data_SFA # _chem_comp.id SFA _chem_comp.name "SANGLIFEHRIN A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C60 H91 N5 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(1E,3E,7S,8S)-9-[(2S,3R,4S,5S,6R,9S,11S)-9-ETHYL-4-HYDROXY-3,5,11-TRIMETHYL- 8-OXO-1-OXA-7-AZASPIRO[5.5]UNDEC-2-YL]-8-HYDROXY-1,7-DIMETHYLNONA-1,3-DIENYL}-10,12-DIHYDROXY-3-(3-HYDROXYBENZYL)-6-ISOP ROPYL-11-METHYL-9-(3-OXOBUTYL)-19-OXA-1,4,7,25-TETRAAZABICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRONE ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-02-03 _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 1090.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SFA _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 1YND _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 SFA O77 O77 O 0 1 N N N 60.203 49.189 58.251 -6.796 1.576 -2.414 O77 SFA 1 SFA C41 C41 C 0 1 N N N 59.652 48.972 57.161 -7.212 1.543 -1.279 C41 SFA 2 SFA C40 C40 C 0 1 N N S 59.157 50.144 56.255 -6.977 2.727 -0.385 C40 SFA 3 SFA C43 C43 C 0 1 N N N 60.347 50.824 55.570 -7.053 4.010 -1.217 C43 SFA 4 SFA C44 C44 C 0 1 N N N 61.315 51.505 56.490 -6.715 5.212 -0.333 C44 SFA 5 SFA C39 C39 C 0 1 N N N 58.212 49.649 55.153 -8.074 2.747 0.680 C39 SFA 6 SFA N42 N42 N 0 1 N N N 59.486 47.707 56.762 -7.866 0.460 -0.857 N42 SFA 7 SFA C37 C37 C 0 1 N N R 58.804 47.267 55.528 -8.308 0.212 0.503 C37 SFA 8 SFA O76 O76 O 0 1 N N N 57.430 46.939 55.833 -7.507 -0.842 1.065 O76 SFA 9 SFA C38 C38 C 0 1 N N S 58.750 48.401 54.482 -8.119 1.421 1.424 C38 SFA 10 SFA C45 C45 C 0 1 N N N 57.804 48.005 53.326 -6.836 1.233 2.245 C45 SFA 11 SFA C36 C36 C 0 1 N N S 59.460 45.968 54.956 -9.780 -0.200 0.530 C36 SFA 12 SFA C46 C46 C 0 1 N N N 60.932 46.215 54.618 -10.637 0.862 -0.168 C46 SFA 13 SFA C35 C35 C 0 1 N N S 59.294 44.792 55.965 -10.014 -1.543 -0.160 C35 SFA 14 SFA O75 O75 O 0 1 N N N 60.036 45.025 57.178 -9.930 -1.397 -1.578 O75 SFA 15 SFA C34 C34 C 0 1 N N R 57.784 44.606 56.318 -9.004 -2.580 0.329 C34 SFA 16 SFA C47 C47 C 0 1 N N N 57.619 43.439 57.335 -9.089 -3.835 -0.544 C47 SFA 17 SFA C33 C33 C 0 1 N N S 57.192 45.962 56.810 -7.595 -1.990 0.234 C33 SFA 18 SFA C32 C32 C 0 1 N N N 55.721 45.785 57.145 -6.579 -3.037 0.711 C32 SFA 19 SFA C31 C31 C 0 1 N N S 55.183 47.008 57.895 -5.161 -2.498 0.513 C31 SFA 20 SFA O74 O74 O 0 1 N N N 55.468 46.819 59.287 -4.905 -2.331 -0.883 O74 SFA 21 SFA C30 C30 C 0 1 N N S 53.658 47.119 57.691 -4.153 -3.487 1.102 C30 SFA 22 SFA C48 C48 C 0 1 N N N 52.952 45.876 58.220 -4.203 -4.796 0.311 C48 SFA 23 SFA C29 C29 C 0 1 N N N 53.122 48.370 58.391 -2.746 -2.893 