data_6K9 # _chem_comp.id 6K9 _chem_comp.name ;(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H59 N O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-21 _chem_comp.pdbx_modified_date 2016-06-24 _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 729.897 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6K9 _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 5JH7 _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 6K9 C10 C1 C 0 1 N N R 12.354 47.263 14.282 6.828 2.629 0.497 C10 6K9 1 6K9 O10 O1 O 0 1 N N N 11.831 46.189 13.439 5.758 3.437 0.938 O10 6K9 2 6K9 C11 C2 C 0 1 N N S 12.086 48.631 13.723 6.878 1.281 1.257 C11 6K9 3 6K9 O11 O2 O 0 1 N N N 10.738 48.649 13.055 5.529 0.785 1.324 O11 6K9 4 6K9 C12 C3 C 0 1 N N R 11.936 49.614 14.854 7.641 0.370 0.255 C12 6K9 5 6K9 O12 O3 O 0 1 N N N 11.894 48.679 15.983 7.575 1.022 -1.028 O12 6K9 6 6K9 C13 C4 C 0 1 N N N 10.560 50.251 14.717 6.737 -0.888 0.170 C13 6K9 7 6K9 C14 C5 C 0 1 N N S 9.807 49.121 14.002 5.343 -0.240 0.341 C14 6K9 8 6K9 C15 C6 C 0 1 N N N 8.633 49.707 13.235 4.300 -1.259 0.800 C15 6K9 9 6K9 C16 C7 C 0 1 N N N 7.910 48.554 12.523 4.596 -2.629 0.189 C16 6K9 10 6K9 C17 C8 C 0 1 N N S 6.583 49.041 11.890 3.328 -3.197 -0.449 C17 6K9 11 6K9 C18 C9 C 0 1 N N N 5.925 47.793 11.283 3.633 -4.510 -1.190 C18 6K9 12 6K9 C19 C10 C 0 1 N N N 5.035 47.373 12.282 2.488 -5.435 -0.819 C19 6K9 13 6K9 C20 C11 C 0 1 N N S 4.957 48.283 13.377 1.645 -4.680 0.182 C20 6K9 14 6K9 C21 C12 C 0 1 N N N 3.483 48.567 13.743 0.292 -4.302 -0.424 C21 6K9 15 6K9 C22 C13 C 0 1 N N N 3.340 49.689 14.816 -0.737 -4.089 0.691 C22 6K9 16 6K9 C23 C14 C 0 1 N N S 3.783 49.202 16.186 -2.112 -3.809 0.083 C23 6K9 17 6K9 C24 C15 C 0 1 N N N 3.513 50.251 17.258 -3.221 -4.359 0.975 C24 6K9 18 6K9 C25 C16 C 0 1 N N R 4.010 49.675 18.632 -4.607 -4.040 0.417 C25 6K9 19 6K9 C26 C17 C 0 1 N N N 3.352 48.434 18.944 -4.672 -2.582 0.009 C26 6K9 20 6K9 C27 C18 C 0 1 N N R 3.437 47.458 17.900 -3.491 -2.040 -0.763 C27 6K9 21 6K9 C28 C19 C 0 1 N N N 2.530 46.241 18.036 -3.606 -0.573 -1.081 C28 6K9 22 6K9 C29 C20 C 0 1 N N S 2.645 45.312 16.845 -3.720 0.328 0.145 C29 6K9 23 6K9 C30 C21 C 0 1 N N S 4.046 44.560 16.881 -3.021 1.663 -0.158 C30 6K9 24 6K9 C31 C22 C 0 1 N N R 3.689 43.103 17.115 -4.082 2.742 0.092 C31 6K9 25 6K9 C32 C23 C 0 1 N N R 2.278 43.023 16.582 -5.336 1.995 0.563 C32 6K9 26 6K9 C33 C24 C 0 1 N N N 1.417 41.801 17.108 -6.535 2.403 -0.295 C33 6K9 27 6K9 C34 C25 C 0 1 N N S 2.065 40.461 16.584 -7.802 1.740 0.251 C34 6K9 28 6K9 C35 C26 C 0 1 N N N 1.266 39.229 16.834 -9.018 2.244 -0.528 