data_BID # _chem_comp.id BID _chem_comp.name "BISTRAMIDE A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H68 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(2S,3R)-3-HYDROXY-N-(3-{(2R,3S,6S,8S)-8-[(3S,4E,6S)-6-HYDROXY-3,5-DIMETHYLHEPT-4-EN-1-YL]-3-METHYL-1,7-DIOXASPIRO[5.5]U NDEC-2-YL}PROPYL)-2-METHYL-4-[({(2S,3S,6R)-3-METHYL-6-[(3E)-2-OXOPENT-3-EN-1-YL]TETRAHYDRO-2H-PYRAN-2-YL}ACETYL)AMINO]BU TANAMIDE ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 704.977 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BID _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FXU _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 BID O5 O5 O 0 1 N N N 14.206 -12.903 37.106 0.758 -0.265 -2.620 O5 BID 1 BID C18 C18 C 0 1 N N N 14.145 -13.613 36.117 0.537 -0.042 -1.449 C18 BID 2 BID C16 C16 C 0 1 N N S 14.910 -13.210 34.888 1.637 -0.200 -0.431 C16 BID 3 BID C17 C17 C 0 1 N N N 14.289 -11.909 34.328 1.228 -1.251 0.603 C17 BID 4 BID C15 C15 C 0 1 N N R 16.420 -13.111 35.142 2.921 -0.646 -1.133 C15 BID 5 BID O4 O4 O 0 1 N N N 16.702 -11.969 35.946 3.303 0.335 -2.098 O4 BID 6 BID C14 C14 C 0 1 N N N 16.936 -14.407 35.785 4.038 -0.807 -0.099 C14 BID 7 BID N1 N1 N 0 1 N N N 18.390 -14.398 35.946 5.267 -1.234 -0.771 N1 BID 8 BID C13 C13 C 0 1 N N N 19.253 -14.895 35.072 6.390 -1.440 -0.054 C13 BID 9 BID O3 O3 O 0 1 N N N 18.850 -15.355 34.004 6.382 -1.271 1.147 O3 BID 10 BID C12 C12 C 0 1 N N N 20.727 -14.818 35.396 7.655 -1.880 -0.745 C12 BID 11 BID C11 C11 C 0 1 N N S 21.376 -16.195 35.376 8.771 -2.041 0.288 C11 BID 12 BID C9 C9 C 0 1 N N S 22.871 -16.135 35.689 10.042 -2.535 -0.407 C9 BID 13 BID C10 C10 C 0 1 N N N 23.606 -15.171 34.782 9.778 -3.897 -1.052 C10 BID 14 BID C8 C8 C 0 1 N N N 23.122 -15.801 37.153 10.444 -1.525 -1.489 C8 BID 15 BID C7 C7 C 0 1 N N N 22.406 -16.797 38.037 10.549 -0.136 -0.848 C7 BID 16 BID O2 O2 O 0 1 N N N 20.706 -17.056 36.309 9.023 -0.783 0.914 O2 BID 17 BID C6 C6 C 0 1 N N R 20.919 -16.869 37.713 9.240 0.176 -0.119 C6 BID 18 BID C5 C5 C 0 1 N N N 20.328 -18.063 38.459 9.322 1.575 0.495 C5 BID 19 BID C4 C4 C 0 1 N N N 18.843 -17.910 38.718 7.991 1.935 1.105 C4 BID 20 BID O1 O1 O 0 1 N N N 18.351 -16.798 38.761 7.068 1.149 1.053 O1 BID 21 BID C3 C3 C 0 1 N N N 17.956 -19.077 38.935 7.813 3.231 1.759 C3 BID 22 BID C2 C2 C 0 1 N N N 18.394 -20.338 38.917 6.635 3.549 2.299 C2 BID 23 BID C1 C1 C 0 1 N N N 17.429 -21.479 39.143 6.451 4.885 2.973 C1 BID 24 BID N2 N2 N 0 1 N N N 13.446 -14.733 36.067 -0.693 