BioLiP

PDB

BioLiP

PDB CCD ID:

N8K

Number of entries in BioLiP:

Chemical formula:

C25 H23 F N6 O2

InChI:

InChI=1S/C25H23FN6O2/c1-2-34-18-10-11-20(28-15-18)24-31-30-23(32(24)22-9-4-3-7-19(22)26)16-13-17(14-16)29-25(33)21-8-5-6-12-27-21/h3-12,15-17H,2,13-14H2,1H3,(H,29,33)/t16-,17-

InChIKey:

ZBRBBDJXHBEGHX-QAQDUYKDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1ccc(nc1)c2nnc(n2c3ccccc3F)C4CC(C4)NC(=O)c5ccccn5
CACTVS 3.385	CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccccn4)n2c5ccccc5F
CACTVS 3.385	CCOc1ccc(nc1)c2nnc([C@H]3C[C@@H](C3)NC(=O)c4ccccn4)n2c5ccccc5F

Name:

~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide

ChEMBL:

CHEMBL4633637

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).