BioLiP

PDB

BioLiP

PDB CCD ID:

2XK

Number of entries in BioLiP:

Chemical formula:

C17 H14 N2 O5

InChI:

InChI=1S/C17H14N2O5/c1-23-16-8-13(14(19(21)22)9-17(16)24-2)7-15(20)12-5-3-11(10-18)4-6-12/h3-6,8-9H,7H2,1-2H3

InChIKey:

IDNLSCLFQWBBHS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	COc1cc(c(cc1OC)[N+](=O)[O-])CC(=O)c2ccc(cc2)C#N
ACDLabs 12.01	N#Cc1ccc(cc1)C(=O)Cc2c(cc(OC)c(OC)c2)[N+]([O-])=O
CACTVS 3.385	COc1cc(CC(=O)c2ccc(cc2)C#N)c(cc1OC)[N+]([O-])=O

Name:

4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile

ZINC:

ZINC000098208348

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).