data_SFM
# 
_chem_comp.id                                    SFM 
_chem_comp.name                                  
(13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H56 N4 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "SANGLIFEHRIN A MACROCYCLE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-14 
_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                        740.883 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SFM 
_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        1NMK 
_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 
SFM C54  C54  C 0 1 N N N 27.838 5.634  32.702 -8.911 -0.661 -1.078 C54  SFM 1   
SFM C53  C53  C 0 1 N N N 27.501 6.441  33.960 -7.795 -1.506 -0.521 C53  SFM 2   
SFM O71  O71  O 0 1 N N N 27.155 7.598  33.739 -8.050 -2.481 0.144  O71  SFM 3   
SFM C52  C52  C 0 1 N N N 27.611 5.863  35.342 -6.360 -1.135 -0.794 C52  SFM 4   
SFM C51  C51  C 0 1 N N N 28.155 6.862  36.353 -5.434 -2.149 -0.120 C51  SFM 5   
SFM C14  C14  C 0 1 N N R 28.117 6.285  37.775 -3.977 -1.771 -0.397 C14  SFM 6   
SFM C13  C13  C 0 1 N N N 29.064 5.085  37.709 -3.669 -0.452 0.259  C13  SFM 7   
SFM O70  O70  O 0 1 N N N 28.583 3.980  37.625 -3.774 -0.327 1.461  O70  SFM 8   
SFM N12  N12  N 0 1 N N N 30.378 5.247  37.738 -3.274 0.598  -0.508 N12  SFM 9   
SFM C11  C11  C 0 1 N N S 31.217 4.064  37.724 -3.001 1.871  0.201  C11  SFM 10  
SFM C55  C55  C 0 1 N N N 32.331 4.137  36.635 -2.845 1.605  1.700  C55  SFM 11  
SFM C56  C56  C 0 1 N N N 31.720 3.929  35.223 -1.587 0.769  1.941  C56  SFM 12  
SFM C57  C57  C 0 1 N N N 33.310 2.978  36.828 -2.722 2.937  2.444  C57  SFM 13  
SFM C10  C10  C 0 1 N N N 31.846 4.115  39.109 -1.725 2.447  -0.349 C10  SFM 14  
SFM N9   N9   N 0 1 N N N 31.560 3.161  39.982 -0.827 3.041  0.487  N9   SFM 15  
SFM C8   C8   C 0 1 N N S 31.963 3.247  41.393 0.501  3.327  -0.135 C8   SFM 16  
SFM C58  C58  C 0 1 N N N 30.743 2.680  42.144 1.225  4.425  0.648  C58  SFM 17  
SFM C59  C59  C 0 1 Y N N 30.861 2.549  43.625 0.489  5.730  0.480  C59  SFM 18  
SFM C64  C64  C 0 1 Y N N 30.417 3.569  44.452 -0.513 6.077  1.368  C64  SFM 19  
SFM C63  C63  C 0 1 Y N N 30.533 3.492  45.827 -1.190 7.273  1.217  C63  SFM 20  
SFM C62  C62  C 0 1 Y N N 31.057 2.345  46.413 -0.867 8.124  0.178  C62  SFM 21  
SFM C61  C61  C 0 1 Y N N 31.466 1.307  45.581 0.137  7.778  -0.714 C61  SFM 22  
SFM O68  O68  O 0 1 N N N 31.970 0.166  46.117 0.457  8.614  -1.737 O68  SFM 23  
SFM C60  C60  C 0 1 Y N N 31.384 1.403  44.212 0.819  6.580  -0.557 C60  SFM 24  
SFM C7   C7   C 0 1 N N N 33.266 2.481  41.713 1.281  2.048  -0.068 C7   SFM 25  
SFM O67  O67  O 0 1 N N N 33.449 1.373  41.229 0.655  1.013  0.013  O67  SFM 26  
SFM N6   N6   N 0 1 N N N 34.188 3.090  42.523 2.614  1.965  -0.090 N6   SFM 27  
SFM C5   C5   C 0 1 N N N 35.309 2.348  43.122 3.475  3.057  -0.561 C5   SFM 28  
