BioLiP

PDB

BioLiP

PDB CCD ID:

Y5X

Number of entries in BioLiP:

Chemical formula:

C12 H7 Cl F N3 O3

InChI:

InChI=1S/C12H7ClFN3O3/c13-11-2-1-9(17(19)20)4-10(11)12(18)16-8-3-7(14)5-15-6-8/h1-6H,(H,16,18)

InChIKey:

YYVSYARVIWSRBD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2cc(cnc2)F)Cl
ACDLabs 12.01	O=C(Nc1cc(F)cnc1)c1cc(ccc1Cl)[N+]([O-])=O
CACTVS 3.385	[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2cncc(F)c2

Name:

2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide

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).