BioLiP

PDB

BioLiP

PDB CCD ID:

4H9

Number of entries in BioLiP:

Chemical formula:

C10 H10 N4 O2

InChI:

InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-10(11)12-6-13-14/h2-6H,1H3,(H2,11,12,13)

InChIKey:

MDFWUVGMSOBSKJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)C(=O)n2ncnc2N
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)C(=O)n2c(ncn2)N
ACDLabs 12.01	c2cc(C(n1ncnc1N)=O)ccc2OC

Name:

(5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone

ZINC:

ZINC000238352242

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).