BioLiP

PDB

BioLiP

PDB CCD ID:

A1AHK

Number of entries in BioLiP:

Chemical formula:

C22 H18 F3 N5 O

InChI:

InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)

InChIKey:

LSYANGLAZUZYFX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)C1(CC1)c2ccc(CC(=O)Nc3ccn(Cc4ccc(cn4)C#N)n3)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(=O)Nc2ccn(n2)Cc3ccc(cn3)C#N)C4(CC4)C(F)(F)F
ACDLabs 12.01	FC(F)(F)C1(CC1)c1ccc(cc1)CC(=O)Nc1ccn(Cc2ncc(C#N)cc2)n1

Name:

N-{1-[(5-cyanopyridin-2-yl)methyl]-1H-pyrazol-3-yl}-2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetamide

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).