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- ChemComp-XXT: [(3aS,5R,5aS,6S,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: XXT
NameName: [(3aS,5R,5aS,6S,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
Synonyms: Britannin

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Chemical information

Composition
Formula: C19H26O7 / Number of atoms: 52 / Formula weight: 366.406 / Formal charge: 0
Others

5git

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XXT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GIT
History
Create componentJun 28, 2016
Initial releaseJun 28, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH]1C[CH]2OC(=O)C(=C)[CH]2[CH](OC(C)=O)[C]3(C)[CH](O)C[CH](OC(C)=O)[CH]13
OpenEye OEToolkits 2.0.5CC1CC2C(C(C3(C1C(CC3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@]3(C)[C@@H](O)C[C@H](OC(C)=O)[C@@H]13
OpenEye OEToolkits 2.0.5C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](C[C@@H]3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2

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InChI

InChI 1.03InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1

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InChIKey

InChI 1.03JXEGMONJOSAULB-IZZBGLMFSA-N

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PDB entries

Showing all 1 items

PDB-5git:
BTB domain of KEAP1 in complex with XX3

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