BioLiP

PDB

BioLiP

PDB CCD ID:

CJA

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 O S3

InChI:

InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3

InChIKey:

ZVUPMFXOKKTVQT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12
OpenEye OEToolkits 2.0.6	CC(C)(C)C(=O)CSc1ncc2c(n1)-c3c(csc3SC)CC2
ACDLabs 12.01	c3c2c(c1c(SC)scc1CC2)nc(SCC(C(C)(C)C)=O)n3

Name:

3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one

ChEMBL:

CHEMBL1575436

ZINC:

ZINC000001038456

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).