SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C19 H21 N5 O S

InChI:

InChI=1S/C19H21N5OS/c25-18-15-5-1-2-6-16(15)21-19(22-18)26-14-13-23-9-11-24(12-10-23)17-7-3-4-8-20-17/h1-8H,9-14H2,(H,21,22,25)

InChIKey:

AFXJUCILCGBUNX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=O)NC(=N2)SCCN3CCN(CC3)c4ccccn4
CACTVS 3.385	O=C1NC(=Nc2ccccc12)SCCN3CCN(CC3)c4ccccn4

Name:

2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one

ChEMBL:

ZINC:

ZINC000086016300

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).