SFM C4   C4   C 0 1 N N N 35.283 2.246  44.661 4.380  2.511  -1.677 C4   SFM 29  
SFM C3   C3   C 0 1 N N N 34.937 3.591  45.281 5.047  1.219  -1.180 C3   SFM 30  
SFM C2   C2   C 0 1 N N S 33.710 4.244  44.623 3.951  0.245  -0.749 C2   SFM 31  
SFM N65  N65  N 0 1 N N N 33.865 4.308  43.146 3.198  0.810  0.375  N65  SFM 32  
SFM C1   C1   C 0 1 N N N 33.561 5.634  45.193 4.546  -1.076 -0.322 C1   SFM 33  
SFM O66  O66  O 0 1 N N N 34.012 6.609  44.621 5.738  -1.264 -0.380 O66  SFM 34  
SFM O65  O65  O 0 1 N N N 32.914 5.622  46.347 3.718  -2.038 0.125  O65  SFM 35  
SFM C23  C23  C 0 1 N N S 32.674 6.887  46.997 4.228  -3.318 0.572  C23  SFM 36  
SFM C22  C22  C 0 1 N N N 31.259 7.441  46.693 3.420  -4.457 -0.041 C22  SFM 37  
SFM C21  C21  C 0 1 N N N 31.063 7.856  45.247 2.070  -4.575 0.610  C21  SFM 38  
SFM C20  C20  C 0 1 N N N 29.940 7.614  44.615 1.007  -4.884 -0.131 C20  SFM 39  
SFM C19  C19  C 0 1 N N N 29.782 7.977  43.357 -0.314 -5.003 0.510  C19  SFM 40  
SFM C18  C18  C 0 1 N N N 28.644 7.725  42.749 -1.384 -5.211 -0.252 C18  SFM 41  
SFM C17  C17  C 0 1 N N S 28.504 8.146  41.268 -2.744 -5.339 0.377  C17  SFM 42  
SFM O73  O73  O 0 1 N N N 27.451 9.086  41.055 -3.301 -6.612 0.044  O73  SFM 43  
SFM C16  C16  C 0 1 N N S 28.359 6.906  40.360 -3.662 -4.233 -0.139 C16  SFM 44  
SFM C50  C50  C 0 1 N N N 29.497 5.962  40.765 -3.838 -4.389 -1.651 C50  SFM 45  
SFM C15  C15  C 0 1 N N R 28.566 7.350  38.860 -3.057 -2.861 0.161  C15  SFM 46  
SFM O72  O72  O 0 1 N N N 29.942 7.694  38.631 -1.771 -2.760 -0.453 O72  SFM 47  
SFM C24  C24  C 0 1 N N N 32.810 6.606  48.468 5.670  -3.448 0.155  C24  SFM 48  
SFM C49  C49  C 0 1 N N N 32.361 5.238  48.929 6.013  -3.833 -1.261 C49  SFM 49  
SFM C25  C25  C 0 1 N N N 33.232 7.477  49.304 6.625  -3.228 1.024  C25  SFM 50  
SFM C26  C26  C 0 1 N N N 33.295 7.077  50.750 8.066  -3.255 0.583  C26  SFM 51  
SFM O78  O78  O 0 1 N N N 33.850 8.139  51.444 8.658  -1.974 0.811  O78  SFM 52  
SFM O69  O69  O 0 1 N N N 32.629 5.019  39.413 -1.494 2.381  -1.537 O69  SFM 53  
SFM H541 1H54 H 0 0 N N N 28.610 6.163  32.095 -8.846 -0.644 -2.166 H541 SFM 54  
SFM H542 2H54 H 0 0 N N N 28.152 4.583  32.903 -9.871 -1.083 -0.778 H542 SFM 55  
SFM H543 3H54 H 0 0 N N N 26.985 5.656  31.985 -8.825 0.355  -0.693 H543 SFM 56  
SFM H521 1H52 H 0 0 N N N 28.217 4.927  35.338 -6.161 -0.140 -0.396 H521 SFM 57  
SFM H522 2H52 H 0 0 N N N 26.635 5.443  35.679 -6.182 -1.139 -1.869 H522 SFM 58  
SFM H511 1H51 H 0 0 N N N 27.622 7.840  36.292 -5.633 -3.144 -0.517 H511 SFM 59  
SFM H512 2H51 H 0 0 N N N 29.178 7.209  36.078 -5.612 -2.145 0.956  H512 SFM 60  
SFM H14  H14  H 0 1 N N N 27.089 5.993  38.091 -3.824 -1.685 -1.473 H14  SFM 61  
SFM H12  H12  H 0 1 N N N 30.718 6.208  37.769 -3.176 0.519  -1.469 H12  SFM 62  
SFM H11  H11  H 0 1 N N N 30.647 3.134  37.494 -3.822 2.569  0.035  H11  SFM 63  
SFM H55  H55  H 0 1 N N N 32.827 5.132  36.725 -3.717 1.064  2.066  H55  SFM 64  
