BioLiP

PDB

BioLiP

PDB CCD ID:

A1L3C

Number of entries in BioLiP:

Chemical formula:

C17 H19 F2 N3 O2

InChI:

InChI=1S/C17H19F2N3O2/c1-5-9-22-14-11(7-6-8-12(14)24-16(18)19)15(21-22)20-13(23)10-17(2,3)4/h1,6-8,16H,9-10H2,2-4H3,(H,20,21,23)

InChIKey:

GKEXCIJSZUBAKE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)CC(=O)Nc1nn(CC#C)c2c(OC(F)F)cccc12
OpenEye OEToolkits 2.0.7	CC(C)(C)CC(=O)Nc1c2cccc(c2n(n1)CC#C)OC(F)F

Name:

~{N}-[7-[bis(fluoranyl)methoxy]-1-prop-2-ynyl-indazol-3-yl]-3,3-dimethyl-butanamide

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).