BioLiP

PDB

BioLiP

PDB CCD ID:

HWN

Number of entries in BioLiP:

Chemical formula:

C20 H30 N6 S

InChI:

InChI=1S/C20H30N6S/c1-20(2,3)16-12-15-17(27-16)18(25(5)10-7-9-21)23-19(22-15)26(6)14-8-11-24(4)13-14/h12,14H,7-8,10-11,13H2,1-6H3/t14-/m0/s1

InChIKey:

IIIBKWKCKFKYOT-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)[C@H]3CCN(C3)C)N(C)CCC#N
CACTVS 3.385	CN1CC[CH](C1)N(C)c2nc3cc(sc3c(n2)N(C)CCC#N)C(C)(C)C
CACTVS 3.385	CN1CC[C@@H](C1)N(C)c2nc3cc(sc3c(n2)N(C)CCC#N)C(C)(C)C
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)C3CCN(C3)C)N(C)CCC#N

Name:

3-[[6-tert-butyl-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile

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).