data_13T
# 
_chem_comp.id                                    13T 
_chem_comp.name                                  13-DEOXYTEDANOLIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C32 H50 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        594.733 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     13T 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
13T O1   O1   O 0 1 N N N 85.393 82.400 61.468 -3.282 -1.508 6.373  O1   13T 1  
13T O2   O2   O 0 1 N N N 86.593 80.342 61.217 -4.030 -3.543 5.598  O2   13T 2  
13T O3   O3   O 0 1 N N N 88.713 81.606 60.268 -3.276 -4.762 7.818  O3   13T 3  
13T O4   O4   O 0 1 N N N 88.177 82.404 63.167 -4.856 -2.462 8.861  O4   13T 4  
13T O5   O5   O 0 1 N N N 88.559 85.838 60.609 -3.150 -5.630 10.624 O5   13T 5  
13T O6   O6   O 0 1 N N N 90.720 85.758 57.126 -6.255 -6.744 10.399 O6   13T 6  
13T O7   O7   O 0 1 N N N 84.196 85.437 56.277 -9.194 -1.549 8.726  O7   13T 7  
13T O9   O9   O 0 1 N N N 82.635 82.898 59.706 -5.020 0.589  7.883  O9   13T 8  
13T O10  O10  O 0 1 N N N 80.899 83.723 62.655 -3.258 2.696  6.477  O10  13T 9  
13T C1   C1   C 0 1 N N N 86.492 81.629 61.184 -3.484 -2.853 6.450  C1   13T 10 
13T C2   C2   C 0 1 N N R 87.702 82.495 60.768 -2.918 -3.391 7.755  C2   13T 11 
13T C3   C3   C 0 1 N N S 88.230 83.248 61.977 -3.444 -2.626 8.984  C3   13T 12 
13T C4   C4   C 0 1 N N S 89.626 83.944 61.692 -3.113 -3.218 10.373 C4   13T 13 
13T C5   C5   C 0 1 N N N 89.468 84.960 60.571 -3.783 -4.572 10.663 C5   13T 14 
13T C6   C6   C 0 1 N N R 90.461 84.925 59.418 -5.274 -4.565 11.025 C6   13T 15 
13T C7   C7   C 0 1 N N R 89.775 85.643 58.211 -6.058 -5.394 9.977  C7   13T 16 
13T C8   C8   C 0 1 N N N 88.609 84.777 57.694 -7.389 -4.768 9.574  C8   13T 17 
13T C9   C9   C 0 1 N N N 87.578 85.340 56.938 -7.539 -4.299 8.317  C9   13T 18 
13T C10  C10  C 0 1 N N S 86.440 84.500 56.263 -8.750 -3.661 7.693  C10  13T 19 
13T C11  C11  C 0 1 N N N 85.072 84.787 56.915 -8.609 -2.144 7.817  C11  13T 20 
13T C12  C12  C 0 1 N N N 84.803 84.368 58.362 -7.676 -1.414 6.855  C12  13T 21 
13T C13  C13  C 0 1 N N N 83.954 85.440 59.120 -7.713 0.105  7.052  C13  13T 22 
13T C14  C14  C 0 1 N N R 83.515 85.030 60.561 -6.695 0.835  6.160  C14  13T 23 
13T C15  C15  C 0 1 N N N 83.021 83.570 60.669 -5.265 0.673  6.679  C15  13T 24 
13T C16  C16  C 0 1 N N R 83.091 82.934 62.019 -4.151 0.632  5.632  C16  13T 25 
13T C17  C17  C 0 1 N N S 81.687 82.531 62.524 -2.909 1.357  6.145  C17  13T 26 
13T C18  C18  C 0 1 N N R 81.652 81.883 63.936 -1.797 1.366  5.111  C18  13T 27 
13T C19  C19  C 0 1 N N R 81.817 80.349 64.153 -0.904 0.184  5.033  C19  13T 28 
13T C20  C20  C 0 1 N N S 82.359 79.803 65.480 -0.126 -0.083 3.800  C20  13T 29 
13T C21  C21  C 0 1 N N N 83.552 80.675 65.915 -0.758 -1.185 2.958  C21  13T 30 
13T C22  C22  C 0 1 N N N 84.798 80.323 66.327 -0.649 -1.280 1.624  C22  13T 31 
13T C23  C23  C 0 1 N N N 85.357 78.920 66.491 0.112  -0.311 0.782  C23  13T 32 
