SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C17 H12 N6 S

InChI:

InChI=1S/C17H12N6S/c18-8-12-15(11-4-2-1-3-5-11)13(9-19)17(23-16(12)20)24-10-14-21-6-7-22-14/h1-7H,10H2,(H2,20,23)(H,21,22)

InChIKey:

MUJWBVGOOQHTTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccccc3)c1C#N
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C#N

Name:

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

ChEMBL:

ZINC:

ZINC000013580865

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).