C35 6K9 29 6K9 C36 C27 C 0 1 N N N 4.391 46.226 12.163 2.273 -6.644 -1.275 C36 6K9 30 6K9 C37 C28 C 0 1 N N N 3.887 50.798 19.651 -5.664 -4.317 1.488 C37 6K9 31 6K9 C04 C29 C 0 1 N N N 8.809 43.944 13.073 2.009 3.286 1.066 C04 6K9 32 6K9 C03 C30 C 0 1 N N R 8.274 44.133 14.467 1.765 2.801 -0.355 C03 6K9 33 6K9 C05 C31 C 0 1 N N N 10.314 44.395 12.960 3.386 3.928 1.227 C05 6K9 34 6K9 C02 C32 C 0 1 N N N 6.744 43.971 14.380 0.565 1.842 -0.356 C02 6K9 35 6K9 C01 C33 C 0 1 N N N 6.112 44.199 15.624 -0.709 2.557 -0.018 C01 6K9 36 6K9 C39 C34 C 0 1 N N N 4.835 44.850 15.630 -1.806 1.861 0.749 C39 6K9 37 6K9 O01 O4 O 0 1 N N N 6.694 43.830 16.652 -0.858 3.704 -0.364 O01 6K9 38 6K9 O32 O5 O 0 1 N N N 1.697 44.248 17.070 -5.090 0.601 0.417 O32 6K9 39 6K9 C38 C35 C 0 1 N N N 2.675 48.197 20.140 -5.700 -1.828 0.312 C38 6K9 40 6K9 N35 N1 N 0 1 N N N 1.802 38.407 17.863 -10.244 1.701 0.072 N35 6K9 41 6K9 O31 O6 O 0 1 N N N 3.615 42.898 18.567 -4.356 3.454 -1.116 O31 6K9 42 6K9 O34 O7 O 0 1 N N N 2.109 40.579 15.213 -7.697 0.322 0.106 O34 6K9 43 6K9 O27 O8 O 0 1 N N N 3.053 48.045 16.632 -2.285 -2.389 -0.069 O27 6K9 44 6K9 O20 O9 O 0 1 N N N 5.598 49.494 12.873 2.358 -3.499 0.561 O20 6K9 45 6K9 C06 C36 C 0 1 N N S 10.443 45.786 13.498 4.447 2.910 0.786 C06 6K9 46 6K9 C07 C37 C 0 1 N N S 9.949 45.767 14.941 4.183 2.614 -0.696 C07 6K9 47 6K9 O07 O10 O 0 1 N N N 8.563 45.486 14.979 2.883 2.055 -0.827 O07 6K9 48 6K9 C08 C38 C 0 1 N N S 10.177 47.062 15.571 5.243 1.656 -1.214 C08 6K9 49 6K9 O14 O11 O 0 1 N N N 9.360 48.120 14.948 4.969 0.316 -0.915 O14 6K9 50 6K9 C09 C39 C 0 1 N N R 11.668 47.334 15.627 6.654 2.128 -0.947 C09 6K9 51 6K9 C40 C40 C 0 1 N N N 4.767 42.185 18.980 -4.157 4.866 -1.016 C40 6K9 52 6K9 H101 H1 H 0 0 N N N 13.436 47.133 14.431 7.776 3.157 0.601 H101 6K9 53 6K9 H111 H2 H 0 0 N N N 12.880 48.941 13.028 7.355 1.341 2.234 H111 6K9 54 6K9 H121 H3 H 0 0 N N N 12.752 50.350 14.908 8.660 0.139 0.563 H121 6K9 55 6K9 H131 H4 H 0 0 N N N 10.594 51.167 14.108 6.830 -1.377 -0.800 H131 6K9 56 6K9 H132 H5 H 0 0 N N N 10.117 50.479 15.698 6.951 -1.584 0.982 H132 6K9 57 6K9 H151 H6 H 0 0 N N N 8.996 50.434 12.494 4.325 -1.335 1.887 H151 6K9 58 6K9 H152 H7 H 0 0 N N N 7.944 50.207 13.932 3.311 -0.930 0.483 H152 6K9 59 6K9 H161 H8 H 0 0 N N N 7.691 47.761 13.253 5.370 -2.528 -0.572 H161 6K9 60 6K9 H162 H9 H 0 0 N N N 8.561 48.155 11.732 4.942 -3.307 0.969 H162 6K9 61 6K9 H171 H10 H 0 0 N N N 6.775 49.800 11.117 2.909 -2.473 -1.148 H171 6K9 62 6K9 H181 H11 H 0 0 N N N 5.387 48.043 10.357 3.652 -4.342 -2.267 H181 6K9 63 6K9 H182 H12 H 0 0 