BioLiP

PDB

BioLiP

PDB CCD ID:

M9A

Number of entries in BioLiP:

Chemical formula:

C23 H16 F N3 O4

InChI:

InChI=1S/C23H16FN3O4/c24-17-12-16-11-15(14-25)5-6-18(16)21(13-17)31-20-4-2-1-3-19(20)30-10-9-27-8-7-22(28)26-23(27)29/h1-8,11-13H,9-10H2,(H,26,28,29)

InChIKey:

CZZSYVLCOGCXLL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c4ccc(cc4c1)C#N
ACDLabs 12.01	c4(C#N)ccc1c(cc(cc1Oc3ccccc3OCCN2C=CC(NC2=O)=O)F)c4
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc(cc4c3ccc(c4)C#N)F

Name:

5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile

ChEMBL:

CHEMBL3342990

ZINC:

ZINC000299820856

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).