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- ChemComp-2S2: (2S)-2-(1H-indol-3-yl)hexanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2S2
NameName: (2S)-2-(1H-indol-3-yl)hexanoic acid

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Chemical information

Composition
Formula: C14H17NO2 / Number of atoms: 34 / Formula weight: 231.29 / Formal charge: 0
Others

3c6o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2S2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C6O
History
Create componentFeb 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04O=C(O)C(c2c1ccccc1nc2)CCCC
CACTVS 3.341CCCC[CH](C(O)=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0CCCCC(c1c[nH]c2c1cccc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCCC[C@H](C(O)=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0CCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/t11-/m0/s1

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InChIKey

InChI 1.03RCBHCHBXRBYJGU-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-(1H-indol-3-yl)hexanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-(1H-indol-3-yl)hexanoic acid

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PDB entries

Showing all 1 items

PDB-3c6o:
Small molecule agonists and antagonists of F-box protein-substrate interactions in auxin perception and signaling

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