BioLiP

PDB

BioLiP

PDB CCD ID:

A1H1S

Number of entries in BioLiP:

Chemical formula:

C17 H12 N6 O S

InChI:

InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)

InChIKey:

OFHKDLYFKPBXER-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C#N)O
CACTVS 3.385	Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccc(O)cc3)c1C#N

Name:

2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

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).