BioLiP

PDB

BioLiP

PDB CCD ID:

9D3

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4 O2 S

InChI:

InChI=1S/C19H22N4O2S/c1-3-23(4-2)10-14-7-5-13(6-8-14)9-20-17(24)15-11-26-19-16(15)18(25)21-12-22-19/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,24)(H,21,22,25)

InChIKey:

SNPTXDKRQKLKGA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1
ACDLabs 12.01 OpenEye OEToolkits 2.0.6	CCN(CC)Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3

Name:

N-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide

ChEMBL:

CHEMBL4439772

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).