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- ChemComp-5O6: (~{E})-3-(4-methoxyphenyl)but-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 5O6
NameName: (~{E})-3-(4-methoxyphenyl)but-2-enoic acid

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Chemical information

Composition
Formula: C11H12O3 / Number of atoms: 26 / Formula weight: 192.211 / Formal charge: 0
Others

5eh8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5O6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EH8
History
Create componentOct 29, 2015
Initial releaseMar 2, 2016
External linksUniChem / ChemSpider / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(cc1)C(C)=CC(O)=O
OpenEye OEToolkits 2.0.4CC(=CC(=O)O)c1ccc(cc1)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)\C(C)=C\C(O)=O
OpenEye OEToolkits 2.0.4C/C(=C\C(=O)O)/c1ccc(cc1)OC

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InChI

InChI 1.03InChI=1S/C11H12O3/c1-8(7-11(12)13)9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/b8-7+

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InChIKey

InChI 1.03FUINODAYLGQWJL-BQYQJAHWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(~{E})-3-(4-methoxyphenyl)but-2-enoic acid

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PDB entries

Showing all 2 items

PDB-5eh8:
human carbonic anhydrase II in complex with ligand

PDB-5fnm:
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination

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