BioLiP

PDB

BioLiP

PDB CCD ID:

QAE

Number of entries in BioLiP:

Chemical formula:

C17 H18 Cl N3 O S

InChI:

InChI=1S/C17H18ClN3OS/c1-2-3-4-5-16-20-13(10-23-16)9-21-11-19-15-7-6-12(18)8-14(15)17(21)22/h6-8,10-11H,2-5,9H2,1H3

InChIKey:

NHLFNYUFUYOOKX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCc1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl
CACTVS 3.385	CCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1

Name:

6-chloranyl-3-[(2-pentyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one

ChEMBL:

CHEMBL4781644

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).