BioLiP

PDB

BioLiP

PDB CCD ID:

5J4

Number of entries in BioLiP:

Chemical formula:

C14 H9 N3 O S2

InChI:

InChI=1S/C14H9N3OS2/c18-12-7-19-13(17-12)14-16-10-5-4-9(6-11(10)20-14)15-8-2-1-3-8/h1-7,15,18H

InChIKey:

AMUPGDQXMKYKJQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc2c(cc1NC3=CC=C3)sc(n2)c4nc(cs4)O
CACTVS 3.385	Oc1csc(n1)c2sc3cc(NC4=CC=C4)ccc3n2
ACDLabs 12.01	c1(ccc3c(c1)sc(c2scc(n2)O)n3)NC4=CC=C4

Name:

2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol

ZINC:

ZINC000584904764

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).