BioLiP

PDB

BioLiP

PDB CCD ID:

8NE

Number of entries in BioLiP:

Chemical formula:

C8 H8 F3 N2

InChI:

InChI=1S/C8H7F3N2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H3,12,13)/p+1

InChIKey:

XFLGYXVBXUAGQV-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(=[NH2+])N)C(F)(F)F
CACTVS 3.385	NC(=[NH2+])c1ccc(cc1)C(F)(F)F

Name:

[azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium

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).