BioLiP

PDB

BioLiP

PDB CCD ID:

3KQ

Number of entries in BioLiP:

Chemical formula:

C24 H22 Cl2 N2 O5

InChI:

InChI=1S/C24H22Cl2N2O5/c1-31-21-9-8-16(20(29)10-17-18(25)12-27-13-19(17)26)23(24(21)32-2)33-14-22(30)28-11-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,28,30)

InChIKey:

QAWMQQLOQHCIJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)NCc3ccccc3)c1OC
OpenEye OEToolkits 1.7.6	COc1ccc(c(c1OC)OCC(=O)NCc2ccccc2)C(=O)Cc3c(cncc3Cl)Cl
ACDLabs 12.01	Clc1c(c(Cl)cnc1)CC(=O)c3ccc(OC)c(OC)c3OCC(=O)NCc2ccccc2

Name:

N-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-dimethoxyphenoxy}acetamide

ChEMBL:

CHEMBL3315083

ZINC:

ZINC000114779208

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).