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- ChemComp-2QO: (2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2QO
NameName: (2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid
Synonyms: (E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic acid

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Chemical information

Composition
Formula: C18H16O3 / Number of atoms: 37 / Formula weight: 280.318 / Formal charge: 0
Others

4oc7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2QO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OC7
History
Create componentJan 9, 2014
Initial releaseOct 8, 2014
Modify synonymsMar 13, 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 12.01O=C(O)\C=C\c2ccc(O)c(c1cc(ccc1)C\C=C)c2
CACTVS 3.385OC(=O)C=Cc1ccc(O)c(c1)c2cccc(CC=C)c2
OpenEye OEToolkits 1.7.6C=CCc1cccc(c1)c2cc(ccc2O)C=CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)/C=C/c1ccc(O)c(c1)c2cccc(CC=C)c2
OpenEye OEToolkits 1.7.6C=CCc1cccc(c1)c2cc(ccc2O)/C=C/C(=O)O

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InChI

InChI 1.03InChI=1S/C18H16O3/c1-2-4-13-5-3-6-15(11-13)16-12-14(7-9-17(16)19)8-10-18(20)21/h2-3,5-12,19H,1,4H2,(H,20,21)/b10-8+

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InChIKey

InChI 1.03RHYATHLMUIVCPK-CSKARUKUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid
OpenEye OEToolkits 1.7.6(E)-3-[4-oxidanyl-3-(3-prop-2-enylphenyl)phenyl]prop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-4oc7:
Retinoic acid receptor alpha in complex with (E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic acid and a fragment of the coactivator TIF2

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