BioLiP

PDB

BioLiP

PDB CCD ID:

QJZ

Number of entries in BioLiP:

Chemical formula:

C14 H12 N4 O S2

InChI:

InChI=1S/C14H12N4OS2/c1-8(19)16-14-18-11-4-3-9(7-12(11)21-14)10-5-6-15-13(17-10)20-2/h3-7H,1-2H3,(H,16,18,19)

InChIKey:

UJBQBHAEDABZIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1nc2ccc(cc2s1)c3nc(SC)ncc3)C
CACTVS 3.370	CSc1nccc(n1)c2ccc3nc(NC(C)=O)sc3c2
OpenEye OEToolkits 1.7.0	CC(=O)Nc1nc2ccc(cc2s1)c3ccnc(n3)SC

Name:

N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide

ChEMBL:

CHEMBL1615188

ZINC:

ZINC000064744201

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).