1.017 C29 SFA 24 SFA C28 C28 C 0 1 N N N 53.504 49.668 57.681 -1.755 -3.826 1.716 C28 SFA 25 SFA C27 C27 C 0 1 N N N 52.751 49.778 56.327 -0.369 -3.241 1.632 C27 SFA 26 SFA C26 C26 C 0 1 N N N 53.355 49.978 55.155 0.337 -3.044 2.740 C26 SFA 27 SFA C25 C25 C 0 1 N N N 52.598 50.059 54.020 1.690 -2.472 2.659 C25 SFA 28 SFA C24 C24 C 0 1 N N N 53.146 50.255 52.811 2.435 -2.369 3.754 C24 SFA 29 SFA C49 C49 C 0 1 N N N 54.639 50.410 52.536 1.851 -2.719 5.098 C49 SFA 30 SFA C23 C23 C 0 1 N N S 52.352 50.355 51.523 3.865 -1.903 3.652 C23 SFA 31 SFA O65 O65 O 0 1 N N N 51.053 49.743 51.812 4.063 -0.762 4.524 O65 SFA 32 SFA C22 C22 C 0 1 N N N 52.242 51.833 51.054 4.803 -3.041 4.069 C22 SFA 33 SFA C21 C21 C 0 1 N N N 51.293 52.014 49.871 5.516 -3.548 2.840 C21 SFA 34 SFA C20 C20 C 0 1 N N N 50.451 53.056 49.802 4.809 -3.841 1.754 C20 SFA 35 SFA C19 C19 C 0 1 N N N 49.621 53.177 48.751 5.483 -4.311 0.535 C19 SFA 36 SFA C18 C18 C 0 1 N N N 48.759 54.210 48.640 4.796 -4.367 -0.602 C18 SFA 37 SFA C17 C17 C 0 1 N N S 47.787 54.357 47.440 5.459 -4.825 -1.875 C17 SFA 38 SFA O73 O73 O 0 1 N N N 48.028 55.560 46.681 6.835 -5.114 -1.620 O73 SFA 39 SFA C16 C16 C 0 1 N N S 46.342 54.395 47.937 5.352 -3.708 -2.920 C16 SFA 40 SFA C50 C50 C 0 1 N N N 46.120 53.198 48.899 6.716 -3.490 -3.578 C50 SFA 41 SFA C15 C15 C 0 1 N N R 45.377 54.353 46.682 4.903 -2.416 -2.233 C15 SFA 42 SFA O72 O72 O 0 1 N N N 45.654 53.208 45.855 5.979 -1.894 -1.451 O72 SFA 43 SFA C14 C14 C 0 1 N N R 43.854 54.443 47.069 4.497 -1.387 -3.290 C14 SFA 44 SFA C51 C51 C 0 1 N N N 43.061 54.770 45.799 2.981 -1.435 -3.492 C51 SFA 45 SFA C52 C52 C 0 1 N N N 41.560 54.951 46.071 2.587 -2.795 -4.070 C52 SFA 46 SFA C53 C53 C 0 1 N N N 40.802 55.137 44.772 1.114 -2.797 -4.391 C53 SFA 47 SFA C54 C54 C 0 1 N N N 39.416 54.539 44.561 0.472 -4.028 -4.976 C54 SFA 48 SFA O71 O71 O 0 1 N N N 41.240 55.753 43.795 0.449 -1.811 -4.179 O71 SFA 49 SFA C13 C13 C 0 1 N N N 43.289 53.153 47.730 4.898 -0.008 -2.833 C13 SFA 50 SFA O70 O70 O 0 1 N N N 42.602 53.218 48.762 5.996 0.182 -2.353 O70 SFA 51 SFA N12 N12 N 0 1 N N N 43.581 51.973 47.164 4.020 1.021 -2.963 N12 SFA 52 SFA C11 C11 C 0 1 N N S 43.172 50.704 47.778 4.477 2.342 -2.485 C11 SFA 53 SFA C55 C55 C 0 1 N N N 42.565 49.761 46.719 4.078 3.420 -3.495 C55 SFA 54 SFA C56 C56 C 0 1 N N N 41.331 50.438 46.091 4.553 4.787 -2.997 C56 SFA 55 SFA C57 C57 C 0 1 N N N 42.170 48.435 47.355 4.727 3.117 -4.848 C57 SFA 56 SFA C10 C10 C 0 1 N N N 44.495 50.162 48.326 3.826 2.625 -1.156 C10 SFA 57 SFA O69 O69 O 0 1 N N N 45.412 49.839 47.591 2.869 1.976 -0.792 O69 SFA 58 SFA