BioLiP

PDB

BioLiP

PDB CCD ID:

JMK

Number of entries in BioLiP:

Chemical formula:

C20 H20 N4 S

InChI:

InChI=1S/C20H20N4S/c1-2-6-17-16(5-1)15(13-21-17)14-23-9-11-24(12-10-23)20-22-18-7-3-4-8-19(18)25-20/h1-8,13,21H,9-12,14H2

InChIKey:

RCRIPVWIXYCQFS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1CN(CCN1Cc2c[nH]c3ccccc23)c4sc5ccccc5n4
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)CN3CCN(CC3)c4nc5ccccc5s4

Name:

2-[4-(1~{H}-indol-3-ylmethyl)piperazin-1-yl]-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).