0.347 -1.058 N2 BID 25 BID C19 C19 C 0 1 N N N 12.648 -15.254 37.170 -1.762 0.500 -2.048 C19 BID 26 BID C20 C20 C 0 1 N N N 11.582 -16.168 36.589 -3.046 0.947 -1.346 C20 BID 27 BID C21 C21 C 0 1 N N N 10.596 -16.639 37.657 -4.163 1.107 -2.380 C21 BID 28 BID C22 C22 C 0 1 N N R 9.528 -17.507 37.023 -5.447 1.554 -1.678 C22 BID 29 BID C23 C23 C 0 1 N N S 8.439 -17.969 37.993 -6.594 1.590 -2.691 C23 BID 30 BID C24 C24 C 0 1 N N N 7.667 -16.786 38.583 -6.776 0.202 -3.307 C24 BID 31 BID C25 C25 C 0 1 N N N 7.549 -18.977 37.271 -7.882 2.006 -1.971 C25 BID 32 BID C26 C26 C 0 1 N N N 8.376 -20.114 36.674 -7.625 3.322 -1.229 C26 BID 33 BID C27 C27 C 0 1 N N S 9.471 -19.569 35.758 -6.401 3.154 -0.325 C27 BID 34 BID O6 O6 O 0 1 N N N 10.218 -18.653 36.548 -5.255 2.853 -1.120 O6 BID 35 BID C28 C28 C 0 1 N N N 10.453 -20.651 35.320 -6.159 4.455 0.445 C28 BID 36 BID C29 C29 C 0 1 N N N 11.497 -20.119 34.343 -4.913 4.291 1.323 C29 BID 37 BID C30 C30 C 0 1 N N N 10.776 -19.476 33.166 -5.089 3.043 2.195 C30 BID 38 BID C31 C31 C 0 1 N N S 9.860 -18.389 33.699 -5.416 1.848 1.296 C31 BID 39 BID O7 O7 O 0 1 N N N 8.885 -18.971 34.597 -6.635 2.089 0.597 O7 BID 40 BID C32 C32 C 0 1 N N N 9.110 -17.736 32.569 -5.563 0.590 2.154 C32 BID 41 BID C33 C33 C 0 1 N N N 8.355 -16.485 33.012 -5.766 -0.625 1.247 C33 BID 42 BID C34 C34 C 0 1 N N S 7.717 -15.712 31.847 -5.913 -1.883 2.105 C34 BID 43 BID C35 C35 C 0 1 N N N 7.138 -14.360 32.275 -4.603 -2.148 2.851 C35 BID 44 BID C36 C36 C 0 1 N N N 6.624 -16.556 31.222 -6.235 -3.060 1.221 C36 BID 45 BID C37 C37 C 0 1 N N N 6.648 -17.036 29.961 -7.420 -3.616 1.275 C37 BID 46 BID C38 C38 C 0 1 N N N 7.760 -16.764 28.973 -8.514 -2.978 2.092 C38 BID 47 BID C39 C39 C 0 1 N N S 5.500 -17.872 29.454 -7.689 -4.892 0.521 C39 BID 48 BID C40 C40 C 0 1 N N N 5.974 -19.301 29.220 -8.727 -4.630 -0.572 C40 BID 49 BID O8 O8 O 0 1 N N N 5.018 -17.311 28.227 -8.186 -5.883 1.423 O8 BID 50 BID H16 H16 H 0 1 N N N 14.820 -13.995 34.123 1.809 0.754 0.069 H16 BID 51 BID H171 1H17 H 0 0 N N N 13.319 -12.137 33.862 1.056 -2.204 0.103 H171 BID 52 BID H172 2H17 H 0 0 N N N 14.964 -11.474 33.576 2.024 -1.365 1.339 H172 BID 53 BID H173 3H17 H 0 0 N N N 14.142 -11.190 35.147 0.313 -0.933 1.103 H173 BID 54 BID H15 H15 H 0 1 N N N 16.947 -12.986 34.185 2.749 -1.600 -1.632 H15 BID 55 BID HO4 HO4 H 0 1 N N N 16.765 -12.230 36.857 3.445 1.161 -1.616 HO4 BID 56 BID H141 1H14 H 0 0 N N N 16.671 -15.245 35.123 3.746 -1.556 0.637 H141 BID 57 BID H142 2H14 H 0 0 