N9 N9 N 0 1 N N N 44.537 50.117 49.643 4.327 3.619 -0.367 N9 SFA 59 SFA C8 C8 C 0 1 N N S 45.728 49.873 50.435 3.627 3.806 0.928 C8 SFA 60 SFA C58 C58 C 0 1 N N N 45.560 50.818 51.632 2.267 3.107 0.882 C58 SFA 61 SFA C59 C59 C 0 1 Y N N 46.605 50.671 52.701 1.442 3.686 -0.239 C59 SFA 62 SFA C60 C60 C 0 1 Y N N 46.383 49.857 53.815 1.369 5.055 -0.405 C60 SFA 63 SFA C61 C61 C 0 1 Y N N 47.330 49.716 54.802 0.613 5.587 -1.440 C61 SFA 64 SFA O68 O68 O 0 1 N N N 47.058 48.899 55.870 0.544 6.934 -1.609 O68 SFA 65 SFA C62 C62 C 0 1 Y N N 48.525 50.401 54.703 -0.075 4.743 -2.299 C62 SFA 66 SFA C63 C63 C 0 1 Y N N 48.752 51.217 53.621 -0.003 3.374 -2.124 C63 SFA 67 SFA C64 C64 C 0 1 Y N N 47.810 51.359 52.620 0.754 2.846 -1.096 C64 SFA 68 SFA C7 C7 C 0 1 N N N 45.784 48.405 50.873 4.472 3.205 2.022 C7 SFA 69 SFA O67 O67 O 0 1 N N N 44.776 47.861 51.305 5.561 2.737 1.765 O67 SFA 70 SFA N6 N6 N 0 1 N N N 46.949 47.749 50.736 4.008 3.191 3.292 N6 SFA 71 SFA N65 N65 N 0 1 N N N 48.121 48.374 50.343 4.799 2.762 4.311 N65 SFA 72 SFA C5 C5 C 0 1 N N N 47.105 46.357 51.207 2.649 3.675 3.571 C5 SFA 73 SFA C4 C4 C 0 1 N N N 48.141 46.307 52.324 1.886 2.552 4.293 C4 SFA 74 SFA C3 C3 C 0 1 N N N 49.420 47.056 51.973 2.746 2.110 5.485 C3 SFA 75 SFA C2 C2 C 0 1 N N S 49.149 48.463 51.391 4.115 1.659 4.977 C2 SFA 76 SFA C1 C1 C 0 1 N N N 50.425 49.044 50.862 3.948 0.488 4.041 C1 SFA 77 SFA O66 O66 O 0 1 N N N 50.799 48.849 49.725 3.714 0.672 2.870 O66 SFA 78 SFA H40 H40 H 0 1 N N N 58.616 50.858 56.919 -5.997 2.654 0.077 H40 SFA 79 SFA H431 1H43 H 0 0 N N N 59.985 51.541 54.797 -8.061 4.124 -1.617 H431 SFA 80 SFA H432 2H43 H 0 0 N N N 60.885 50.093 54.923 -6.340 3.952 -2.040 H432 SFA 81 SFA H441 1H44 H 0 0 N N N 61.677 50.788 57.263 -7.483 5.328 0.432 H441 SFA 82 SFA H442 2H44 H 0 0 N N N 62.181 52.000 55.992 -5.749 5.052 0.144 H442 SFA 83 SFA H443 3H44 H 0 0 N N N 60.777 52.237 57.137 -6.674 6.113 -0.946 H443 SFA 84 SFA H391 1H39 H 0 0 N N N 57.996 50.451 54.410 -7.862 3.558 1.390 H391 SFA 85 SFA H392 2H39 H 0 0 N N N 57.179 49.491 55.541 -9.034 2.963 0.208 H392 SFA 86 SFA H42 H42 H 0 1 N N N 59.897 47.051 57.426 -8.048 -0.216 -1.534 H42 SFA 87 SFA H38 H38 H 0 1 N N N 59.771 48.585 54.074 -8.962 1.441 2.134 H38 SFA 88 SFA H451 1H45 H 0 0 N N N 57.643 48.839 52.604 -6.745 2.045 2.967 H451 SFA 89 SFA H452 2H45 H 0 0 N N N 58.200 47.087 52.832 -6.879 0.281 2.773 H452 SFA 90 SFA H453 3H45 H 0 0 N N N 56.748 47.884 53.663 -5.974 1.241 1.578 H453 SFA 91 SFA H36 H36 H 0 1 N N N 58.940 45.685 54.011 -10.107 -0.276 1.574 H36 SFA 92 SFA H461 1H46 H 0 0 N N N 61.497 46.614 