BioLiP

PDB

BioLiP

PDB CCD ID:

7OF

Number of entries in BioLiP:

Chemical formula:

C13 H9 Cl F3 N3 O

InChI:

InChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+

InChIKey:

DHQKLWKZSFCKTA-YBFXNURJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ncc1CN2C=CC=CC2=NC(=O)C(F)(F)F)Cl
OpenEye OEToolkits 2.0.7	c1cc(ncc1CN\2C=CC=C/C2=N\C(=O)C(F)(F)F)Cl
CACTVS 3.385	FC(F)(F)C(=O)N=C1C=CC=CN1Cc2ccc(Cl)nc2

Name:

(~{N}~{E})-~{N}-[1-[(6-chloranylpyridin-3-yl)methyl]pyridin-2-ylidene]-2,2,2-tris(fluoranyl)ethanamide

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).