SFM H561 1H56 H 0 0 N N N 30.892 4.647  35.019 -1.536 0.485  2.992  H561 SFM 65  
SFM H562 2H56 H 0 0 N N N 32.516 3.981  34.444 -1.624 -0.129 1.323  H562 SFM 66  
SFM H563 3H56 H 0 0 N N N 31.137 2.981  35.158 -0.706 1.354  1.679  H563 SFM 67  
SFM H571 1H57 H 0 0 N N N 32.795 1.989  36.839 -2.500 3.732  1.732  H571 SFM 68  
SFM H572 2H57 H 0 0 N N N 34.106 3.030  36.049 -3.661 3.156  2.953  H572 SFM 69  
SFM H573 3H57 H 0 0 N N N 33.731 2.950  37.860 -1.919 2.870  3.177  H573 SFM 70  
SFM HN9  HN9  H 0 1 N N N 31.043 2.380  39.578 -1.034 3.260  1.409  HN9  SFM 71  
SFM H8   H8   H 0 1 N N N 32.215 4.291  41.693 0.371  3.632  -1.173 H8   SFM 72  
SFM H581 1H58 H 0 0 N N N 30.461 1.695  41.705 1.255  4.159  1.704  H581 SFM 73  
SFM H582 2H58 H 0 0 N N N 29.839 3.284  41.895 2.242  4.531  0.270  H582 SFM 74  
SFM H64  H64  H 0 1 N N N 29.959 4.467  44.004 -0.766 5.413  2.181  H64  SFM 75  
SFM H63  H63  H 0 1 N N N 30.209 4.341  46.453 -1.971 7.542  1.912  H63  SFM 76  
SFM H62  H62  H 0 1 N N N 31.146 2.261  47.509 -1.397 9.058  0.059  H62  SFM 77  
SFM H68  H68  H 0 1 N N N 32.249 -0.542 45.549 1.146  9.207  -1.409 H68  SFM 78  
SFM H60  H60  H 0 1 N N N 31.736 0.565  43.588 1.601  6.308  -1.250 H60  SFM 79  
SFM H51  1H5  H 0 1 N N N 36.279 2.780  42.783 4.087  3.423  0.263  H51  SFM 80  
SFM H52  2H5  H 0 1 N N N 35.379 1.331  42.672 2.859  3.867  -0.951 H52  SFM 81  
SFM H41  1H4  H 0 1 N N N 36.239 1.838  45.065 5.146  3.248  -1.921 H41  SFM 82  
SFM H42  2H4  H 0 1 N N N 34.596 1.440  45.011 3.782  2.297  -2.563 H42  SFM 83  
SFM H31  1H3  H 0 1 N N N 35.815 4.278  45.264 5.693  1.443  -0.331 H31  SFM 84  
SFM H32  2H3  H 0 1 N N N 34.801 3.501  46.384 5.635  0.777  -1.984 H32  SFM 85  
SFM H2   H2   H 0 1 N N N 32.801 3.634  44.836 3.275  0.074  -1.588 H2   SFM 86  
SFM H65  H65  H 0 1 N N N 33.027 4.707  42.723 2.447  0.165  0.574  H65  SFM 87  
SFM H23  H23  H 0 1 N N N 33.392 7.660  46.635 4.160  -3.372 1.659  H23  SFM 88  
SFM H221 1H22 H 0 0 N N N 31.010 8.283  47.381 3.964  -5.393 0.092  H221 SFM 89  
SFM H222 2H22 H 0 0 N N N 30.476 6.710  47.002 3.289  -4.270 -1.107 H222 SFM 90  
SFM H21  H21  H 0 1 N N N 31.795 8.375  44.605 1.942  -4.421 1.670  H21  SFM 91  
SFM H20  H20  H 0 1 N N N 29.121 7.101  45.146 1.113  -5.046 -1.191 H20  SFM 92  
SFM H19  H19  H 0 1 N N N 30.597 8.488  42.817 -0.405 -4.928 1.580  H19  SFM 93  
SFM H18  H18  H 0 1 N N N 27.904 7.226  43.397 -1.264 -5.289 -1.322 H18  SFM 94  
SFM H17  H17  H 0 1 N N N 29.445 8.675  40.988 -2.652 -5.256 1.460  H17  SFM 95  
SFM H73  H73  H 0 1 N N N 27.365 9.345  40.145 -2.693 -7.281 0.387  H73  SFM 96  
SFM H16  H16  H 0 1 N N N 27.360 6.422  40.461 -4.634 -4.314 0.347  H16  SFM 97  
SFM H501 1H50 H 0 0 N N N 29.512 5.720  41.853 -2.868 -4.304 -2.141 H501 SFM 98  
SFM H502 2H50 H 0 0 N N N 29.392 5.066  40.109 -4.269 -5.367 -1.868 H502 SFM 99  
