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- ChemComp-VCY: [2,6-bis(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: VCY
NameName: [2,6-bis(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid

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Chemical information

Composition
Formula: C24H20O5 / Number of atoms: 49 / Formula weight: 388.413 / Formal charge: 0
Others

6xsp

Type: non-polymer / PDB classification: HETAIN / Three letter code: VCY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XSP
History
Create componentJul 30, 2020
Initial releaseAug 11, 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

ACDLabs 12.01c4(cc(c3c(c2c(cc(c1cccc(c1)OC)cc2)o3)CC(O)=O)ccc4)OC
CACTVS 3.385COc1cccc(c1)c2ccc3c(CC(O)=O)c(oc3c2)c4cccc(OC)c4
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2ccc3c(c2)oc(c3CC(=O)O)c4cccc(c4)OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)c2ccc3c(CC(O)=O)c(oc3c2)c4cccc(OC)c4
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2ccc3c(c2)oc(c3CC(=O)O)c4cccc(c4)OC

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InChI

InChI 1.03InChI=1S/C24H20O5/c1-27-18-7-3-5-15(11-18)16-9-10-20-21(14-23(25)26)24(29-22(20)13-16)17-6-4-8-19(12-17)28-2/h3-13H,14H2,1-2H3,(H,25,26)

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InChIKey

InChI 1.03DPEJTEZYXSGVKK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2,6-bis(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
OpenEye OEToolkits 2.0.72-[2,6-bis(3-methoxyphenyl)-1-benzofuran-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-6xsp:
Crystal structure of E.coli DsbA in complex with 2-(2,6-bis(3-methoxyphenyl)benzofuran-3-yl)acetic acid

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