BioLiP

PDB

BioLiP

PDB CCD ID:

Q9Y

Number of entries in BioLiP:

Chemical formula:

C9 H16 N4 O2

InChI:

InChI=1S/C9H16N4O2/c1-6(2)4-5-13-7(8(14)10-3)9(15)11-12-13/h6,15H,4-5H2,1-3H3,(H,10,14)

InChIKey:

DKBFJEZTUMLWCW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1n(CCC(C)C)nnc1O
OpenEye OEToolkits 2.0.6	CC(C)CCn1c(c(nn1)O)C(=O)NC

Name:

~{N}-methyl-3-(3-methylbutyl)-5-oxidanyl-1,2,3-triazole-4-carboxamide

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).