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- ChemComp-DQZ: 3-(4-bromophenyl)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: DQZ
NameName: 3-(4-bromophenyl)propanoic acid

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Chemical information

Composition
Formula: C9H9BrO2 / Number of atoms: 21 / Formula weight: 229.071 / Formal charge: 0
Others

6fli

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DQZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FLI
History
Create componentJan 26, 2018
Initial releaseMay 16, 2018
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / CompTox / 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)CCc1ccc(Br)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CCC(=O)O)Br

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCc1ccc(Br)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CCC(=O)O)Br

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InChI

InChI 1.03InChI=1S/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)

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InChIKey

InChI 1.03NCSTWHYWOVZDOC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-(4-bromophenyl)propanoic acid

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PDB entries

Showing all 1 items

PDB-6fli:
The active form of a pentameric ion channel (sTeLIC) gated by alkaline pH - Co-crystallization with 4-bromo cinnamic acid

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