2S2

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

Created:	2008-02-12
Last modified:	2011-06-04

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1 entries where 2S2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	1
Bond Count	35
Aromatic Bond Count	10

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Chemical Component Summary
Name	(2S)-2-(1H-indol-3-yl)hexanoic acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-(1H-indol-3-yl)hexanoic acid
Formula	C₁₄ H₁₇ N O₂
Molecular Weight	231.29
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(c2c1ccccc1nc2)CCCC
SMILES	CACTVS	3.341	CCCC[CH](C(O)=O)c1c[nH]c2ccccc12
SMILES	OpenEye OEToolkits	1.5.0	CCCCC(c1c[nH]c2c1cccc2)C(=O)O
Canonical SMILES	CACTVS	3.341	CCCC[C@H](C(O)=O)c1c[nH]c2ccccc12
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	RCBHCHBXRBYJGU-NSHDSACASA-N

Drug Info: DrugBank

DrugBank ID	DB06980
Name	(2S)-2-(1H-indol-3-yl)hexanoic acid
Groups	experimental
Synonyms	(2S)-2-(1H-indol-3-yl)hexanoic acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
S-phase kinase-associated protein 1	MPSIKLQSSDGEIFEVDVEIAKQSVTIKTMLEDLGMDDEGDDDPVPLPNV...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682