BioLiP

PDB

BioLiP

PDB CCD ID:

XTV

Number of entries in BioLiP:

Chemical formula:

C19 H16 N4 O2

InChI:

InChI=1S/C19H16N4O2/c20-10-15-3-1-2-4-18(15)25-19-8-5-13(9-17(19)24)11-23-12-16(21-22-23)14-6-7-14/h1-5,8-9,12,14,24H,6-7,11H2

InChIKey:

LHTWMYAWMSNPIN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4
CACTVS 3.385	Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4C#N

Name:

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

ZINC:

ZINC000584905744

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).