BioLiP

PDB

BioLiP

PDB CCD ID:

7AX

Number of entries in BioLiP:

Chemical formula:

C23 H17 N3 O4

InChI:

InChI=1S/C23H17N3O4/c24-15-16-5-6-17-7-8-19(14-18(17)13-16)30-21-4-2-1-3-20(21)29-12-11-26-10-9-22(27)25-23(26)28/h1-10,13-14H,11-12H2,(H,25,27,28)

InChIKey:

KULHKTUYJZTZIY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1NC(=O)N(CCOc2ccccc2Oc3ccc4ccc(cc4c3)C#N)C=C1
ACDLabs 12.01	c2c1ccc(cc1cc(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)C#N
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3ccc4ccc(cc4c3)C#N

Name:

7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile;
JLJ649

ChEMBL:

CHEMBL3983638

ZINC:

ZINC000584905080

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).