BioLiP

PDB

BioLiP

PDB CCD ID:

A1CW8

Number of entries in BioLiP:

Chemical formula:

C9 H10 N2 S

InChI:

InChI=1S/C9H10N2S/c1-6-3-4-7-8(5-6)12-9(10)11(7)2/h3-5,10H,1-2H3/b10-9+

InChIKey:

PMACKGVXHRBIPC-MDZDMXLPSA-N

SMILES:

Software	SMILES
ACDLabs 14.52 OpenEye OEToolkits 3.1.0.0	Cc1ccc2c(c1)SC(=N)N2C
OpenEye OEToolkits 3.1.0.0	[H]/N=C/1\N(c2ccc(cc2S1)C)C
CACTVS 3.385	CN1C(=N)Sc2cc(C)ccc12

Name:

(2E)-3,6-dimethyl-1,3-benzothiazol-2(3H)-imine

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).