BioLiP

PDB

BioLiP

PDB CCD ID:

A1BQ9

Number of entries in BioLiP:

Chemical formula:

C16 H14 F2 N4 O

InChI:

InChI=1S/C16H14F2N4O/c1-22-12-7-3-2-6-11(12)14(21-22)15(23)20-10-16(17,18)13-8-4-5-9-19-13/h2-9H,10H2,1H3,(H,20,23)

InChIKey:

CKEMLAIIJWKKOM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(C(=O)NCC(F)(F)c2ccccn2)c3ccccc13
ACDLabs 14.52	FC(F)(CNC(=O)c1nn(C)c2ccccc21)c1ccccn1
OpenEye OEToolkits 3.1.0.0	Cn1c2ccccc2c(n1)C(=O)NCC(c3ccccn3)(F)F

Name:

N-[2,2-difluoro-2-(pyridin-2-yl)ethyl]-1-methyl-1H-indazole-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).