N N N 6.675 47.016 11.073 4.582 -4.925 -0.852 H182 6K9 64 6K9 H201 H13 H 0 0 N N N 5.489 47.896 14.259 1.482 -5.299 1.067 H201 6K9 65 6K9 H211 H14 H 0 0 N N N 2.947 48.878 12.834 0.398 -3.382 -0.999 H211 6K9 66 6K9 H212 H15 H 0 0 N N N 3.033 47.643 14.136 -0.046 -5.102 -1.082 H212 6K9 67 6K9 H222 H16 H 0 0 N N N 3.962 50.547 14.522 -0.790 -4.985 1.310 H222 6K9 68 6K9 H221 H17 H 0 0 N N N 2.287 50.001 14.870 -0.434 -3.243 1.307 H221 6K9 69 6K9 H231 H18 H 0 0 N N N 4.861 48.985 16.160 -2.164 -4.295 -0.894 H231 6K9 70 6K9 H242 H19 H 0 0 N N N 4.058 51.176 17.021 -3.110 -5.440 1.055 H242 6K9 71 6K9 H241 H20 H 0 0 N N N 2.435 50.464 17.310 -3.128 -3.919 1.969 H241 6K9 72 6K9 HBN H21 H 0 1 N N N 5.084 49.468 18.512 -4.800 -4.668 -0.453 HBN 6K9 73 6K9 H271 H22 H 0 0 N N N 4.474 47.100 17.826 -3.467 -2.586 -1.728 H271 6K9 74 6K9 H282 H23 H 0 0 N N N 1.488 46.582 18.121 -2.727 -0.272 -1.652 H282 6K9 75 6K9 H281 H24 H 0 0 N N N 2.810 45.689 18.945 -4.489 -0.421 -1.702 H281 6K9 76 6K9 H291 H25 H 0 0 N N N 2.498 45.836 15.889 -3.242 -0.153 0.998 H291 6K9 77 6K9 H301 H26 H 0 0 N N N 4.607 44.932 17.751 -2.706 1.680 -1.206 H301 6K9 78 6K9 H311 H27 H 0 0 N N N 4.377 42.410 16.608 -3.743 3.431 0.866 H311 6K9 79 6K9 H321 H28 H 0 0 N N N 2.292 43.004 15.482 -5.534 2.228 1.609 H321 6K9 80 6K9 H332 H29 H 0 0 N N N 1.407 41.802 18.208 -6.651 3.486 -0.266 H332 6K9 81 6K9 H331 H30 H 0 0 N N N 0.387 41.885 16.732 -6.372 2.082 -1.324 H331 6K9 82 6K9 H341 H31 H 0 0 N N N 3.070 40.356 17.019 -7.917 1.989 1.306 H341 6K9 83 6K9 H351 H32 H 0 0 N N N 0.247 39.527 17.121 -9.047 3.333 -0.491 H351 6K9 84 6K9 H352 H33 H 0 0 N N N 1.228 38.643 15.904 -8.946 1.918 -1.566 H352 6K9 85 6K9 H361 H34 H 0 0 N N N 3.725 45.897 12.947 2.953 -7.078 -1.994 H361 6K9 86 6K9 H362 H35 H 0 0 N N N 4.531 45.617 11.282 1.417 -7.207 -0.933 H362 6K9 87 6K9 H371 H36 H 0 0 N N N 4.226 50.440 20.635 -5.470 -3.692 2.359 H371 6K9 88 6K9 H373 H37 H 0 0 N N N 4.510 51.648 19.336 -6.653 -4.090 1.090 H373 6K9 89 6K9 H372 H38 H 0 0 N N N 2.837 51.118 19.719 -5.621 -5.367 1.778 H372 6K9 90 6K9 H042 H39 H 0 0 N N N 8.204 44.542 12.375 1.244 4.019 1.325 H042 6K9 91 6K9 H041 H40 H 0 0 N N N 8.735 42.880 12.804 1.932 2.439 1.747 H041 6K9 92 6K9 H031 H41 H 0 0 N N N 8.690 43.368 15.139 1.563 3.644 -1.011 H031 6K9 93 6K9 H052 H42 H 0 0 N N N 10.949 43.713 13.544 3.451 4.819 0.604 H052 6K9 94 6K9 H051 H43 H 0 0 N N N 10.627 44.376 11.906 3.546 4.195 2.272 H051 6K9 95 6K9 H022 H44 H 0 0 N N N 6.353 44.691 13.646 0.469 1.392 -1.345 H022 6K9 96 6K9 H021 H45 H 0 0 N N N 6.514 42.948 14.048 0.737 1.054 