BioLiP

PDB

BioLiP

PDB CCD ID:

32V

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O S

InChI:

InChI=1S/C15H17N3OS/c1-3-10-9-20-13-12(10)17-15(18(4-2)14(13)19)16-11-7-5-6-8-11/h1,9,11H,4-8H2,2H3,(H,16,17)

InChIKey:

OANQHUSHGBNVCN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1C(=O)c2scc(C#C)c2N=C1NC3CCCC3
ACDLabs 12.01	O=C1c3scc(C#C)c3N=C(N1CC)NC2CCCC2
OpenEye OEToolkits 1.9.2	CCN1C(=O)c2c(c(cs2)C#C)N=C1NC3CCCC3

Name:

2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyrimidin-4(3H)-one

ChEMBL:

CHEMBL3354169

ZINC:

ZINC000263620824

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).