BioLiP

PDB

BioLiP

PDB CCD ID:

L8R

Number of entries in BioLiP:

Chemical formula:

C19 H24 N2 O S2

InChI:

InChI=1S/C19H24N2OS2/c1-5-6-13-10-23-14-8-7-12-9-20-18(21-17(12)16(13)14)24-11-15(22)19(2,3)4/h9-10H,5-8,11H2,1-4H3

InChIKey:

ZEOGXHOWWZZAJG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)(C)C(=O)CSc1ncc2CCc3scc(CCC)c3c2n1
CACTVS 3.385	CCCc1csc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12
OpenEye OEToolkits 2.0.7	CCCc1csc2c1-c3c(cnc(n3)SCC(=O)C(C)(C)C)CC2

Name:

3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-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).