N N N 16.473 -14.516 36.777 4.210 0.147 0.401 H142 BID 58 BID HN1 HN1 H 0 1 N N N 18.760 -13.986 36.778 5.273 -1.370 -1.731 HN1 BID 59 BID H121 1H12 H 0 0 N N N 20.838 -14.398 36.407 7.946 -1.131 -1.482 H121 BID 60 BID H122 2H12 H 0 0 N N N 21.222 -14.182 34.647 7.483 -2.834 -1.245 H122 BID 61 BID H11 H11 H 0 1 N N N 21.276 -16.599 34.358 8.466 -2.766 1.043 H11 BID 62 BID H9 H9 H 0 1 N N N 23.274 -17.140 35.495 10.846 -2.626 0.323 H9 BID 63 BID H101 1H10 H 0 0 N N N 22.998 -14.975 33.886 10.682 -4.243 -1.553 H101 BID 64 BID H102 2H10 H 0 0 N N N 24.569 -15.611 34.484 9.492 -4.614 -0.282 H102 BID 65 BID H103 3H10 H 0 0 N N N 23.784 -14.227 35.317 8.972 -3.805 -1.780 H103 BID 66 BID H81 1H8 H 0 1 N N N 22.743 -14.790 37.365 9.688 -1.510 -2.274 H81 BID 67 BID H82 2H8 H 0 1 N N N 24.202 -15.844 37.356 11.408 -1.807 -1.911 H82 BID 68 BID H71 1H7 H 0 1 N N N 22.516 -16.472 39.082 10.722 0.610 -1.623 H71 BID 69 BID H72 2H7 H 0 1 N N N 22.850 -17.791 37.882 11.374 -0.124 -0.137 H72 BID 70 BID H6 H6 H 0 1 N N N 20.440 -15.927 38.017 8.413 0.140 -0.828 H6 BID 71 BID H51 1H5 H 0 1 N N N 20.833 -18.133 39.434 9.574 2.298 -0.280 H51 BID 72 BID H52 2H5 H 0 1 N N N 20.484 -18.966 37.850 10.091 1.588 1.268 H52 BID 73 BID H3 H3 H 0 1 N N N 16.906 -18.899 39.116 8.635 3.930 1.805 H3 BID 74 BID H2 H2 H 0 1 N N N 19.440 -20.543 38.741 5.813 2.850 2.252 H2 BID 75 BID H11A 1H1 H 0 0 N N N 16.504 -21.092 39.595 7.153 4.973 3.802 H11A BID 76 BID H12 2H1 H 0 1 N N N 17.886 -22.217 39.818 6.636 5.683 2.254 H12 BID 77 BID H13 3H1 H 0 1 N N N 17.195 -21.958 38.181 5.431 4.964 3.350 H13 BID 78 BID HN2 HN2 H 0 1 N N N 13.466 -15.258 35.216 -0.870 0.525 -0.121 HN2 BID 79 BID H191 1H19 H 0 0 N N N 12.180 -14.428 37.725 -1.471 1.249 -2.784 H191 BID 80 BID H192 2H19 H 0 0 N N N 13.289 -15.818 37.863 -1.934 -0.453 -2.547 H192 BID 81 BID H201 1H20 H 0 0 N N N 12.081 -17.053 36.168 -3.337 0.198 -0.610 H201 BID 82 BID H202 2H20 H 0 0 N N N 11.028 -15.616 35.815 -2.874 1.901 -0.846 H202 BID 83 BID H211 1H21 H 0 0 N N N 10.122 -15.764 38.125 -3.872 1.856 -3.116 H211 BID 84 BID H212 2H21 H 0 0 N N N 11.135 -17.222 38.419 -4.335 0.154 -2.879 H212 BID 85 BID H22 H22 H 0 1 N N N 9.009 -16.926 36.246 -5.689 0.850 -0.882 H22 BID 86 BID H23 H23 H 0 1 N N N 8.891 -18.468 38.863 -6.366 2.311 -3.476 H23 BID 87 BID H241 1H24 H 0 0 N N N 6.706 -16.677 38.058 -7.599 0.227 -4.022 H241 BID 88 BID H242 2H24 H 0 0 N N N 8.258 -15.866 38.462 -5.860 -0.092 -3.818 H242 BID 89 BID H243 3H24 H 0 0 