SFM H503 3H50 H 0 0 N N N 30.507 6.433  40.721 -4.503 -3.609 -2.022 H503 SFM 100 
SFM H15  H15  H 0 1 N N N 27.895 8.231  38.728 -2.957 -2.736 1.239  H15  SFM 101 
SFM H72  H72  H 0 1 N N N 30.211 8.332  39.281 -1.456 -1.859 -0.297 H72  SFM 102 
SFM H491 1H49 H 0 0 N N N 32.890 4.450  48.344 5.097  -3.930 -1.843 H491 SFM 103 
SFM H492 2H49 H 0 0 N N N 32.462 5.030  50.020 6.645  -3.062 -1.703 H492 SFM 104 
SFM H493 3H49 H 0 0 N N N 31.309 5.057  48.606 6.546  -4.783 -1.260 H493 SFM 105 
SFM H25  H25  H 0 1 N N N 33.504 8.441  48.842 6.380  -3.027 2.057  H25  SFM 106 
SFM H261 1H26 H 0 0 N N N 33.837 6.117  50.914 8.606  -4.011 1.152  H261 SFM 107 
SFM H262 2H26 H 0 0 N N N 32.308 6.756  51.158 8.116  -3.495 -0.479 H262 SFM 108 
SFM H78  H78  H 0 1 N N N 33.890 7.886  52.359 9.577  -2.034 0.515  H78  SFM 109 
# 
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 
SFM C54 C53  SING N N 1   
SFM C54 H541 SING N N 2   
SFM C54 H542 SING N N 3   
SFM C54 H543 SING N N 4   
SFM C53 O71  DOUB N N 5   
SFM C53 C52  SING N N 6   
SFM C52 C51  SING N N 7   
SFM C52 H521 SING N N 8   
SFM C52 H522 SING N N 9   
SFM C51 C14  SING N N 10  
SFM C51 H511 SING N N 11  
SFM C51 H512 SING N N 12  
SFM C14 C13  SING N N 13  
SFM C14 C15  SING N N 14  
SFM C14 H14  SING N N 15  
SFM C13 O70  DOUB N N 16  
SFM C13 N12  SING N N 17  
SFM N12 C11  SING N N 18  
SFM N12 H12  SING N N 19  
SFM C11 C55  SING N N 20  
SFM C11 C10  SING N N 21  
SFM C11 H11  SING N N 22  
SFM C55 C56  SING N N 23  
SFM C55 C57  SING N N 24  
SFM C55 H55  SING N N 25  
SFM C56 H561 SING N N 26  
SFM C56 H562 SING N N 27  
SFM C56 H563 SING N N 28  
SFM C57 H571 SING N N 29  
SFM C57 H572 SING N N 30  
SFM C57 H573 SING N N 31  
SFM C10 N9   SING N N 32  
SFM C10 O69  DOUB N N 33  
SFM N9  C8   SING N N 34  
SFM N9  HN9  SING N N 35  
SFM C8  C58  SING N N 36  
SFM C8  C7   SING N N 37  
SFM C8  H8   SING N N 38  
SFM C58 C59  SING N N 39  
SFM C58 H581 SING N N 40  
SFM C58 H582 SING N N 41  
SFM C59 C64  DOUB Y N 42  
SFM C59 C60  SING Y N 43  
SFM C64 C63  SING Y N 44  
SFM C64 H64  SING N N 45  
SFM C63 C62  DOUB Y N 46  
SFM C63 H63  SING N N 47  
SFM C62 C61  SING Y N 48  
SFM C62 H62  SING N N 49  
SFM C61 O68  SING N N 50  
SFM C61 C60  DOUB Y N 51  
SFM O68 H68  SING N N 52  
SFM C60 H60  SING N N 53  
SFM C7  O67  DOUB N N 54  
SFM C7  N6   SING N N 55  
SFM N6  C5   SING N N 56  
SFM N6  N65  SING N N 57  
SFM C5  C4   SING N N 58  
SFM C5  H51  SING N N 59  
SFM C5  H52  SING N N 60  
SFM C4  C3   SING N N 61  
SFM C4  H41  SING N N 62  
SFM C4  H42  SING N N 63  
SFM C3  C2   SING N N 64  
SFM C3  H31  SING N N 65  
SFM C3  H32  SING N N 66  
SFM C2  N65  SING N N 67  
SFM C2  C1   SING N N 68  
SFM C2  H2   SING N N 69  
SFM N65 H65  SING N N 70  
SFM C1  O66  DOUB N N 71  
SFM C1  O65  SING N N 72  
SFM O65 C23  SING N N 73  
SFM C23 C22  SING N N 74  
SFM C23 C24  SING N N 75  
