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- ChemComp-VED: 3-[3-(carboxymethyl)-6-(3-methoxyphenyl)-1-benzofuran-2-yl]benzoi... -

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Basic information

EntryDatabase: PDB chemical components / ID: VED
NameName: 3-[3-(carboxymethyl)-6-(3-methoxyphenyl)-1-benzofuran-2-yl]benzoic acid

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Chemical information

Composition
Formula: C24H18O6 / Number of atoms: 48 / Formula weight: 402.396 / Formal charge: 0
Others

6xt3

Type: non-polymer / PDB classification: HETAIN / Three letter code: VED / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XT3
History
Create componentAug 4, 2020
Initial releaseAug 11, 2021
External linksUniChem / ChemSpider / PubChem / 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(cccc(c2c(CC(O)=O)c1ccc(cc1o2)c3cc(ccc3)OC)c4)C(O)=O
CACTVS 3.385COc1cccc(c1)c2ccc3c(CC(O)=O)c(oc3c2)c4cccc(c4)C(O)=O
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2ccc3c(c2)oc(c3CC(=O)O)c4cccc(c4)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C24H18O6/c1-29-18-7-3-4-14(11-18)15-8-9-19-20(13-22(25)26)23(30-21(19)12-15)16-5-2-6-17(10-16)24(27)28/h2-12H,13H2,1H3,(H,25,26)(H,27,28)

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InChIKey

InChI 1.03OXXURMYRXBYXOG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[3-(carboxymethyl)-6-(3-methoxyphenyl)-1-benzofuran-2-yl]benzoic acid
OpenEye OEToolkits 2.0.73-[3-(2-hydroxy-2-oxoethyl)-6-(3-methoxyphenyl)-1-benzofuran-2-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-6xt3:
Crystal structure of E.coli DsbA in complex with 3-(3-(carboxymethyl)-6-(3-methoxyphenyl)benzofuran-2-yl)benzoic acid

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