BioLiP

PDB

BioLiP

PDB CCD ID:

1YR

Number of entries in BioLiP:

Chemical formula:

C21 H15 Br Cl N3 O4

InChI:

InChI=1S/C21H15BrClN3O4/c22-15-10-14(2-1-6-24)11-17(12-15)30-18-4-3-16(23)13-19(18)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+

InChIKey:

CDXBVRNWNVMMGU-OWOJBTEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(Oc2cc(Br)cc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
OpenEye OEToolkits 1.7.6	c1cc(c(cc1Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Br)C=CC#N
OpenEye OEToolkits 1.7.6	c1cc(c(cc1Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Br)/C=C/C#N
CACTVS 3.385	Clc1ccc(Oc2cc(Br)cc(/C=C/C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
ACDLabs 12.01	N#C\C=C\c3cc(Oc2ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)cc(Br)c3

Name:

(2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile;
(E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile

ZINC:

ZINC000095920677

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).