55.493 -11.689 0.585 -0.096 H461 SFA 93 SFA H462 2H46 H 0 0 N N N 61.400 45.289 54.210 -10.482 1.828 0.313 H462 SFA 94 SFA H463 3H46 H 0 0 N N N 61.059 47.082 53.928 -10.350 0.929 -1.218 H463 SFA 95 SFA H35 H35 H 0 1 N N N 59.693 43.871 55.479 -11.025 -1.893 0.091 H35 SFA 96 SFA H75 H75 H 0 1 N N N 59.935 44.308 57.793 -10.126 -2.264 -1.960 H75 SFA 97 SFA H34 H34 H 0 1 N N N 57.199 44.315 55.415 -9.220 -2.846 1.363 H34 SFA 98 SFA H471 1H47 H 0 0 N N N 58.247 43.584 58.245 -8.363 -4.570 -0.196 H471 SFA 99 SFA H472 2H47 H 0 0 N N N 56.541 43.306 57.587 -10.093 -4.256 -0.478 H472 SFA 100 SFA H473 3H47 H 0 0 N N N 58.083 42.494 56.967 -8.873 -3.572 -1.580 H473 SFA 101 SFA H33 H33 H 0 1 N N N 57.688 46.305 57.748 -7.375 -1.732 -0.799 H33 SFA 102 SFA H321 1H32 H 0 0 N N N 55.537 44.841 57.709 -6.744 -3.248 1.767 H321 SFA 103 SFA H322 2H32 H 0 0 N N N 55.115 45.559 56.237 -6.704 -3.953 0.133 H322 SFA 104 SFA H31 H31 H 0 1 N N N 55.660 47.941 57.515 -5.064 -1.537 1.018 H31 SFA 105 SFA H74 H74 H 0 1 N N N 55.134 47.577 59.752 -5.001 -3.202 -1.291 H74 SFA 106 SFA H30 H30 H 0 1 N N N 53.454 47.201 56.598 -4.403 -3.683 2.144 H30 SFA 107 SFA H481 1H48 H 0 0 N N N 53.213 45.674 59.285 -3.485 -5.501 0.730 H481 SFA 108 SFA H482 2H48 H 0 0 N N N 51.850 45.956 58.073 -5.205 -5.220 0.372 H482 SFA 109 SFA H483 3H48 H 0 0 N N N 53.363 44.943 57.768 -3.953 -4.601 -0.732 H483 SFA 110 SFA H291 1H29 H 0 0 N N N 53.440 48.394 59.459 -2.462 -2.780 -0.030 H291 SFA 111 SFA H292 2H29 H 0 0 N N N 52.018 48.304 58.530 -2.733 -1.918 1.504 H292 SFA 112 SFA H281 1H28 H 0 0 N N N 54.608 49.765 57.554 -2.039 -3.939 2.762 H281 SFA 113 SFA H282 2H28 H 0 0 N N N 53.335 50.562 58.326 -1.768 -4.801 1.229 H282 SFA 114 SFA H27 H27 H 0 1 N N N 51.660 49.706 56.181 0.050 -2.981 0.671 H27 SFA 115 SFA H26 H26 H 0 1 N N N 54.453 50.074 55.125 -0.083 -3.303 3.701 H26 SFA 116 SFA H25 H25 H 0 1 N N N 51.501 49.962 54.082 2.078 -2.136 1.708 H25 SFA 117 SFA H491 1H49 H 0 0 N N N 55.139 49.514 52.972 0.845 -3.117 4.965 H491 SFA 118 SFA H492 2H49 H 0 0 N N N 55.094 50.573 51.531 2.477 -3.469 5.583 H492 SFA 119 SFA H493 3H49 H 0 0 N N N 55.000 51.239 53.189 1.808 -1.825 5.720 H493 SFA 120 SFA H23 H23 H 0 1 N N N 52.846 49.824 50.676 4.079 -1.615 2.623 H23 SFA 121 SFA H221 1H22 H 0 0 N N N 53.249 52.254 50.825 5.532 -2.668 4.788 H221 SFA 122 SFA H222 2H22 H 0 0 N N N 51.954 52.499 51.901 4.223 -3.848 4.515 H222 SFA 123 SFA H21 H21 H 0 1 N N N 51.209 51.341 49.001 6.587 -3.663 2.840 H21 SFA 124 SFA H20 H20 H 0 1 N N N 50.441 53.811 50.607 3.733 -3.742 1.770 H20 SFA 125 SFA H19 H19 H 0 1 N N N 