SFM C23 H23  SING N N 76  
SFM C22 C21  SING N N 77  
SFM C22 H221 SING N N 78  
SFM C22 H222 SING N N 79  
SFM C21 C20  DOUB N E 80  
SFM C21 H21  SING N N 81  
SFM C20 C19  SING N N 82  
SFM C20 H20  SING N N 83  
SFM C19 C18  DOUB N E 84  
SFM C19 H19  SING N N 85  
SFM C18 C17  SING N N 86  
SFM C18 H18  SING N N 87  
SFM C17 O73  SING N N 88  
SFM C17 C16  SING N N 89  
SFM C17 H17  SING N N 90  
SFM O73 H73  SING N N 91  
SFM C16 C50  SING N N 92  
SFM C16 C15  SING N N 93  
SFM C16 H16  SING N N 94  
SFM C50 H501 SING N N 95  
SFM C50 H502 SING N N 96  
SFM C50 H503 SING N N 97  
SFM C15 O72  SING N N 98  
SFM C15 H15  SING N N 99  
SFM O72 H72  SING N N 100 
SFM C24 C49  SING N N 101 
SFM C24 C25  DOUB N E 102 
SFM C49 H491 SING N N 103 
SFM C49 H492 SING N N 104 
SFM C49 H493 SING N N 105 
SFM C25 C26  SING N N 106 
SFM C25 H25  SING N N 107 
SFM C26 O78  SING N N 108 
SFM C26 H261 SING N N 109 
SFM C26 H262 SING N N 110 
SFM O78 H78  SING N N 111 
# 
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 
SFM SMILES           ACDLabs              10.04 O=C1N3NC(C(=O)OC(/C(=C/CO)C)CC=CC=CC(O)C(C)C(O)C(C(=O)NC(C(=O)NC1Cc2cccc(O)c2)C(C)C)CCC(=O)C)CCC3 
SFM InChI            InChI                1.02b 
;InChI=1/C39H56N4O10/c1-23(2)34-37(50)40-31(22-27-11-9-12-28(46)21-27)38(51)43-19-10-13-30(42-43)39(52)53-33(24(3)18-20-44)15-8-6-7-14-32(47)26(5)35(48)29(36(49)41-34)17-16-25(4)45/h6-9,11-12,14,18,21,23,26,29-35,42,44,46-48H,10,13,15-17,19-20,22H2,1-5H3,(H,40,50)(H,41,49)/b8-6+,14-7+,24-18+/t26-,29+,30-,31-,32-,33-,34-,35+/m0/s1/f/h40-41H
;
SFM InChIKey         InChI                1.02b WZVMDDRRINUPRQ-FIPZQRRSDO 
SFM SMILES_CANONICAL CACTVS               3.341 CC(C)[C@@H]1NC(=O)[C@H](CCC(C)=O)[C@H](O)[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc3cccc(O)c3)NC1=O)\C(C)=C\CO 
SFM SMILES           CACTVS               3.341 CC(C)[CH]1NC(=O)[CH](CCC(C)=O)[CH](O)[CH](C)[CH](O)C=CC=CC[CH](OC(=O)[CH]2CCCN(N2)C(=O)[CH](Cc3cccc(O)c3)NC1=O)C(C)=CCO 
SFM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1[C@H](\C=C\C=C\C[C@H](OC(=O)[C@@H]2CCCN(N2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([C@@H]1O)CCC(=O)C)C(C)C)Cc3cccc(c3)O)/C(=C/CO)/C)O 
SFM SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C=CC=CCC(OC(=O)C2CCCN(N2)C(=O)C(NC(=O)C(NC(=O)C(C1O)CCC(=O)C)C(C)C)Cc3cccc(c3)O)C(=CCO)C)O 
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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 
SFM "SYSTEMATIC NAME" ACDLabs              10.04 
(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-10,12-dihydroxy-3-(3-hydroxybenzyl)-18-[(1E)-3-hydroxy-1-methylprop-1-en-1-yl]-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 
SFM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-10,12-dihydroxy-18-[(E)-4-hydroxybut-2-en-2-yl]-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         
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