BioLiP

PDB

BioLiP

PDB CCD ID:

A1B3H

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3 O2 S

InChI:

InChI=1S/C16H17N3O2S/c1-22-14-5-3-2-4-11(14)8-15(20)19-7-6-13-12(9-19)16(21)18-10-17-13/h2-5,10H,6-9H2,1H3,(H,17,18,21)

InChIKey:

AETMPRGAEUVJPB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CSc1ccccc1CC(=O)N1CCC=2N=CNC(=O)C=2C1
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCC3=C(C2)C(=O)NC=N3

Name:

6-{[2-(methylsulfanyl)phenyl]acetyl}-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one

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).