BioLiP

PDB

BioLiP

PDB CCD ID:

HZG

Number of entries in BioLiP:

Chemical formula:

C21 H20 N2 O S

InChI:

InChI=1S/C21H20N2OS/c1-15(24)14-23-19-9-5-6-10-20(19)25-21(23)13-16-11-12-22(2)18-8-4-3-7-17(16)18/h3-12H,13-14H2,1-2H3/q+2

InChIKey:

HTPXDOYVWJQKFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14
ACDLabs 12.01	c3cc(Cc1[n+](CC(C)=O)c2c(s1)cccc2)c4c([n+]3C)cccc4
OpenEye OEToolkits 2.0.6	CC(=O)C[n+]1c2ccccc2sc1Cc3cc[n+](c4c3cccc4)C

Name:

1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium

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).