49.648 52.409 47.960 6.517 -4.613 0.568 H19 SFA 126 SFA H18 H18 H 0 1 N N N 48.845 54.904 49.493 3.756 -4.073 -0.609 H18 SFA 127 SFA H17 H17 H 0 1 N N N 47.962 53.476 46.780 4.960 -5.720 -2.245 H17 SFA 128 SFA H73 H73 H 0 1 N N N 47.433 55.650 45.946 6.855 -5.814 -0.953 H73 SFA 129 SFA H16 H16 H 0 1 N N N 46.123 55.331 48.503 4.622 -3.989 -3.680 H16 SFA 130 SFA H501 1H50 H 0 0 N N N 46.859 53.177 49.734 7.036 -4.412 -4.064 H501 SFA 131 SFA H502 2H50 H 0 0 N N N 45.066 53.226 49.262 6.639 -2.696 -4.320 H502 SFA 132 SFA H503 3H50 H 0 0 N N N 46.387 52.220 48.434 7.445 -3.208 -2.818 H503 SFA 133 SFA H15 H15 H 0 1 N N N 45.591 55.270 46.085 4.052 -2.626 -1.586 H15 SFA 134 SFA H72 H72 H 0 1 N N N 45.075 53.183 45.102 6.202 -2.571 -0.797 H72 SFA 135 SFA H14 H14 H 0 1 N N N 43.751 55.242 47.840 4.996 -1.617 -4.231 H14 SFA 136 SFA H511 1H51 H 0 0 N N N 43.236 54.003 45.009 2.482 -1.288 -2.534 H511 SFA 137 SFA H512 2H51 H 0 0 N N N 43.485 55.662 45.280 2.682 -0.646 -4.182 H512 SFA 138 SFA H521 1H52 H 0 0 N N N 41.366 55.784 46.786 3.157 -2.983 -4.979 H521 SFA 139 SFA H522 2H52 H 0 0 N N N 41.145 54.112 46.676 2.800 -3.576 -3.339 H522 SFA 140 SFA H541 1H54 H 0 0 N N N 38.762 54.891 45.392 1.223 -4.808 -5.094 H541 SFA 141 SFA H542 2H54 H 0 0 N N N 38.858 54.676 43.605 -0.315 -4.380 -4.308 H542 SFA 142 SFA H543 3H54 H 0 0 N N N 39.481 53.445 44.765 0.042 -3.786 -5.948 H543 SFA 143 SFA H12 H12 H 0 1 N N N 44.101 52.039 46.289 3.140 0.895 -3.351 H12 SFA 144 SFA H11 H11 H 0 1 N N N 42.386 50.810 48.562 5.561 2.334 -2.368 H11 SFA 145 SFA H55 H55 H 0 1 N N N 43.323 49.557 45.927 2.994 3.430 -3.607 H55 SFA 146 SFA H561 1H56 H 0 0 N N N 41.565 51.446 45.677 5.637 4.776 -2.886 H561 SFA 147 SFA H562 2H56 H 0 0 N N N 40.892 49.756 45.326 4.269 5.554 -3.717 H562 SFA 148 SFA H563 3H56 H 0 0 N N N 40.584 50.753 46.857 4.091 5.003 -2.034 H563 SFA 149 SFA H571 1H57 H 0 0 N N N 41.487 48.578 48.224 4.389 2.143 -5.202 H571 SFA 150 SFA H572 2H57 H 0 0 N N N 41.731 47.753 46.590 4.443 3.885 -5.567 H572 SFA 151 SFA H573 3H57 H 0 0 N N N 43.024 47.961 47.893 5.811 3.106 -4.736 H573 SFA 152 SFA HN9 HN9 H 0 1 N N N 43.621 50.276 50.062 5.085 4.163 -0.633 HN9 SFA 153 SFA H8 H8 H 0 1 N N N 46.679 50.058 49.882 3.485 4.870 1.117 H8 SFA 154 SFA H581 1H58 H 0 0 N N N 44.541 50.709 52.070 2.412 2.040 0.712 H581 SFA 155 SFA H582 2H58 H 0 0 N N N 45.509 51.876 51.285 1.749 3.257 1.829 H582 SFA 156 SFA H60 H60 H 0 1 N N N 45.431 49.309 53.918 1.905 5.710 0.265 H60 SFA 157 SFA H68 H68 H 0 1 N N N 47.712 48.802 56.552 -0.207 7.243 -1.085 H68 SFA 158 SFA H62 H62 H 0 1 N N N 49.296 50.297 