BioLiP

PDB

BioLiP

PDB CCD ID:

91J

Number of entries in BioLiP:

Chemical formula:

C17 H24 N4 O S

InChI:

InChI=1S/C17H24N4OS/c1-21-8-6-11(7-9-21)10-18-17-19-15(22)14-12-4-2-3-5-13(12)23-16(14)20-17/h11H,2-10H2,1H3,(H2,18,19,20,22)

InChIKey:

JXQVQMRDGUVMOA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CCC(CC1)CNC2=Nc3c(c4c(s3)CCCC4)C(=O)N2
ACDLabs 12.01	C1CN(CCC1CNC3=Nc2sc4CCCCc4c2C(N3)=O)C
CACTVS 3.385	CN1CCC(CC1)CNC2=Nc3sc4CCCCc4c3C(=O)N2

Name:

2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

ChEMBL:

CHEMBL5178541

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).