BioLiP

PDB

BioLiP

PDB CCD ID:

LXK

Number of entries in BioLiP:

Chemical formula:

C11 H14 N2 S

InChI:

InChI=1S/C11H14N2S/c1-11(2)5-3-4-8-9(11)7(6-12)10(13)14-8/h3-5,13H2,1-2H3

InChIKey:

RANGIXHAOGTFIH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)CCCc2sc(N)c(C#N)c12
OpenEye OEToolkits 2.0.7	CC1(CCCc2c1c(c(s2)N)C#N)C

Name:

2-azanyl-4,4-dimethyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile

ChEMBL:

CHEMBL5219175

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).