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- ChemComp-3RL: Pterostilbene -

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Basic information

EntryDatabase: PDB chemical components / ID: 3RL
NameName: Pterostilbene

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Chemical information

Composition
Formula: C16H16O3 / Number of atoms: 35 / Formula weight: 256.296 / Formal charge: 0
Others

4wns

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3RL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WNS
History
Create componentOct 15, 2014
Initial releaseAug 5, 2015
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 12.01O(c1cc(cc(OC)c1)\C=C\c2ccc(O)cc2)C
CACTVS 3.385COc1cc(OC)cc(C=Cc2ccc(O)cc2)c1
OpenEye OEToolkits 1.9.2COc1cc(cc(c1)OC)C=Cc2ccc(cc2)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1
OpenEye OEToolkits 1.9.2COc1cc(cc(c1)OC)/C=C/c2ccc(cc2)O

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InChI

InChI 1.03InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+

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InChIKey

InChI 1.03VLEUZFDZJKSGMX-ONEGZZNKSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol
OpenEye OEToolkits 1.9.24-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol

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PDB entries

Showing all 5 items

PDB-4wns:
Crystal structure of Transthyretin complexed with pterostilbene

PDB-6jen:
Structure of Phytolacca americana UGT2 complexed with UDP-2fluoro-glucose and pterostilbene

PDB-7was:
SbSOMT in complex with pterostilbene and nicotinamide adenine dinucleotide(NAD+)

PDB-8ie7:
Crystal structure of DAPK1 in complex with pterostilbene

PDB-8w46:
X-ray crystal structure of V30M-TTR in complex with pterostilbene

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