0.377 H021 6K9 97 6K9 H391 H46 H 0 0 N N N 4.992 45.936 15.556 -2.090 2.469 1.608 H391 6K9 98 6K9 H392 H47 H 0 0 N N N 4.258 44.503 14.760 -1.448 0.891 1.094 H392 6K9 99 6K9 H381 H48 H 0 0 N N N 2.624 48.969 20.894 -6.443 -2.183 1.011 H381 6K9 100 6K9 H382 H49 H 0 0 N N N 2.201 47.242 20.312 -5.805 -0.852 -0.138 H382 6K9 101 6K9 H353 H50 H 0 0 N N N 1.223 37.600 17.982 -10.302 1.936 1.051 H353 6K9 102 6K9 H354 H51 H 0 0 N N N 2.726 38.120 17.612 -11.062 2.020 -0.425 H354 6K9 103 6K9 H342 H53 H 0 0 N N N 2.608 41.352 14.977 -7.593 0.027 -0.809 H342 6K9 104 6K9 H061 H54 H 0 0 N N N 9.818 46.472 12.908 4.337 1.997 1.370 H061 6K9 105 6K9 H071 H55 H 0 0 N N N 10.505 44.992 15.489 4.233 3.545 -1.264 H071 6K9 106 6K9 H081 H56 H 0 0 N N N 9.840 46.975 16.615 5.135 1.709 -2.301 H081 6K9 107 6K9 H091 H57 H 0 0 N N N 12.150 46.642 16.333 6.930 2.903 -1.660 H091 6K9 108 6K9 H413 H58 H 0 0 N N N 4.728 42.022 20.067 -3.136 5.067 -0.692 H413 6K9 109 6K9 H412 H59 H 0 0 N N N 4.801 41.214 18.465 -4.326 5.326 -1.990 H412 6K9 110 6K9 H411 H60 H 0 0 N N N 5.667 42.765 18.728 -4.857 5.281 -0.291 H411 6K9 111 # 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 6K9 C18 C17 SING N N 1 6K9 C18 C19 SING N N 2 6K9 C17 C16 SING N N 3 6K9 C17 O20 SING N N 4 6K9 C36 C19 DOUB N N 5 6K9 C19 C20 SING N N 6 6K9 C16 C15 SING N N 7 6K9 O20 C20 SING N N 8 6K9 C05 C04 SING N N 9 6K9 C05 C06 SING N N 10 6K9 O11 C11 SING N N 11 6K9 O11 C14 SING N N 12 6K9 C04 C03 SING N N 13 6K9 C15 C14 SING N N 14 6K9 C20 C21 SING N N 15 6K9 O10 C06 SING N N 16 6K9 O10 C10 SING N N 17 6K9 C06 C07 SING N N 18 6K9 C11 C10 SING N N 19 6K9 C11 C12 SING N N 20 6K9 C21 C22 SING N N 21 6K9 C14 C13 SING N N 22 6K9 C14 O14 SING N N 23 6K9 C10 C09 SING N N 24 6K9 C02 C03 SING N N 25 6K9 C02 C01 SING N N 26 6K9 C03 O07 SING N N 27 6K9 C13 C12 SING N N 28 6K9 C22 C23 SING N N 29 6K9 C12 O12 SING N N 30 6K9 C07 O07 SING N N 31 6K9 C07 C08 SING N N 32 6K9 O14 C08 SING N N 33 6K9 O34 C34 SING N N 34 6K9 C08 C09 SING N N 35 6K9 C01 C39 SING N N 36 6K9 C01 O01 DOUB N N 37 6K9 C09 O12 SING N N 38 6K9 C39 C30 SING N N 39 6K9 C23 O27 SING N N 40 6K9 C23 C24 SING N N 41 6K9 C32 O32 SING N N 42 6K9 C32 C33 SING N N 43 6K9 C32 C31 SING N N 44 6K9 C34 C35 SING N N 45 6K9 C34 C33 SING N N 46 6K9 O27 C27 SING N N 47 6K9 C35 N35 SING N N 48 6K9 C29 C30 SING N N 49 6K9 C29 O32 SING N N 50 6K9 C29 C28 SING N N 51 6K9 C30 C31 SING N N 52 6K9 C31 O31 SING N N 53 6K9 C24 C25 SING N N 54 6K9 C27 C28 SING N N 55 6K9 C27 C26 SING N N 56 6K9 O31 C40 SING N N 57 6K9 C25 C26 SING N N 58 6K9 C25 C37 SING N N 59 6K9 