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- ChemComp-RI5: (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-... -

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Basic information

EntryDatabase: PDB chemical components / ID: RI5
NameName: (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c
Synonyms: PICROTOXIN
Commenttoxin*YM

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Chemical information

Composition
Formula: C15H16O6 / Number of atoms: 37 / Formula weight: 292.284 / Formal charge: 0
Others

3ri5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RI5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RI5
History
Create componentApr 15, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 12.01O=C3OC4C1OC(=O)C25OC5CC(O)(C12C)C3C4C(=C)/C
CACTVS 3.370CC(=C)[CH]1[CH]2OC(=O)[CH]1[C]3(O)C[CH]4O[C]45C(=O)O[CH]2[C]35C
OpenEye OEToolkits 1.7.0CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C

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SMILES CANONICAL

CACTVS 3.370CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@]35C
OpenEye OEToolkits 1.7.0CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C

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InChI

InChI 1.03InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1

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InChIKey

InChI 1.03PIMZUZSSNYHVCU-YKWPQBAZSA-N

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PDB entries

Showing all 7 items

3ri5

6hug

6huj

6ud3

6x40

8oq8

8oqa

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