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- ChemComp-EQ5: 3-indol-1-ylpropanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: EQ5
NameName: 3-indol-1-ylpropanoic acid

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Chemical information

Composition
Formula: C11H11NO2 / Number of atoms: 25 / Formula weight: 189.211 / Formal charge: 0
Others

6g7s
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EQ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G7S
History
Create componentApr 9, 2018
Initial releaseApr 24, 2019
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

CACTVS 3.385OC(=O)CCn1ccc2ccccc12
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccn2CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCn1ccc2ccccc12
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccn2CCC(=O)O

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InChI

InChI 1.03InChI=1S/C11H11NO2/c13-11(14)6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8H2,(H,13,14)

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InChIKey

InChI 1.03OSWNOVFZARRSKM-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6qmf:
Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 5-[3-(1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid at 1.8A resolution.

PDB-7yya:
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 14

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