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- ChemComp-13T: 13-DEOXYTEDANOLIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: 13T
NameName: 13-deoxytedanolide

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Chemical information

Composition
Formula: C32H50O10 / Number of atoms: 92 / Formula weight: 594.733 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAD / Three letter code: 13T / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentMar 1, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / KEGG_Ligand / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=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
CACTVS 3.341CO[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
OpenEye OEToolkits 1.5.0CC=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

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SMILES CANONICAL

CACTVS 3.341CO[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
OpenEye OEToolkits 1.5.0C\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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03YTOSLGBJMGPGPA-AYJAMTIUSA-N

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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)
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

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PDB entries

Showing all 1 items

PDB-2otj:
13-deoxytedanolide bound to the large subunit of Haloarcula marismortui

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