BioLiP

PDB

BioLiP

PDB CCD ID:

EPK

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O S

InChI:

InChI=1S/C16H18N4OS/c1-4-20-15(21)14-13(19-16(20)18-10(2)3)12(9-22-14)11-6-5-7-17-8-11/h5-10H,4H2,1-3H3,(H,18,19)

InChIKey:

TZXUAKHZPAHOMA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCN1C(=O)c2c(c(cs2)c3cccnc3)N=C1NC(C)C
ACDLabs 12.01	O=C1c2scc(c2N=C(N1CC)NC(C)C)c3cccnc3
CACTVS 3.385	CCN1C(=O)c2scc(c3cccnc3)c2N=C1NC(C)C

Name:

3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one

ChEMBL:

CHEMBL3403358

ZINC:

ZINC000230839154

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).