N N N 7.482 -16.965 39.652 -7.000 -0.518 -2.520 H243 BID 90 BID H251 1H25 H 0 0 N N N 7.025 -18.459 36.454 -8.168 1.233 -1.257 H251 BID 91 BID H252 2H25 H 0 0 N N N 6.831 -19.398 37.990 -8.679 2.147 -2.701 H252 BID 92 BID H261 1H26 H 0 0 N N N 7.711 -20.760 36.082 -8.495 3.575 -0.622 H261 BID 93 BID H262 2H26 H 0 0 N N N 8.843 -20.684 37.491 -7.439 4.117 -1.951 H262 BID 94 BID H281 1H28 H 0 0 N N N 9.882 -21.441 34.810 -6.003 5.272 -0.260 H281 BID 95 BID H282 2H28 H 0 0 N N N 10.971 -21.036 36.211 -7.022 4.674 1.073 H282 BID 96 BID H291 1H29 H 0 0 N N N 12.134 -20.943 33.989 -4.033 4.174 0.691 H291 BID 97 BID H292 2H29 H 0 0 N N N 12.130 -19.372 34.845 -4.795 5.168 1.959 H292 BID 98 BID H301 1H30 H 0 0 N N N 10.188 -20.232 32.625 -4.167 2.846 2.741 H301 BID 99 BID H302 2H30 H 0 0 N N N 11.510 -19.038 32.473 -5.905 3.202 2.900 H302 BID 100 BID H31 H31 H 0 1 N N N 10.478 -17.645 34.223 -4.609 1.704 0.577 H31 BID 101 BID H321 1H32 H 0 0 N N N 8.370 -18.459 32.195 -4.662 0.451 2.752 H321 BID 102 BID H322 2H32 H 0 0 N N N 9.833 -17.449 31.791 -6.424 0.699 2.814 H322 BID 103 BID H331 1H33 H 0 0 N N N 9.085 -15.814 33.488 -6.666 -0.486 0.649 H331 BID 104 BID H332 2H33 H 0 0 N N N 7.553 -16.793 33.699 -4.905 -0.734 0.587 H332 BID 105 BID H34 H34 H 0 1 N N N 8.514 -15.505 31.118 -6.718 -1.739 2.826 H34 BID 106 BID H351 1H35 H 0 0 N N N 6.168 -14.204 31.781 -4.370 -1.297 3.490 H351 BID 107 BID H352 2H35 H 0 0 N N N 7.831 -13.556 31.985 -4.708 -3.044 3.462 H352 BID 108 BID H353 3H35 H 0 0 N N N 6.999 -14.349 33.366 -3.798 -2.292 2.130 H353 BID 109 BID H36 H36 H 0 1 N N N 5.763 -16.790 31.830 -5.488 -3.445 0.542 H36 BID 110 BID H381 1H38 H 0 0 N N N 8.495 -17.582 29.014 -8.172 -2.015 2.469 H381 BID 111 BID H382 2H38 H 0 0 N N N 8.253 -15.815 29.229 -9.395 -2.831 1.467 H382 BID 112 BID H383 3H38 H 0 0 N N N 7.341 -16.698 27.958 -8.767 -3.627 2.930 H383 BID 113 BID H39 H39 H 0 1 N N N 4.689 -17.881 30.197 -6.764 -5.247 0.065 H39 BID 114 BID H401 1H40 H 0 0 N N N 5.234 -20.004 29.630 -8.348 -3.874 -1.260 H401 BID 115 BID H402 2H40 H 0 0 N N N 6.942 -19.453 29.721 -8.922 -5.553 -1.117 H402 BID 116 BID H403 3H40 H 0 0 N N N 6.088 -19.478 28.140 -9.652 -4.275 -0.117 H403 BID 117 BID HO8 HO8 H 0 1 N N N 4.911 -16.372 28.328 -9.002 -5.530 1.803 HO8 BID 118 # # 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 BID O5 C18 DOUB N N 1 BID C18 C16 SING N N 2 BID C18 N2 SING N N 3 BID C16 C17 SING N N 4 BID C16 C15 SING N N 5 BID C16 H16 SING N N 6 BID C17 