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 
# 
