BioLiP

PDB

BioLiP

PDB CCD ID:

EKM

Number of entries in BioLiP:

Chemical formula:

C21 H20 N2 S

InChI:

InChI=1S/C21H20N2S/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-12,14-15H,13H2,1-2H3/q+2/b8-7+

InChIKey:

BUHZEFGMJCIGHQ-BQYQJAHWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[n+]1ccc(c2c1cccc2)C=CCc3[n+](c4ccccc4s3)C
CACTVS 3.385	C[n+]1ccc(/C=C/Cc2sc3ccccc3[n+]2C)c4ccccc14
OpenEye OEToolkits 2.0.6	C[n+]1ccc(c2c1cccc2)/C=C/Cc3[n+](c4ccccc4s3)C
CACTVS 3.385	C[n+]1ccc(C=CCc2sc3ccccc3[n+]2C)c4ccccc14
ACDLabs 12.01	C[n+]4ccc([C@H]=[C@H]Cc2sc1ccccc1[n+]2C)c3c4cccc3

Name:

1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]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).