H171 SING N N 7 BID C17 H172 SING N N 8 BID C17 H173 SING N N 9 BID C15 O4 SING N N 10 BID C15 C14 SING N N 11 BID C15 H15 SING N N 12 BID O4 HO4 SING N N 13 BID C14 N1 SING N N 14 BID C14 H141 SING N N 15 BID C14 H142 SING N N 16 BID N1 C13 SING N N 17 BID N1 HN1 SING N N 18 BID C13 O3 DOUB N N 19 BID C13 C12 SING N N 20 BID C12 C11 SING N N 21 BID C12 H121 SING N N 22 BID C12 H122 SING N N 23 BID C11 C9 SING N N 24 BID C11 O2 SING N N 25 BID C11 H11 SING N N 26 BID C9 C10 SING N N 27 BID C9 C8 SING N N 28 BID C9 H9 SING N N 29 BID C10 H101 SING N N 30 BID C10 H102 SING N N 31 BID C10 H103 SING N N 32 BID C8 C7 SING N N 33 BID C8 H81 SING N N 34 BID C8 H82 SING N N 35 BID C7 C6 SING N N 36 BID C7 H71 SING N N 37 BID C7 H72 SING N N 38 BID O2 C6 SING N N 39 BID C6 C5 SING N N 40 BID C6 H6 SING N N 41 BID C5 C4 SING N N 42 BID C5 H51 SING N N 43 BID C5 H52 SING N N 44 BID C4 O1 DOUB N N 45 BID C4 C3 SING N N 46 BID C3 C2 DOUB N E 47 BID C3 H3 SING N N 48 BID C2 C1 SING N N 49 BID C2 H2 SING N N 50 BID C1 H11A SING N N 51 BID C1 H12 SING N N 52 BID C1 H13 SING N N 53 BID N2 C19 SING N N 54 BID N2 HN2 SING N N 55 BID C19 C20 SING N N 56 BID C19 H191 SING N N 57 BID C19 H192 SING N N 58 BID C20 C21 SING N N 59 BID C20 H201 SING N N 60 BID C20 H202 SING N N 61 BID C21 C22 SING N N 62 BID C21 H211 SING N N 63 BID C21 H212 SING N N 64 BID C22 C23 SING N N 65 BID C22 O6 SING N N 66 BID C22 H22 SING N N 67 BID C23 C24 SING N N 68 BID C23 C25 SING N N 69 BID C23 H23 SING N N 70 BID C24 H241 SING N N 71 BID C24 H242 SING N N 72 BID C24 H243 SING N N 73 BID C25 C26 SING N N 74 BID C25 H251 SING N N 75 BID C25 H252 SING N N 76 BID C26 C27 SING N N 77 BID C26 H261 SING N N 78 BID C26 H262 SING N N 79 BID C27 O6 SING N N 80 BID C27 C28 SING N N 81 BID C27 O7 SING N N 82 BID C28 C29 SING N N 83 BID C28 H281 SING N N 84 BID C28 H282 SING N N 85 BID C29 C30 SING N N 86 BID C29 H291 SING N N 87 BID C29 H292 SING N N 88 BID C30 C31 SING N N 89 BID C30 H301 SING N N 90 BID C30 H302 SING N N 91 BID C31 O7 SING N N 92 BID C31 C32 SING N N 93 BID C31 H31 SING N N 94 BID C32 C33 SING N N 95 BID C32 H321 SING N N 96 BID C32 H322 SING N N 97 BID C33 C34 SING N N 98 BID C33 H331 SING N N 99 BID C33 H332 SING N N 100 BID C34 C35 SING N N 101 BID C34 C36 SING N N 102 BID C34 H34 SING N N 103 BID C35 H351 SING N N 104 BID C35 H352 SING N N 105 BID C35 H353 SING N N 106 BID C36 C37 DOUB N E 107 BID C36 H36 SING N N 108 BID C37 C38 SING N N 109 BID C37 C39 SING N N 110 