BioLiP

PDB

BioLiP

PDB CCD ID:

VQ0

Number of entries in BioLiP:

Chemical formula:

C19 H12 Cl3 N3 O4

InChI:

InChI=1S/C19H12Cl3N3O4/c20-12-1-2-16(29-14-6-11(9-23)5-13(21)7-14)17(8-12)28-4-3-25-10-15(22)18(26)24-19(25)27/h1-2,5-8,10H,3-4H2,(H,24,26,27)

InChIKey:

MPBULEIWOAXAKX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=C(Cl)C(=O)NC3=O)c1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cl)OCCN2C=C(C(=O)NC2=O)Cl)Oc3cc(cc(c3)Cl)C#N
ACDLabs 12.01	N#Cc1cc(cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1C=C(Cl)C(=O)NC1=O

Name:

3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile

ChEMBL:

CHEMBL1923482

ZINC:

ZINC000073156487

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).