C26 C38 DOUB N N 60 6K9 C10 H101 SING N N 61 6K9 C11 H111 SING N N 62 6K9 C12 H121 SING N N 63 6K9 C13 H131 SING N N 64 6K9 C13 H132 SING N N 65 6K9 C15 H151 SING N N 66 6K9 C15 H152 SING N N 67 6K9 C16 H161 SING N N 68 6K9 C16 H162 SING N N 69 6K9 C17 H171 SING N N 70 6K9 C18 H181 SING N N 71 6K9 C18 H182 SING N N 72 6K9 C20 H201 SING N N 73 6K9 C21 H211 SING N N 74 6K9 C21 H212 SING N N 75 6K9 C22 H222 SING N N 76 6K9 C22 H221 SING N N 77 6K9 C23 H231 SING N N 78 6K9 C24 H242 SING N N 79 6K9 C24 H241 SING N N 80 6K9 C25 HBN SING N N 81 6K9 C27 H271 SING N N 82 6K9 C28 H282 SING N N 83 6K9 C28 H281 SING N N 84 6K9 C29 H291 SING N N 85 6K9 C30 H301 SING N N 86 6K9 C31 H311 SING N N 87 6K9 C32 H321 SING N N 88 6K9 C33 H332 SING N N 89 6K9 C33 H331 SING N N 90 6K9 C34 H341 SING N N 91 6K9 C35 H351 SING N N 92 6K9 C35 H352 SING N N 93 6K9 C36 H361 SING N N 94 6K9 C36 H362 SING N N 95 6K9 C37 H371 SING N N 96 6K9 C37 H373 SING N N 97 6K9 C37 H372 SING N N 98 6K9 C04 H042 SING N N 99 6K9 C04 H041 SING N N 100 6K9 C03 H031 SING N N 101 6K9 C05 H052 SING N N 102 6K9 C05 H051 SING N N 103 6K9 C02 H022 SING N N 104 6K9 C02 H021 SING N N 105 6K9 C39 H391 SING N N 106 6K9 C39 H392 SING N N 107 6K9 C38 H381 SING N N 108 6K9 C38 H382 SING N N 109 6K9 N35 H353 SING N N 110 6K9 N35 H354 SING N N 111 6K9 O34 H342 SING N N 112 6K9 C06 H061 SING N N 113 6K9 C07 H071 SING N N 114 6K9 C08 H081 SING N N 115 6K9 C09 H091 SING N N 116 6K9 C40 H413 SING N N 117 6K9 C40 H412 SING N N 118 6K9 C40 H411 SING N N 119 # 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 6K9 SMILES ACDLabs 12.01 "C31C9OC2C1OC5(C2)OC9C4C(O3)CCC(O4)CC(CC8C(CC7C(/C(CC(CCC6C(\CC(CC5)O6)=C)O7)C)=C)OC(C8OC)CC(CN)O)=O" 6K9 InChI InChI 1.03 ;InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1 ; 6K9 InChIKey InChI 1.03 UFNVPOGXISZXJD-JBQZKEIOSA-N 6K9 SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1[C@@H](C[C@H](O)CN)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C" 6K9 SMILES CACTVS 3.385 "CO[CH]1[CH](C[CH](O)CN)O[CH]2C[CH]3O[CH](CC[CH]4O[CH](CC[C]56C[CH]7O[CH]8[CH](O[CH]9CC[CH](CC(=O)C[CH]12)O[CH]9[CH]8O5)[CH]7O6)CC4=C)C[CH](C)C3=C" 6K9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)O" 6K9 SMILES "OpenEye OEToolkits" 2.0.4 "CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)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 6K9 "SYSTEMATIC NAME" ACDLabs 12.01 ;(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name) ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6K9 "Create component" 2016-04-21 EBI 6K9 "Initial release" 2016-06-29 RCSB #