BID C38 H381 SING N N 111 BID C38 H382 SING N N 112 BID C38 H383 SING N N 113 BID C39 C40 SING N N 114 BID C39 O8 SING N N 115 BID C39 H39 SING N N 116 BID C40 H401 SING N N 117 BID C40 H402 SING N N 118 BID C40 H403 SING N N 119 BID O8 HO8 SING N N 120 # # 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 BID SMILES ACDLabs 10.04 "O=C(/C=C/C)CC1OC(C(C)CC1)CC(=O)NCC(O)C(C(=O)NCCCC3OC2(OC(CCC2)CCC(\C=C(/C)C(O)C)C)CCC3C)C" BID SMILES_CANONICAL CACTVS 3.341 "C/C=C/C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]2O[C@@]3(CCC[C@@H](CC[C@H](C)\C=C(/C)[C@H](C)O)O3)CC[C@@H]2C)O1" BID SMILES CACTVS 3.341 "CC=CC(=O)C[CH]1CC[CH](C)[CH](CC(=O)NC[CH](O)[CH](C)C(=O)NCCC[CH]2O[C]3(CCC[CH](CC[CH](C)C=C(C)[CH](C)O)O3)CC[CH]2C)O1" BID SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C\C=C\C(=O)C[C@H]1CC[C@@H]([C@@H](O1)CC(=O)NC[C@@H]([C@H](C)C(=O)NCCC[C@@H]2[C@H](CC[C@@]3(O2)CCC[C@H](O3)CC[C@H](C)\C=C(/C)\[C@H](C)O)C)O)C" BID SMILES "OpenEye OEToolkits" 1.5.0 "CC=CC(=O)CC1CCC(C(O1)CC(=O)NCC(C(C)C(=O)NCCCC2C(CCC3(O2)CCCC(O3)CCC(C)C=C(C)C(C)O)C)O)C" BID InChI InChI 1.03 "InChI=1S/C40H68N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30-31,33-37,43,45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)/b11-8+,29-22+/t26-,27-,28-,30-,31-,33-,34+,35-,36+,37-,40-/m0/s1" BID InChIKey InChI 1.03 HXZRMADPDYFMEB-CPBPHPDTSA-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 BID "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3R)-3-hydroxy-N-(3-{(2R,3S,6S,8S)-8-[(3S,4E,6S)-6-hydroxy-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}propyl)-2-methyl-4-[({(2S,3S,6R)-3-methyl-6-[(3E)-2-oxopent-3-en-1-yl]tetrahydro-2H-pyran-2-yl}acetyl)amino]butanamide" BID "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-3-hydroxy-N-[3-[(3S,4R,6S,10S)-10-[(E,3S,6S)-6-hydroxy-3,5-dimethyl-hept-4-enyl]-3-methyl-5,11-dioxaspiro[5.5]undecan-4-yl]propyl]-2-methyl-4-[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]ethanoylamino]butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BID "Create component" 2006-02-09 RCSB BID "Modify descriptor" 2011-06-04 RCSB BID "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BID _pdbx_chem_comp_synonyms.name "(2S,3R)-3-HYDROXY-N-(3-{(2R,3S,6S,8S)-8-[(3S,4E,6S)-6-HYDROXY-3,5-DIMETHYLHEPT-4-EN-1-YL]-3-METHYL-1,7-DIOXASPIRO[5.5]UNDEC-2-YL}PROPYL)-2-METHYL-4-[({(2S,3S,6R)-3-METHYL-6-[(3E)-2-OXOPENT-3-EN-1-YL]TETRAHYDRO-2H-PYRAN-2-YL}ACETYL)AMINO]BUTANAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##