BioLiP

PDB

BioLiP

PDB CCD ID:

A1BTU

Number of entries in BioLiP:

Chemical formula:

C23 H17 N3 O3 S

InChI:

InChI=1S/C23H17N3O3S/c24-15-16-8-9-18-17(14-16)4-3-7-19(18)29-21-6-2-1-5-20(21)28-13-12-26-11-10-22(30)25-23(26)27/h1-11,14H,12-13H2,(H,25,27,30)

InChIKey:

MADLNJACUUKLRV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	N#Cc1ccc2c(c1)cccc2Oc1ccccc1OCCN1C=CC(=S)NC1=O
CACTVS 3.385	O=C1NC(=S)C=CN1CCOc2ccccc2Oc3cccc4cc(ccc34)C#N
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)OCCN2C=CC(=S)NC2=O)Oc3cccc4c3ccc(c4)C#N

Name:

5-{2-[2-(2-oxo-4-sulfanylidene-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile

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).