BioLiP

PDB

BioLiP

PDB CCD ID:

WDS

Number of entries in BioLiP:

Chemical formula:

C24 H28 N4 O2 S

InChI:

InChI=1S/C24H28N4O2S/c1-2-3-6-15-28-23(30)20-11-10-18(22(29)27-13-7-8-14-27)16-21(20)26-24(28)31-17-19-9-4-5-12-25-19/h4-5,9-12,16H,2-3,6-8,13-15,17H2,1H3

InChIKey:

DSTQURGOCGYFAN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 1.9.2	CCCCCN1C(=O)c2ccc(cc2N=C1SCc3ccccn3)C(=O)N4CCCC4
ACDLabs 12.01	O=C(c2cc3N=C(SCc1ncccc1)N(C(=O)c3cc2)CCCCC)N4CCCC4

Name:

3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3H)-one

ZINC:

ZINC000010274365

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).