BioLiP

PDB

BioLiP

PDB CCD ID:

A1JF8

Number of entries in BioLiP:

Chemical formula:

C15 H15 F N4 O3

InChI:

InChI=1S/C15H15FN4O3/c16-10-5-6-11(13(7-10)20(22)23)15(21)17-14-8-12(18-19-14)9-3-1-2-4-9/h5-9H,1-4H2,(H2,17,18,19,21)

InChIKey:

CQBSPGYQXPGRJJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	[O-][N+](=O)c1cc(F)ccc1C(=O)Nc2cc([nH]n2)C3CCCC3
OpenEye OEToolkits 2.0.7	c1cc(c(cc1F)[N+](=O)[O-])C(=O)Nc2cc([nH]n2)C3CCCC3

Name:

~{N}-(5-cyclopentyl-1~{H}-pyrazol-3-yl)-4-fluoranyl-2-nitro-benzamide

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).