BioLiP

PDB

BioLiP

PDB CCD ID:

XA9

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O3

InChI:

InChI=1S/C19H20N2O3/c1-4-24-18-14(9-6-10-20-18)15-13-8-5-7-12(11(2)3)16(13)21-17(15)19(22)23/h5-11,21H,4H2,1-3H3,(H,22,23)

InChIKey:

FQMUHSXCUGVIDM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1ncccc1c2c([nH]c3c(cccc23)C(C)C)C(O)=O
OpenEye OEToolkits 2.0.7	CCOc1c(cccn1)c2c3cccc(c3[nH]c2C(=O)O)C(C)C

Name:

3-(2-ethoxypyridin-3-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid

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).