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 2011-06-04 _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 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" 13T InChI InChI 1.03 ;InChI=1S/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 1.03 YTOSLGBJMGPGPA-AYJAMTIUSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 13T "Create component" 2007-03-01 RCSB 13T "Modify descriptor" 2011-06-04 RCSB #