BioLiP

PDB

BioLiP

PDB CCD ID:

HWT

Number of entries in BioLiP:

Chemical formula:

C16 H24 N6 S

InChI:

InChI=1S/C16H24N6S/c1-20(2)9-6-11-22(4)16-18-13-7-12-23-14(13)15(19-16)21(3)10-5-8-17/h7,12H,5-6,9-11H2,1-4H3

InChIKey:

JNFSCEZOWFOZJC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CN(C)CCCN(C)c1nc2ccsc2c(n1)N(C)CCC#N

Name:

3-[[2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile

ChEMBL:

CHEMBL4649163

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).