BioLiP

PDB

BioLiP

PDB CCD ID:

A1AIJ

Number of entries in BioLiP:

Chemical formula:

C20 H16 N2 O2 S

InChI:

InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)

InChIKey:

YYBOLPLTQDKXPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(C)(C)Sc1ccncc1c1ccc(C#N)c2ccccc12
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)O)Sc1ccncc1c2ccc(c3c2cccc3)C#N
CACTVS 3.385	CC(C)(Sc1ccncc1c2ccc(C#N)c3ccccc23)C(O)=O

Name:

verinurad;
2-{[(3P)-3-(4-cyanonaphthalen-1-yl)pyridin-4-yl]sulfanyl}-2-methylpropanoic 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).