BioLiP

PDB

BioLiP

PDB CCD ID:

45Z

Number of entries in BioLiP:

Chemical formula:

C20 H9 F N4 O6

InChI:

InChI=1S/C20H9FN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H

InChIKey:

QHKCESVLSJWHFS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	[O-][N+](=O)c1ccc(Oc2ccc(F)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N
OpenEye OEToolkits 1.9.2	c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])F
ACDLabs 12.01	[O-][N+](=O)c3ccc(Oc2ccc(F)cc2Oc1c(C#N)cc([N+]([O-])=O)cc1)c(C#N)c3

Name:

2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)

ZINC:

ZINC000230570770

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).