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- ChemComp-FP0: (3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate -

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Basic information

EntryDatabase: PDB chemical components / ID: FP0
NameName: (3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate
Synonyms: 15-decalonectrin

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Chemical information

Composition
Formula: C17H24O5 / Number of atoms: 46 / Formula weight: 308.369 / Formal charge: 0
Others

3fp0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FP0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FP0
History
Create componentJan 5, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / CompTox / Nikkaji / PubChem / SureChEMBL / 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=C(OC3CC2(C4(C(OC3C21OC1)C=C(C)CC4)CO)C)C
CACTVS 3.341CC(=O)O[CH]1C[C]2(C)[C]3(CO)CCC(=C[CH]3O[CH]1[C]24CO4)C
OpenEye OEToolkits 1.5.0CC1=CC2C(CC1)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO

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SMILES CANONICAL

CACTVS 3.341CC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CO)CCC(=C[C@H]3O[C@H]1[C@@]24CO4)C
OpenEye OEToolkits 1.5.0CC1=C[C@@H]2[C@](CC1)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO

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InChI

InChI 1.03InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3/t12-,13-,14-,15-,16-,17+/m1/s1

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InChIKey

InChI 1.03DFPPNUOWRKIOKO-KWRZAIAESA-N

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PDB entries

Showing all 1 items

PDB-3fp0:
Structural and Functional Characterization of TRI3 Trichothecene 15-O-acetyltransferase from Fusarium sporotrichioides

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