13T C24  C24  C 0 1 N N N 90.201 84.696 62.922 -1.604 -3.310 10.601 C24  13T 33 
13T C25  C25  C 0 1 N N N 91.769 85.648 59.852 -5.403 -5.043 12.472 C25  13T 34 
13T C26  C26  C 0 1 N N N 88.622 83.260 57.978 -8.461 -4.697 10.628 C26  13T 35 
13T C27  C27  C 0 1 N N N 86.337 84.733 54.716 -8.952 -4.124 6.252  C27  13T 36 
13T C28  C28  C 0 1 N N N 82.450 85.966 61.161 -7.006 2.329  6.099  C28  13T 37 
13T C29  C29  C 0 1 N N N 84.134 81.789 61.936 -3.866 -0.823 5.250  C29  13T 38 
13T C30  C30  C 0 1 N N N 81.900 82.920 65.054 -1.976 2.306  4.000  C30  13T 39 
13T C31  C31  C 0 1 N N N 82.760 78.319 65.353 1.335  -0.480 4.109  C31  13T 40 
13T C32  C32  C 0 1 N N N 88.855 81.110 63.047 -5.362 -1.586 9.857  C32  13T 41 
13T O11  O11  O 0 1 N N N 80.535 80.985 64.180 -0.512 1.383  5.714  O11  13T 42 
13T HO3  HO3  H 0 1 N N N 88.539 81.410 59.355 -3.550 -5.024 6.924  HO3  13T 43 
13T HO6  HO6  H 0 1 N N N 90.252 85.783 56.299 -6.799 -7.167 9.718  HO6  13T 44 
13T HO10 HO10 H 0 0 N N N 80.725 83.889 63.574 -4.225 2.717  6.568  HO10 13T 45 
13T H2   H2   H 0 1 N N N 87.414 83.228 60.000 -1.825 -3.335 7.706  H2   13T 46 
13T H3   H3   H 0 1 N N N 87.565 84.098 62.192 -3.024 -1.613 8.945  H3   13T 47 
13T H4   H4   H 0 1 N N N 90.322 83.135 61.425 -3.507 -2.533 11.137 H4   13T 48 
13T H6   H6   H 0 1 N N N 90.733 83.898 59.132 -5.611 -3.524 10.994 H6   13T 49 
13T H7   H7   H 0 1 N N N 89.421 86.631 58.541 -5.442 -5.483 9.076  H7   13T 50 
13T H9   H9   H 0 1 N N N 87.564 86.413 56.812 -6.683 -4.382 7.646  H9   13T 51 
13T H10  H10  H 0 1 N N N 86.714 83.447 56.424 -9.663 -3.939 8.230  H10  13T 52 
13T H121 1H12 H 0 0 N N N 84.252 83.416 58.359 -6.663 -1.795 7.007  H121 13T 53 
13T H122 2H12 H 0 0 N N N 85.769 84.263 58.878 -7.984 -1.640 5.829  H122 13T 54 
13T H131 1H13 H 0 0 N N N 84.563 86.352 59.202 -8.726 0.457  6.818  H131 13T 55 
13T H132 2H13 H 0 0 N N N 83.030 85.575 58.539 -7.540 0.350  8.108  H132 13T 56 
13T H14  H14  H 0 1 N N N 84.440 85.124 61.148 -6.749 0.418  5.147  H14  13T 57 
13T H16  H16  H 0 1 N N N 83.438 83.636 62.791 -4.505 1.168  4.743  H16  13T 58 
13T H17  H17  H 0 1 N N N 81.320 81.797 61.791 -2.560 0.870  7.059  H17  13T 59 
13T H19  H19  H 0 1 N N N 82.306 79.540 63.591 -1.090 -0.701 5.624  H19  13T 60 
13T H20  H20  H 0 1 N N N 81.573 79.849 66.248 -0.069 0.835  3.174  H20  13T 61 
13T H21  H21  H 0 1 N N N 83.368 81.739 65.888 -1.308 -1.950 3.501  H21  13T 62 
13T H22  H22  H 0 1 N N N 85.469 81.135 66.566 -1.134 -2.101 1.103  H22  13T 63 
13T H231 1H23 H 0 0 N N N 85.492 78.461 65.501 0.568  0.487  1.376  H231 13T 64 
13T H232 2H23 H 0 0 N N N 86.327 78.970 67.007 -0.557 0.150  0.049  H232 13T 65 
13T H233 3H23 H 0 0 N N N 84.657 78.313 67.084 0.908  -0.832 0.242  H233 13T 66 
13T H241 1H24 H 0 0 N N N 90.337 83.989 63.754 -1.060 -2.881 9.754  H241 13T 67 
13T H242 2H24 H 0 0 N N N 91.171 85.142 62.658 -1.317 -2.765 11.505 H242 13T 68 
13T H243 3H24 H 0 0 N N N 89.502 85.489 63.226 -1.295 -4.353 10.715 H243 13T 69 
