BioLiP

PDB

BioLiP

PDB CCD ID:

VFW

Number of entries in BioLiP:

Chemical formula:

C22 H25 N5 O3

InChI:

InChI=1S/C22H25N5O3/c1-3-18-6-4-5-7-20(18)30-14-22(29)26(13-21(28)23-2)12-17-8-10-19(11-9-17)27-16-24-15-25-27/h4-11,15-16H,3,12-14H2,1-2H3,(H,23,28)

InChIKey:

DUJWKHCSHDYNGS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1ccccc1OCC(=O)N(Cc2ccc(cc2)n3cncn3)CC(=O)NC
CACTVS 3.385	CCc1ccccc1OCC(=O)N(CC(=O)NC)Cc2ccc(cc2)n3cncn3

Name:

2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide

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).