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- ChemComp-JQ8: phenylpropiolic acid -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: JQ8
NameName: phenylpropiolic acid

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Chemical information

Composition
Formula: C9H6O2 / Number of atoms: 17 / Formula weight: 146.143 / Formal charge: 0
Others

6r2t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JQ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R2T
History
Create componentMar 18, 2019
Initial releaseAug 28, 2019
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 3.385OC(=O)C#Cc1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C#CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C#Cc1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C#CC(=O)O

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InChI

InChI 1.03InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)

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InChIKey

InChI 1.03XNERWVPQCYSMLC-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-6r2t:
Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with prFMN (purified in the radical form) and phenylpropiolic acid

PDB-6r30:
Aspergillus niger ferulic acid decarboxylase (Fdc) L439G variant in complex with the covalent adduct formed between prFMN cofactor and phenylpropiolic acid (Int1')

PDB-6r3o:
Aspergillus niger ferric acid decarboxylase (Fdc) L439G variant in complex with prFMN (purified in the radical form) and phenylpropiolic acid

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