BioLiP

PDB

BioLiP

PDB CCD ID:

1YQ

Number of entries in BioLiP:

Chemical formula:

C21 H16 Cl N3 O4

InChI:

InChI=1S/C21H16ClN3O4/c22-16-6-7-18(29-17-5-1-3-15(13-17)4-2-9-23)19(14-16)28-12-11-25-10-8-20(26)24-21(25)27/h1-8,10,13-14H,11-12H2,(H,24,26,27)/b4-2+

InChIKey:

AXHHDHSEUVTPBV-DUXPYHPUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(Oc2cccc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)Oc2ccc(cc2OCCN3C=CC(=O)NC3=O)Cl)C=CC#N
ACDLabs 12.01	N#C\C=C\c3cc(Oc2ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)ccc3
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)Oc2ccc(cc2OCCN3C=CC(=O)NC3=O)Cl)/C=C/C#N
CACTVS 3.385	Clc1ccc(Oc2cccc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1

Name:

(2E)-3-(3-{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

ChEMBL:

CHEMBL1923489

ZINC:

ZINC000073196584

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).