BioLiP

PDB

BioLiP

PDB CCD ID:

EUB

Number of entries in BioLiP:

Chemical formula:

C15 H11 N3 O S

InChI:

InChI=1S/C15H11N3OS/c16-8-10-1-3-11(4-2-10)9-19-12-5-6-13-14(7-12)20-15(17)18-13/h1-7H,9H2,(H2,17,18)

InChIKey:

ZIROAUYIWZSHKG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1COc2ccc3c(c2)sc(n3)N)C#N
CACTVS 3.385	Nc1sc2cc(OCc3ccc(cc3)C#N)ccc2n1

Name:

4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile

ChEMBL:

CHEMBL4468228

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).