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- ChemComp-244: [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 244
NameName: [5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile

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Chemical information

Composition
Formula: C16H11NO3 / Number of atoms: 31 / Formula weight: 265.263 / Formal charge: 0
Others

1x78

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 244 / Model coordinates PDB-ID: 1X78
History
Create componentAug 18, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04N#CCc3cc(O)cc1c3oc(c1)c2ccc(O)cc2
CACTVS 3.341Oc1ccc(cc1)c2oc3c(CC#N)cc(O)cc3c2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cc3cc(cc(c3o2)CC#N)O)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1)c2oc3c(CC#N)cc(O)cc3c2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cc3cc(cc(c3o2)CC#N)O)O

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InChI

InChI 1.03InChI=1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2

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InChIKey

InChI 1.03ZKJVCUXZMYKTLT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile
OpenEye OEToolkits 1.5.02-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]ethanenitrile

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PDB entries

Showing all 2 items

PDB-1x78:
CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH WAY-244

PDB-1x7e:
CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR ALPHA COMPLEXED WITH WAY-244

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