55.485 -0.667 5.155 -3.103 H62 SFA 159 SFA H63 H63 H 0 1 N N N 49.706 51.767 53.555 -0.539 2.716 -2.792 H63 SFA 160 SFA H64 H64 H 0 1 N N N 48.019 52.018 51.761 0.809 1.776 -0.961 H64 SFA 161 SFA H65 H65 H 0 1 N N N 47.919 49.300 49.965 5.630 2.376 3.890 H65 SFA 162 SFA H51 1H5 H 0 1 N N N 47.350 45.657 50.375 2.697 4.558 4.209 H51 SFA 163 SFA H52 2H5 H 0 1 N N N 46.133 45.906 51.515 2.146 3.920 2.636 H52 SFA 164 SFA H41 1H4 H 0 1 N N N 48.362 45.254 52.618 0.925 2.924 4.647 H41 SFA 165 SFA H42A 2H4 H 0 0 N N N 47.712 46.676 53.285 1.733 1.712 3.615 H42A SFA 166 SFA H31A 1H3 H 0 0 N N N 50.059 46.455 51.285 2.871 2.946 6.174 H31A SFA 167 SFA H32 2H3 H 0 1 N N N 50.104 47.112 52.852 2.258 1.283 6.000 H32 SFA 168 SFA H2 H2 H 0 1 N N N 48.768 49.140 52.191 4.716 1.334 5.835 H2 SFA 169 # # 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 SFA O77 C41 DOUB N N 1 SFA C41 C40 SING N N 2 SFA C41 N42 SING N N 3 SFA C40 C43 SING N N 4 SFA C40 C39 SING N N 5 SFA C40 H40 SING N N 6 SFA C43 C44 SING N N 7 SFA C43 H431 SING N N 8 SFA C43 H432 SING N N 9 SFA C44 H441 SING N N 10 SFA C44 H442 SING N N 11 SFA C44 H443 SING N N 12 SFA C39 C38 SING N N 13 SFA C39 H391 SING N N 14 SFA C39 H392 SING N N 15 SFA N42 C37 SING N N 16 SFA N42 H42 SING N N 17 SFA C37 O76 SING N N 18 SFA C37 C38 SING N N 19 SFA C37 C36 SING N N 20 SFA O76 C33 SING N N 21 SFA C38 C45 SING N N 22 SFA C38 H38 SING N N 23 SFA C45 H451 SING N N 24 SFA C45 H452 SING N N 25 SFA C45 H453 SING N N 26 SFA C36 C46 SING N N 27 SFA C36 C35 SING N N 28 SFA C36 H36 SING N N 29 SFA C46 H461 SING N N 30 SFA C46 H462 SING N N 31 SFA C46 H463 SING N N 32 SFA C35 O75 SING N N 33 SFA C35 C34 SING N N 34 SFA C35 H35 SING N N 35 SFA O75 H75 SING N N 36 SFA C34 C47 SING N N 37 SFA C34 C33 SING N N 38 SFA C34 H34 SING N N 39 SFA C47 H471 SING N N 40 SFA C47 H472 SING N N 41 SFA C47 H473 SING N N 42 SFA C33 C32 SING N N 43 SFA C33 H33 SING N N 44 SFA C32 C31 SING N N 45 SFA C32 H321 SING N N 46 SFA C32 H322 SING N N 47 SFA C31 O74 SING N N 48 SFA C31 C30 SING N N 49 SFA C31 H31 SING N N 50 SFA O74 H74 SING N N 51 SFA C30 C48 SING N N 52 SFA C30 C29 SING N N 53 SFA C30 H30 SING N N 54 SFA C48 H481 SING N N 55 SFA C48 H482 SING N N 56 SFA C48 H483 SING N N 57 SFA C29 C28 SING N N 58 SFA C29 H291 SING N N 59 SFA C29 H292 SING N N 60 SFA C28 C27 SING N N 61 SFA C28 H281 SING N N 62 SFA C28 H282 SING N N 63 SFA C27 C26 DOUB N E 64 SFA C27 H27 SING N N 65 SFA C26 C25 SING N N 66 SFA C26 H26 SING N N 67 SFA C25 C24 DOUB N E 68 SFA C25 H25 SING N N 69 SFA C24 C49 SING N N 70 SFA C24 C23 SING N N 71 SFA C49 H491 