BioLiP

PDB

BioLiP

PDB CCD ID:

XMZ

Number of entries in BioLiP:

Chemical formula:

C20 H22 N2 O3

InChI:

InChI=1S/C20H22N2O3/c1-5-25-15-10-21-9-12(4)16(15)17-14-8-6-7-13(11(2)3)18(14)22-19(17)20(23)24/h6-11,22H,5H2,1-4H3,(H,23,24)

InChIKey:

DOUTYJZPRYELQE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1cncc(c1c2c3cccc(c3[nH]c2C(=O)O)C(C)C)C
CACTVS 3.385	CCOc1cncc(C)c1c2c([nH]c3c(cccc23)C(C)C)C(O)=O

Name:

3-(3-ethoxy-5-methyl-pyridin-4-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).