13T H251 1H25 H 0 0 N N N 92.404 85.819 58.970 -4.416 -5.156 12.929 H251 13T 70 
13T H252 2H25 H 0 0 N N N 91.518 86.614 60.315 -5.977 -4.324 13.064 H252 13T 71 
13T H253 3H25 H 0 0 N N N 92.310 85.023 60.578 -5.915 -6.009 12.513 H253 13T 72 
13T H261 1H26 H 0 0 N N N 88.625 82.708 57.026 -9.212 -5.455 10.426 H261 13T 73 
13T H262 2H26 H 0 0 N N N 89.523 83.003 58.554 -8.918 -3.711 10.608 H262 13T 74 
13T H263 3H26 H 0 0 N N N 87.727 82.988 58.556 -8.016 -4.869 11.604 H263 13T 75 
13T H271 1H27 H 0 0 N N N 86.313 85.813 54.508 -9.798 -3.601 5.796  H271 13T 76 
13T H272 2H27 H 0 0 N N N 87.209 84.283 54.219 -8.059 -3.920 5.654  H272 13T 77 
13T H273 3H27 H 0 0 N N N 85.417 84.266 54.336 -9.152 -5.199 6.218  H273 13T 78 
13T H281 1H28 H 0 0 N N N 82.705 86.189 62.208 -7.872 2.515  5.458  H281 13T 79 
13T H282 2H28 H 0 0 N N N 82.418 86.902 60.584 -7.227 2.716  7.098  H282 13T 80 
13T H283 3H28 H 0 0 N N N 81.466 85.475 61.120 -6.153 2.883  5.696  H283 13T 81 
13T H291 1H29 H 0 0 N N N 83.798 81.013 61.232 -4.795 -1.315 4.937  H291 13T 82 
13T H292 2H29 H 0 0 N N N 84.269 81.305 62.914 -3.149 -0.862 4.422  H292 13T 83 
13T H301 1H30 H 0 0 N N N 81.959 82.406 66.025 -1.021 2.763  3.725  H301 13T 84 
13T H302 2H30 H 0 0 N N N 82.845 83.448 64.861 -2.377 1.792  3.121  H302 13T 85 
13T H303 3H30 H 0 0 N N N 81.072 83.644 65.072 -2.671 3.104  4.279  H303 13T 86 
13T H311 1H31 H 0 0 N N N 82.855 78.054 64.290 1.539  -0.534 5.184  H311 13T 87 
13T H312 2H31 H 0 0 N N N 83.723 78.155 65.859 2.020  0.257  3.676  H312 13T 88 
13T H313 3H31 H 0 0 N N N 81.988 77.690 65.819 1.573  -1.457 3.672  H313 13T 89 
13T H321 1H32 H 0 0 N N N 89.025 80.882 61.984 -6.302 -1.147 9.513  H321 13T 90 
13T H322 2H32 H 0 0 N N N 89.821 81.152 63.572 -4.631 -0.798 10.056 H322 13T 91 
13T H323 3H32 H 0 0 N N N 88.228 80.325 63.495 -5.542 -2.154 10.772 H323 13T 92 
# 
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 
13T O1  C1   SING N N 1  
13T O1  C29  SING N N 2  
13T O2  C1   DOUB N N 3  
13T O3  C2   SING N N 4  
13T O3  HO3  SING N N 5  
13T O4  C3   SING N N 6  
13T O4  C32  SING N N 7  
13T O5  C5   DOUB N N 8  
13T O6  C7   SING N N 9  
13T O6  HO6  SING N N 10 
13T O7  C11  DOUB N N 11 
13T O9  C15  DOUB N N 12 
13T O10 C17  SING N N 13 
13T O10 HO10 SING N N 14 
13T C1  C2   SING N N 15 
13T C2  C3   SING N N 16 
13T C2  H2   SING N N 17 
13T C3  C4   SING N N 18 
13T C3  H3   SING N N 19 
13T C4  C5   SING N N 20 
13T C4  C24  SING N N 21 
13T C4  H4   SING N N 22 
13T C5  C6   SING N N 23 
13T C6  C7   SING N N 24 
13T C6  C25  SING N N 25 
13T C6  H6   SING N N 26 
13T C7  C8   SING N N 27 
13T C7  H7   SING N N 28 
13T C8  C9   DOUB N E 29 
13T C8  C26  SING N N 30 
13T C9  C10  SING N N 31 
13T C9  H9   SING N N 32 
13T C10 C27  SING N N 33 
13T C10 C11  SING N N 34 
13T C10 H10  SING N N 35 
13T C11 C12  SING N N 36 
13T C12 C13  SING N N 37 
13T C12 H121 SING N N 38 
13T C12 H122 SING N N 39 
13T C13 C14  SING N N 40 
13T C13 H131 SING N N 41 
13T C13 H132 SING N N 42 
