BioLiP

PDB

BioLiP

PDB CCD ID:

3X6

Number of entries in BioLiP:

Chemical formula:

C21 H16 Cl N3 O4

InChI:

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

InChIKey:

QQWLDKMLZHRQRI-ONEGZZNKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(\C=C\C#N)c1
ACDLabs 12.01	N#C\C=C\c3cc(Oc2ccccc2OCCN1C=CC(=O)NC1=O)cc(Cl)c3
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C=CC#N
CACTVS 3.385	Clc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(C=CC#N)c1
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)/C=C/C#N

Name:

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

ChEMBL:

CHEMBL3342966

ZINC:

ZINC000222275052

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).