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-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
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-02-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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 InChI            InChI                1.02b 
;InChI=1/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/f/h61-63H
;
SFA InChIKey         InChI                1.02b ONJZYZYZIKTIEG-BGHPHAGIDM 
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 
# 
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
;
# 
