BioLiP

PDB

BioLiP

PDB CCD ID:

HWW

Number of entries in BioLiP:

Chemical formula:

C20 H32 N6 S

InChI:

InChI=1S/C20H32N6S/c1-20(2,3)16-14-15-17(27-16)18(25(6)12-8-10-21)23-19(22-15)26(7)13-9-11-24(4)5/h14H,8-9,11-13H2,1-7H3

InChIKey:

IEVFUBDHAUXBHH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CCCN(C)c1nc2cc(sc2c(n1)N(C)CCC#N)C(C)(C)C
OpenEye OEToolkits 2.0.6	CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)CCCN(C)C)N(C)CCC#N

Name:

3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile

ChEMBL:

CHEMBL4637611

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).