BioLiP

PDB

BioLiP

PDB CCD ID:

U58

Number of entries in BioLiP:

Chemical formula:

C11 H10 N2 O2 S

InChI:

InChI=1S/C11H10N2O2S/c14-10(15)5-6-16-11-8-3-1-2-4-9(8)12-7-13-11/h1-4,7H,5-6H2,(H,14,15)

InChIKey:

WQTFNWOAHQIRIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCSc1ncnc2ccccc12
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(ncn2)SCCC(=O)O

Name:

3-(quinazolin-4-ylsulfanyl)propanoic acid;
3-quinazolin-4-ylsulfanylpropanoic acid;
3-(Quinazolin-4-ylthio)propanoic acid;
3-quinazolin-4-ylthiopropanoic acid;
3-(4-quinazolinylsulfanyl)propanoic acid

ZINC:

ZINC000000129576

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).