BioLiP

PDB

BioLiP

PDB CCD ID:

2JI

Number of entries in BioLiP:

Chemical formula:

C13 H15 N O2

InChI:

InChI=1S/C13H15NO2/c1-3-9-4-5-12-11(6-9)10(7-13(15)16)8(2)14-12/h4-6,14H,3,7H2,1-2H3,(H,15,16)

InChIKey:

RCHPIUXYDSGZFY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1ccc2c(c1)c(c([nH]2)C)CC(=O)O
ACDLabs 12.01	O=C(O)Cc1c2cc(ccc2[NH]c1C)CC
CACTVS 3.385	CCc1ccc2[nH]c(C)c(CC(O)=O)c2c1

Name:

(5-ethyl-2-methyl-1H-indol-3-yl)acetic acid

ZINC:

ZINC000002582689

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).