING N N 39 M6E C29 C28 SING N N 40 M6E C13 C31 SING N N 41 M6E C13 C12 SING N N 42 M6E O8 C9 SING N N 43 M6E O8 C28 SING N N 44 M6E C38 C12 SING N N 45 M6E C31 C32 SING N N 46 M6E C11 C12 SING N N 47 M6E C11 C10 SING N N 48 M6E C11 O9 SING N N 49 M6E C9 C10 SING N N 50 M6E C28 O9 SING N N 51 M6E C28 C30 SING N N 52 M6E C12 O10 SING N N 53 M6E C10 C37 SING N N 54 M6E C24 H1 SING N N 55 M6E C24 H2 SING N N 56 M6E C24 H3 SING N N 57 M6E N5 H4 SING N N 58 M6E N4 H5 SING N N 59 M6E N3 H6 SING N N 60 M6E N2 H7 SING N N 61 M6E C16 H8 SING N N 62 M6E C16 H9 SING N N 63 M6E C15 H10 SING N N 64 M6E C15 H11 SING N N 65 M6E N1 H12 SING N N 66 M6E C3 H13 SING N N 67 M6E C4 H14 SING N N 68 M6E C34 H15 SING N N 69 M6E C34 H16 SING N N 70 M6E C34 H17 SING N N 71 M6E C2 H18 SING N N 72 M6E C33 H19 SING N N 73 M6E C33 H20 SING N N 74 M6E C33 H21 SING N N 75 M6E C13 H22 SING N N 76 M6E C31 H23 SING N N 77 M6E C31 H24 SING N N 78 M6E C32 H25 SING N N 79 M6E C32 H26 SING N N 80 M6E C32 H27 SING N N 81 M6E O10 H28 SING N N 82 M6E C38 H29 SING N N 83 M6E C38 H30 SING N N 84 M6E C38 H31 SING N N 85 M6E C11 H32 SING N N 86 M6E C10 H33 SING N N 87 M6E C37 H34 SING N N 88 M6E C37 H35 SING N N 89 M6E C37 H36 SING N N 90 M6E C29 H37 SING N N 91 M6E C29 H38 SING N N 92 M6E C29 H39 SING N N 93 M6E C30 H40 SING N N 94 M6E C30 H41 SING N N 95 M6E C30 H42 SING N N 96 M6E C9 H43 SING N N 97 M6E C8 H44 SING N N 98 M6E C36 H45 SING N N 99 M6E C36 H46 SING N N 100 M6E C36 H47 SING N N 101 M6E C7 H48 SING N N 102 M6E C7 H49 SING N N 103 M6E O7 H50 SING N N 104 M6E C35 H51 SING N N 105 M6E C35 H52 SING N N 106 M6E C35 H53 SING N N 107 M6E C5 H54 SING N N 108 M6E C25 H55 SING N N 109 M6E C25 H56 SING N N 110 M6E C27 H57 SING N N 111 M6E C17 H58 SING N N 112 M6E C17 H59 SING N N 113 M6E C18 H60 SING N N 114 M6E C18 H61 SING N N 115 M6E C19 H62 SING N N 116 M6E C19 H63 SING N N 117 M6E C20 H64 SING N N 118 M6E C20 H65 SING N N 119 M6E C21 H66 SING N N 120 M6E C21 H67 SING N N 121 # 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 M6E SMILES ACDLabs 12.01 "CNC(N/C(NCCCCCCCNC(=O)OC2C(C(=O)OC(CC)C(O)(C)C1C(C)C(OC(O1)(C)C)C(C)CC(O)(C)C(C2C)OCC#C)C)=N)=O" M6E InChI InChI 1.03 ;InChI=1S/C38H67N5O10/c1-12-21-49-30-25(5)29(51-35(46)42-20-18-16-14-15-17-19-41-33(39)43-34(45)40-11)26(6)32(44)50-27(13-2)38(10,48)31-24(4)28(52-36(7,8)53-31)23(3)22-37(30,9)47/h1,23-31,47-48H,13-22H2,2-11H3,(H,42,46)(H4,39,40,41,43,45)/t23-,24+,25+,26-,27-,28+,29+,30-,31-,37-,38-/m1/s1 ; M6E InChIKey InChI 1.03 AQAYUMFDPSWMFV-BLJMIVIQSA-N M6E SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O" M6E SMILES CACTVS 3.385 "CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O" M6E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(/NCCCCCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)\NC(=O)NC" M6E SMILES "OpenEye OEToolkits" 1.9.2 "CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)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 M6E "SYSTEMATIC NAME" ACDLabs 12.01 ;(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {7-[N'-(methylcarbamoyl)carbamimidamido]heptyl}carbamate (non-preferred name) ; M6E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(1S,2R,4R,5R,6S,7S,8R,11R,12R,13R,17S)-11-ethyl-2,4,6,8,12,15,15,17-octamethyl-4,12-bis(oxidanyl)-9-oxidanylidene-5-prop-2-ynoxy-10,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl] N-[7-[[N-(methylcarbamoyl)carbamimidoyl]amino]heptyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M6E "Create component" 2015-04-17 PDBJ M6E "Initial release" 2015-07-01 RCSB #