BioLiP

PDB

BioLiP

PDB CCD ID:

UKJ

Number of entries in BioLiP:

Chemical formula:

C13 H7 Br F3 N O5 S

InChI:

InChI=1S/C13H7BrF3NO5S/c14-7-3-8(15)5-9(4-7)23-12-2-1-10(6-11(12)18(19)20)24(21,22)13(16)17/h1-6,13H

InChIKey:

DRYZYPGPBXQGKZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	[O-][N+](c1c(ccc(c1)S(C(F)F)(=O)=O)Oc2cc(Br)cc(c2)F)=O
CACTVS 3.385	[O-][N+](=O)c1cc(ccc1Oc2cc(F)cc(Br)c2)[S](=O)(=O)C(F)F
OpenEye OEToolkits 2.0.7	c1cc(c(cc1S(=O)(=O)C(F)F)[N+](=O)[O-])Oc2cc(cc(c2)Br)F

Name:

1-(3-bromo-5-fluorophenoxy)-4-[(difluoromethyl)sulfonyl]-2-nitrobenzene

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).