BioLiP

PDB

BioLiP

PDB CCD ID:

TFX

Number of entries in BioLiP:

Chemical formula:

C17 H19 N2 S

InChI:

InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1

InChIKey:

FXEKRIDRIFBJOR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN(C)c1ccc(cc1)c2sc3cc(C)ccc3[n+]2C
OpenEye OEToolkits 1.7.0	Cc1ccc2c(c1)sc([n+]2C)c3ccc(cc3)N(C)C
ACDLabs 12.01	s2c1cc(ccc1[n+](c2c3ccc(N(C)C)cc3)C)C

Name:

2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium;
Thioflavin T

ChEMBL:

CHEMBL57267

ZINC:

ZINC000003861628

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).