BioLiP

PDB

BioLiP

PDB CCD ID:

7XV

Number of entries in BioLiP:

Chemical formula:

C18 H22 N4 O2

InChI:

InChI=1S/C18H22N4O2/c1-13(2)10-16-20-21-17-11-19-12-18(22(16)17)24-9-8-14-6-4-5-7-15(14)23-3/h4-7,11-13H,8-10H2,1-3H3

InChIKey:

VHLGQXDYVLGVOI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)Cc1nnc2n1c(cnc2)OCCc3ccccc3OC
ACDLabs 12.01	n12c(cncc1nnc2CC(C)C)OCCc3ccccc3OC
CACTVS 3.385	COc1ccccc1CCOc2cncc3nnc(CC(C)C)n23

Name:

5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine

ChEMBL:

CHEMBL4074798

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).