SING N N 72 SFA C49 H492 SING N N 73 SFA C49 H493 SING N N 74 SFA C23 O65 SING N N 75 SFA C23 C22 SING N N 76 SFA C23 H23 SING N N 77 SFA O65 C1 SING N N 78 SFA C22 C21 SING N N 79 SFA C22 H221 SING N N 80 SFA C22 H222 SING N N 81 SFA C21 C20 DOUB N E 82 SFA C21 H21 SING N N 83 SFA C20 C19 SING N N 84 SFA C20 H20 SING N N 85 SFA C19 C18 DOUB N E 86 SFA C19 H19 SING N N 87 SFA C18 C17 SING N N 88 SFA C18 H18 SING N N 89 SFA C17 O73 SING N N 90 SFA C17 C16 SING N N 91 SFA C17 H17 SING N N 92 SFA O73 H73 SING N N 93 SFA C16 C50 SING N N 94 SFA C16 C15 SING N N 95 SFA C16 H16 SING N N 96 SFA C50 H501 SING N N 97 SFA C50 H502 SING N N 98 SFA C50 H503 SING N N 99 SFA C15 O72 SING N N 100 SFA C15 C14 SING N N 101 SFA C15 H15 SING N N 102 SFA O72 H72 SING N N 103 SFA C14 C51 SING N N 104 SFA C14 C13 SING N N 105 SFA C14 H14 SING N N 106 SFA C51 C52 SING N N 107 SFA C51 H511 SING N N 108 SFA C51 H512 SING N N 109 SFA C52 C53 SING N N 110 SFA C52 H521 SING N N 111 SFA C52 H522 SING N N 112 SFA C53 C54 SING N N 113 SFA C53 O71 DOUB N N 114 SFA C54 H541 SING N N 115 SFA C54 H542 SING N N 116 SFA C54 H543 SING N N 117 SFA C13 O70 DOUB N N 118 SFA C13 N12 SING N N 119 SFA N12 C11 SING N N 120 SFA N12 H12 SING N N 121 SFA C11 C55 SING N N 122 SFA C11 C10 SING N N 123 SFA C11 H11 SING N N 124 SFA C55 C56 SING N N 125 SFA C55 C57 SING N N 126 SFA C55 H55 SING N N 127 SFA C56 H561 SING N N 128 SFA C56 H562 SING N N 129 SFA C56 H563 SING N N 130 SFA C57 H571 SING N N 131 SFA C57 H572 SING N N 132 SFA C57 H573 SING N N 133 SFA C10 O69 DOUB N N 134 SFA C10 N9 SING N N 135 SFA N9 C8 SING N N 136 SFA N9 HN9 SING N N 137 SFA C8 C58 SING N N 138 SFA C8 C7 SING N N 139 SFA C8 H8 SING N N 140 SFA C58 C59 SING N N 141 SFA C58 H581 SING N N 142 SFA C58 H582 SING N N 143 SFA C59 C60 DOUB Y N 144 SFA C59 C64 SING Y N 145 SFA C60 C61 SING Y N 146 SFA C60 H60 SING N N 147 SFA C61 O68 SING N N 148 SFA C61 C62 DOUB Y N 149 SFA O68 H68 SING N N 150 SFA C62 C63 SING Y N 151 SFA C62 H62 SING N N 152 SFA C63 C64 DOUB Y N 153 SFA C63 H63 SING N N 154 SFA C64 H64 SING N N 155 SFA C7 O67 DOUB N N 156 SFA C7 N6 SING N N 157 SFA N6 N65 SING N N 158 SFA N6 C5 SING N N 159 SFA N65 C2 SING N N 160 SFA N65 H65 SING N N 161 SFA C5 C4 SING N N 162 SFA C5 H51 SING N N 163 SFA C5 H52 SING N N 164 SFA C4 C3 SING N N 165 SFA C4 H41 SING N N 166 SFA C4 H42A SING N N 167 SFA C3 C2 SING N N 168 SFA C3 H31A SING N N 169 SFA C3 H32 SING N N 170 SFA C2 C1 SING N N 171 SFA C2 H2 SING N N 172 SFA C1 O66 DOUB N N 173 # # 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 SFA SMILES ACDLabs 10.04 "O=C3N5NC(C(=O)OC(C(=C\C=C\CCC(C)C(O)CC2OC1(NC(=O)C(CC1C)CC)C(C)C(O)C2C)\C)CC=CC=CC(O)C(C)C(O)C(C(=O)NC(C(=O)NC3Cc4cccc(O)c4)C(C)C)CCC(=O)C)CCC5" SFA SMILES_CANONICAL CACTVS 3.341 "CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC\C=C\C=C(/C)[C@@H]3C\C=C\C=C\[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc4cccc(O)c4)C(=O)N5CCC[C@H](N5)C(=O)O3)[C@H](C)[C@H](O)[C@@H]2C" SFA SMILES CACTVS 3.341 "CC[CH]1C[CH](C)[C]2(NC1=O)O[CH](C[CH](O)[CH](C)CCC=CC=C(C)[CH]3CC=CC=C[CH](O)[CH](C)[CH](O)[CH](CCC(C)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](Cc4cccc(O)c4)C(=O)N5CCC[CH](N5)C(=O)O3)[CH](C)[CH](O)[CH]2C" SFA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H]1C[C@@H]([C@@]2([C@H]([C@H]([C@H]([C@@H](O2)C[C@@H]([C@@H](C)CC\C=C\C=C(/C)\[C@@H]3C\C=C\C=C\[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)O3)Cc5cccc(c5)O)C(C)C)CCC(=O)C)O)C)O)O)C)O)C)NC1=O)C" SFA SMILES "OpenEye OEToolkits" 1.5.0 "CCC1CC(C2(C(C(C(C(O2)CC(C(C)CCC=CC=C(C)C3CC=CC=CC(C(C(C(C(=O)NC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)O3)Cc5cccc(c5)O)C(C)C)CCC(=O)C)O)C)O)O)C)O)C)NC1=O)C" SFA InChI InChI 1.03 "InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13+,25-16+,36-21+/t35-,37-,39-,40-,41-,43-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54+,60+/m0/s1" SFA InChIKey InChI 1.03 ONJZYZYZIKTIEG-CFBQITSMSA-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 SFA "SYSTEMATIC NAME" ACDLabs 10.04 "(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(1E,3E,7S,8S)-9-[(2S,3R,4S,5S,6R,9S,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-2-yl]-8-hydroxy-1,7-dimethylnona-1,3-dien-1-yl}-10,12-dihydroxy-3-(3-hydroxybenzyl)-11-methyl-6-(1-methylethyl)-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone" SFA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-[(2E,4E,8S,9S)-10-[(3S,5S,6R,8S,9R,10S,11S)-3-ethyl-10-hydroxy-5,9,11-trimethyl-2-oxo-7-oxa-1-azaspiro[5.5]undecan-8-yl]-9-hydroxy-8-methyl-deca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SFA "Create component" 2005-02-03 RCSB SFA "Modify descriptor" 2011-06-04 RCSB SFA "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SFA _pdbx_chem_comp_synonyms.name "(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(1E,3E,7S,8S)-9-[(2S,3R,4S,5S,6R,9S,11S)-9-ETHYL-4-HYDROXY-3,5,11-TRIMETHYL-8-OXO-1-OXA-7-AZASPIRO[5.5]UNDEC-2-YL]-8-HYDROXY-1,7-DIMETHYLNONA-1,3-DIENYL}-10,12-DIHYDROXY-3-(3-HYDROXYBENZYL)-6-ISOPROPYL-11-METHYL-9-(3-OXOBUTYL)-19-OXA-1,4,7,25-TETRAAZABICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRONE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##