BioLiP

PDB

BioLiP

PDB CCD ID:

A1EIH

Number of entries in BioLiP:

Chemical formula:

C26 H31 N3 S

InChI:

InChI=1S/C26H30N3S/c1-20-18-21(22-10-3-4-11-23(22)27(20)2)19-26-29(17-9-16-28-14-7-8-15-28)24-12-5-6-13-25(24)30-26/h3-6,10-13,18-19H,7-9,14-17H2,1-2H3/q+1/p+1

InChIKey:

LMLSIKADABVQQP-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c2ccccc2[n+]1C)/C=C\3/N(c4ccccc4S3)CCC[NH+]5CCCC5
CACTVS 3.385	Cc1cc(C=C2Sc3ccccc3N2CCC[NH+]4CCCC4)c5ccccc5[n+]1C
OpenEye OEToolkits 2.0.7	Cc1cc(c2ccccc2[n+]1C)C=C3N(c4ccccc4S3)CCC[NH+]5CCCC5
CACTVS 3.385	Cc1cc(\C=C\2Sc3ccccc3N\2CCC[NH+]4CCCC4)c5ccccc5[n+]1C

Name:

(2~{Z})-2-[(1,2-dimethylquinolin-1-ium-4-yl)methylidene]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-1,3-benzothiazole

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).