BioLiP

PDB

BioLiP

PDB CCD ID:

TC8

Number of entries in BioLiP:

Chemical formula:

C15 H10 F2 N2 O S

InChI:

InChI=1S/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3

InChIKey:

BFNBJSXMXXQLAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CSC1=Nc2ccccc2C(=O)N1c3c(F)cccc3F
ACDLabs 10.04	Fc3cccc(F)c3N1C(=O)c2c(N=C1SC)cccc2
OpenEye OEToolkits 1.5.0	CSC1=Nc2ccccc2C(=O)N1c3c(cccc3F)F

Name:

3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one;
3-(2,6-difluorophenyl)-2-(methylsulfanyl)quinazolin-4(3H)-one

ChEMBL:

CHEMBL1236215

DrugBank:

DB08602

ZINC:

ZINC000039259369

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).