BioLiP

PDB

BioLiP

PDB CCD ID:

QEE

Number of entries in BioLiP:

Chemical formula:

C15 H16 N6 O3

InChI:

InChI=1S/C15H16N6O3/c1-15(2,3)24-14(23)10-4-5-12(16-8-10)21-13(22)11(9-18-21)20-7-6-17-19-20/h4-9,22H,1-3H3

InChIKey:

XGMXSZUIWLEBQB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)OC(=O)c1ccc(nc1)n2ncc(n3ccnn3)c2O
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)c1ccc(nc1)n2c(c(cn2)n3ccnn3)O

Name:

~{tert}-butyl 6-[5-oxidanyl-4-(1,2,3-triazol-1-yl)pyrazol-1-yl]pyridine-3-carboxylate;
tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate

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).