BioLiP

PDB

BioLiP

PDB CCD ID:

2S2

Number of entries in BioLiP:

Chemical formula:

C14 H17 N O2

InChI:

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:

RCBHCHBXRBYJGU-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCC(c1c[nH]c2c1cccc2)C(=O)O
CACTVS 3.341	CCCC[C@H](C(O)=O)c1c[nH]c2ccccc12
ACDLabs 10.04	O=C(O)C(c2c1ccccc1nc2)CCCC
CACTVS 3.341	CCCC[CH](C(O)=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0	CCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O

Name:

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

DrugBank:

DB06980

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).