BioLiP

PDB

BioLiP

PDB CCD ID:

A1B3F

Number of entries in BioLiP:

Chemical formula:

C17 H18 N2 O2 S

InChI:

InChI=1S/C17H18N2O2S/c1-22-16-5-3-2-4-12(16)10-17(21)19-9-7-14-13(11-19)15(20)6-8-18-14/h2-6,8H,7,9-11H2,1H3,(H,18,20)

InChIKey:

DYNBLKMWIHEGPC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CSc1ccccc1CC(=O)N1CCc2nccc(O)c2C1
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCc3c(c(ccn3)O)C2
CACTVS 3.385	CSc1ccccc1CC(=O)N2CCc3nccc(O)c3C2

Name:

1-(4-hydroxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-2-[2-(methylsulfanyl)phenyl]ethan-1-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).