BioLiP

PDB

BioLiP

PDB CCD ID:

XT3

Number of entries in BioLiP:

Chemical formula:

C22 H22 N4 O2

InChI:

InChI=1S/C22H22N4O2/c23-13-18-8-4-5-9-21(18)28-22-11-10-16(12-20(22)27)14-26-15-19(24-25-26)17-6-2-1-3-7-17/h4-5,8-12,15,17,27H,1-3,6-7,14H2

InChIKey:

IXUICFFBXXUCFL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCCC4
CACTVS 3.385	Oc1cc(Cn2cc(nn2)C3CCCCC3)ccc1Oc4ccccc4C#N

Name:

2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile

ZINC:

ZINC000584905735

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).