13T C14 C15  SING N N 43 
13T C14 C28  SING N N 44 
13T C14 H14  SING N N 45 
13T C15 C16  SING N N 46 
13T C16 C29  SING N N 47 
13T C16 C17  SING N N 48 
13T C16 H16  SING N N 49 
13T C17 C18  SING N N 50 
13T C17 H17  SING N N 51 
13T C18 C19  SING N N 52 
13T C18 O11  SING N N 53 
13T C18 C30  SING N N 54 
13T C19 O11  SING N N 55 
13T C19 C20  SING N N 56 
13T C19 H19  SING N N 57 
13T C20 C31  SING N N 58 
13T C20 C21  SING N N 59 
13T C20 H20  SING N N 60 
13T C21 C22  DOUB N Z 61 
13T C21 H21  SING N N 62 
13T C22 C23  SING N N 63 
13T C22 H22  SING N N 64 
13T C23 H231 SING N N 65 
13T C23 H232 SING N N 66 
13T C23 H233 SING N N 67 
13T C24 H241 SING N N 68 
13T C24 H242 SING N N 69 
13T C24 H243 SING N N 70 
13T C25 H251 SING N N 71 
13T C25 H252 SING N N 72 
13T C25 H253 SING N N 73 
13T C26 H261 SING N N 74 
13T C26 H262 SING N N 75 
13T C26 H263 SING N N 76 
13T C27 H271 SING N N 77 
13T C27 H272 SING N N 78 
13T C27 H273 SING N N 79 
13T C28 H281 SING N N 80 
13T C28 H282 SING N N 81 
13T C28 H283 SING N N 82 
13T C29 H291 SING N N 83 
13T C29 H292 SING N N 84 
13T C30 H301 SING N N 85 
13T C30 H302 SING N N 86 
13T C30 H303 SING N N 87 
13T C31 H311 SING N N 88 
13T C31 H312 SING N N 89 
13T C31 H313 SING N N 90 
13T C32 H321 SING N N 91 
13T C32 H322 SING N N 92 
13T C32 H323 SING N N 93 
# 
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 
13T SMILES           ACDLabs              10.04 O=C1C(C)CCC(=O)C(C=C(C)C(O)C(C(=O)C(C)C(OC)C(O)C(=O)OCC1C(O)C2(OC2C(/C=C\C)C)C)C)C 
13T InChI            InChI                1.02b 
;InChI=1/C32H50O10/c1-10-11-17(3)30-32(8,42-30)29(38)22-15-41-31(39)27(37)28(40-9)21(7)26(36)20(6)24(34)19(5)14-18(4)23(33)13-12-16(2)25(22)35/h10-11,14,16-18,20-22,24,27-30,34,37-38H,12-13,15H2,1-9H3/b11-10-,19-14+/t16-,17+,18+,20-,21-,22+,24+,27-,28+,29+,30-,32-/m1/s1
;
13T InChIKey         InChI                1.02b YTOSLGBJMGPGPA-AYJAMTIUBA 
13T SMILES_CANONICAL CACTVS               3.341 CO[C@H]1[C@H](C)C(=O)[C@H](C)[C@@H](O)\C(=C\[C@H](C)C(=O)CC[C@@H](C)C(=O)[C@H](COC(=O)[C@@H]1O)[C@H](O)[C@@]2(C)O[C@@H]2[C@@H](C)\C=C/C)C 
13T SMILES           CACTVS               3.341 CO[CH]1[CH](C)C(=O)[CH](C)[CH](O)C(=C[CH](C)C(=O)CC[CH](C)C(=O)[CH](COC(=O)[CH]1O)[CH](O)[C]2(C)O[CH]2[CH](C)C=CC)C 
13T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C\C=C/[C@H](C)[C@@H]1[C@@](O1)(C)[C@H]([C@H]2COC(=O)[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H](/C(=C/[C@@H](C(=O)CC[C@H](C2=O)C)C)/C)O)C)C)OC)O)O 
13T SMILES           "OpenEye OEToolkits" 1.5.0 CC=CC(C)C1C(O1)(C)C(C2COC(=O)C(C(C(C(=O)C(C(C(=CC(C(=O)CCC(C2=O)C)C)C)O)C)C)OC)O)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 
13T "SYSTEMATIC NAME" ACDLabs              10.04 
"(3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy{(2R,3R)-2-methyl-3-[(1S,2Z)-1-methylbut-2-en-1-yl]oxiran-2-yl}methyl]-4-methoxy-5,7,9,11,15-pentamethyloxacyclooctadec-9-ene-2,6,12,16-tetrone (non-preferred name)" 
13T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone 
# 
