BioLiP

PDB

BioLiP

PDB CCD ID:

N2F

Number of entries in BioLiP:

Chemical formula:

C11 H9 N O5 S

InChI:

InChI=1S/C11H9NO5S/c1-8-2-4-9(5-3-8)18(15,16)11-7-6-10(17-11)12(13)14/h2-7H,1H3

InChIKey:

GAUHIPWCDXOLCZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)S(=O)(=O)c2ccc(o2)[N+](=O)[O-]
ACDLabs 12.01	O=[N+]([O-])c1oc(cc1)S(=O)(=O)c2ccc(cc2)C
CACTVS 3.385	Cc1ccc(cc1)[S](=O)(=O)c2oc(cc2)[N+]([O-])=O

Name:

2-[(4-methylphenyl)sulfonyl]-5-nitrofuran;
NSC697923

ChEMBL:

CHEMBL1698008

ZINC:

ZINC000001860216

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).