BioLiP

PDB

BioLiP

PDB CCD ID:

VRY

Number of entries in BioLiP:

Chemical formula:

C10 H10 Cl N3 O

InChI:

InChI=1S/C10H10ClN3O/c1-15-9-3-2-8(10(11)4-9)5-14-7-12-6-13-14/h2-4,6-7H,5H2,1H3

InChIKey:

PFSTZWZOSJGLKK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1cc(Cl)c(Cn2cncn2)cc1
CACTVS 3.385	COc1ccc(Cn2cncn2)c(Cl)c1
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1)Cl)Cn2cncn2

Name:

1-[(2-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole

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).