BioLiP

PDB

BioLiP

PDB CCD ID:

TFL

Number of entries in BioLiP:

Chemical formula:

C16 H17 N2 O S

InChI:

InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1

InChIKey:

NOVJJPLRUMZSDK-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	Oc3ccc1c(sc([n+]1C)c2ccc(N(C)C)cc2)c3
CACTVS 3.341	CN(C)c1ccc(cc1)c2sc3cc(O)ccc3[n+]2C
OpenEye OEToolkits 1.5.0	C[n+]1c2ccc(cc2sc1c3ccc(cc3)N(C)C)O

Name:

2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM

DrugBank:

DB08615

ZINC:

ZINC000038539054

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).