BioLiP

PDB

BioLiP

PDB CCD ID:

EKJ

Number of entries in BioLiP:

Chemical formula:

C23 H25 N3 O2 S

InChI:

InChI=1S/C23H24N3O2S/c1-25-13-11-17(18-7-3-4-8-19(18)25)15-23-26(16-22(27)24-12-14-28-2)20-9-5-6-10-21(20)29-23/h3-11,13H,12,14-16H2,1-2H3/q+1/p+1

InChIKey:

WEFGJTSJMBBARG-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14
ACDLabs 12.01	c4(Cc1cc[n+](C)c2ccccc12)[n+](CC(NCCOC)=O)c3c(cccc3)s4
OpenEye OEToolkits 2.0.6	C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOC

Name:

4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-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).