BioLiP

PDB

BioLiP

PDB CCD ID:

VTH

Number of entries in BioLiP:

Chemical formula:

C8 H6 N2 O3

InChI:

InChI=1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3

InChIKey:

UUYPUFCWSUBTFP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(C#N)c(c1)[N](=O)=O
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1)N(=O)=O)C#N
ACDLabs 12.01	COc1ccc(C#N)c(c1)N(=O)=O

Name:

4-methoxy-2-nitrobenzonitrile

ZINC:

ZINC000001744435

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).