BioLiP

PDB

BioLiP

PDB CCD ID:

HWQ

Number of entries in BioLiP:

Chemical formula:

C16 H22 N6 S

InChI:

InChI=1S/C16H22N6S/c1-21(10-3-7-17)15-14-13(6-11-23-14)19-16(20-15)22(2)12-4-8-18-9-5-12/h6,11-12,18H,3-5,8-10H2,1-2H3

InChIKey:

ZZVMFUZVPCVUGH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(CCC#N)c1c2c(ccs2)nc(n1)N(C)C3CCNCC3
CACTVS 3.385	CN(CCC#N)c1nc(nc2ccsc12)N(C)C3CCNCC3

Name:

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

ChEMBL:

CHEMBL4638689

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).