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- ChemComp-EE6: 3-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]-5-[[3-(3-methylbut-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: EE6
NameName: 3-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]-5-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methylidene]-4-oxidanyl-furan-2-one

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Chemical information

Composition
Formula: C27H28O5 / Number of atoms: 60 / Formula weight: 432.508 / Formal charge: 0
Others

6lig

Type: non-polymer / PDB classification: HETAIN / Three letter code: EE6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LIG
History
Create componentDec 13, 2019
Initial releaseDec 16, 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

CACTVS 3.385CC(C)=CCc1cc(ccc1O)C=C2OC(=O)C(=C2O)c3ccc(O)c(CC=C(C)C)c3
OpenEye OEToolkits 2.0.7CC(=CCc1cc(ccc1O)C=C2C(=C(C(=O)O2)c3ccc(c(c3)CC=C(C)C)O)O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)=CCc1cc(ccc1O)\C=C/2OC(=O)C(=C/2O)c3ccc(O)c(CC=C(C)C)c3
OpenEye OEToolkits 2.0.7CC(=CCc1cc(ccc1O)C=C2C(=C(C(=O)O2)c3ccc(c(c3)CC=C(C)C)O)O)C

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InChI

InChI 1.03InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3

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InChIKey

InChI 1.03LFDYHAWYVIBCDT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lig:
Crystal structure of human Glutamate oxaloacetate transaminase 1 (GOT1) in complex with AH

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