BioLiP

PDB

BioLiP

PDB CCD ID:

99K

Number of entries in BioLiP:

Chemical formula:

C11 H6 Cl F3 N4 O2

InChI:

InChI=1S/C11H6ClF3N4O2/c12-7-4-6(11(13,14)15)5-17-9(7)18-10-8(19(20)21)2-1-3-16-10/h1-5H,(H,16,17,18)

InChIKey:

OPIRLHGQOCBRTR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	[O-][N+](=O)c1cccnc1Nc2ncc(cc2Cl)C(F)(F)F
OpenEye OEToolkits 2.0.6	c1cc(c(nc1)Nc2c(cc(cn2)C(F)(F)F)Cl)[N+](=O)[O-]

Name:

3-chloranyl-~{N}-(3-nitropyridin-2-yl)-5-(trifluoromethyl)pyridin-2-amine

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).