BioLiP

PDB

BioLiP

PDB CCD ID:

J4D

Number of entries in BioLiP:

Chemical formula:

C13 H5 F5 N4 O8 S

InChI:

InChI=1S/C13H5F5N4O8S/c14-6-7(15)9(17)11(10(18)8(6)16)20-13(24)19-4-1-3(31(29,30)22(27)28)2-5(12(4)23)21(25)26/h1-2,23H,(H2,19,20,24)

InChIKey:

MOCQKRDJRULJNL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)([N+]([O-])=O)c1cc(c(O)c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1)[N+]([O-])=O
CACTVS 3.385	Oc1c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc(cc1[N+]([O-])=O)[S](=O)(=O)[N+]([O-])=O
OpenEye OEToolkits 2.0.7	c1c(cc(c(c1NC(=O)Nc2c(c(c(c(c2F)F)F)F)F)O)[N+](=O)[O-])S(=O)(=O)[N+](=O)[O-]

Name:

N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea

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).