BioLiP

PDB

BioLiP

PDB CCD ID:

A1AWT

Number of entries in BioLiP:

Chemical formula:

C17 H15 F3 N6 O2

InChI:

InChI=1S/C17H15F3N6O2/c1-10(17(18,19)20)26-9-22-25-14(26)12-6-3-7-13(23-12)24-15(27)11-5-4-8-21-16(11)28-2/h3-10H,1-2H3,(H,23,24,27)/t10-/m0/s1

InChIKey:

WLEICJLPZWEFTH-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(F)(F)F)n1cnnc1c2cccc(n2)NC(=O)c3cccnc3OC
OpenEye OEToolkits 2.0.7	C[C@@H](C(F)(F)F)n1cnnc1c2cccc(n2)NC(=O)c3cccnc3OC
ACDLabs 12.01	FC(F)(F)C(C)n1cnnc1c1cccc(NC(=O)c2cccnc2OC)n1
CACTVS 3.385	COc1ncccc1C(=O)Nc2cccc(n2)c3nncn3[C@@H](C)C(F)(F)F
CACTVS 3.385	COc1ncccc1C(=O)Nc2cccc(n2)c3nncn3[CH](C)C(F)(F)F

Name:

2-methoxy-N-(6-{4-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)pyridine-3-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).