BioLiP

PDB

BioLiP

PDB CCD ID:

NVF

Number of entries in BioLiP:

Chemical formula:

C16 H18 N2 O S2

InChI:

InChI=1S/C16H18N2OS2/c1-16(2,3)13(19)9-21-15-17-8-10-4-5-12-11(6-7-20-12)14(10)18-15/h6-8H,4-5,9H2,1-3H3

InChIKey:

YAJIYFCAESQMRI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)C(=O)CSc1ncc2c(n1)-c3ccsc3CC2
ACDLabs 12.01 CACTVS 3.385	CC(C)(C)C(=O)CSc1ncc2CCc3sccc3c2n1

Name:

1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one

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).