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- ChemComp-EIB: [(3S,3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-3,10-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EIB
NameName: [(3S,3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methyl-4-oxidanyl-but-2-enoate
Synonyms: Bound form of Eupalinolide B

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Chemical information

Composition
Formula: C24H32O9 / Number of atoms: 65 / Formula weight: 464.505 / Formal charge: 0
Others

7cfr
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: EIB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CFR
History
Create componentJul 3, 2020
Modify synonymsJul 3, 2020
Initial releaseAug 24, 2022
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]1[CH]2[CH](CC(=CC[CH](OC(C)=O)C(=C[CH]2OC1=O)C)COC(C)=O)OC(=O)C(C)=CCO
OpenEye OEToolkits 2.0.7CC1C2C(CC(=CCC(C(=CC2OC1=O)C)OC(=O)C)COC(=O)C)OC(=O)C(=CCO)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1[C@@H]2[C@@H](C\C(=C\C[C@H](OC(C)=O)/C(=C/[C@H]2OC1=O)C)COC(C)=O)OC(=O)/C(C)=C/CO
OpenEye OEToolkits 2.0.7C[C@H]1[C@@H]2[C@@H](C/C(=C/C[C@@H](/C(=C/[C@H]2OC1=O)/C)OC(=O)C)/COC(=O)C)OC(=O)/C(=C/CO)/C

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InChI

InChI 1.03InChI=1S/C24H32O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,15,19-22,25H,7,9,11-12H2,1-5H3/b13-8+,14-10+,18-6-/t15-,19-,20+,21+,22-/m0/s1

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InChIKey

InChI 1.03OODVVMBLOMLDHK-QIQWNYEBSA-N

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PDB entries

Showing all 1 items

PDB-7xpy:
Crystal structure of USP7 in complex with its inhibitor

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