BioLiP

PDB

BioLiP

PDB CCD ID:

H0X

Number of entries in BioLiP:

Chemical formula:

C12 H9 N3 O S

InChI:

InChI=1S/C12H9N3OS/c13-6-7-17-12-14-10(8-11(16)15-12)9-4-2-1-3-5-9/h1-5,8H,7H2,(H,14,15,16)

InChIKey:

LOXMFYYAURQRNF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1NC(=NC(=C1)c2ccccc2)SCC#N
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C2=CC(=O)NC(=N2)SCC#N
ACDLabs 12.01	C(C#N)SC=2NC(C=C(c1ccccc1)N=2)=O

Name:

[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetonitrile

ZINC:

ZINC000005154858

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).