BioLiP

PDB

BioLiP

PDB CCD ID:

WDT

Number of entries in BioLiP:

Chemical formula:

C12 H9 N O5 S

InChI:

InChI=1S/C12H9NO5S/c14-12-8-10(6-7-11(12)13(15)16)19(17,18)9-4-2-1-3-5-9/h1-8,14H

InChIKey:

MPJBDZGASMKZSN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cc(ccc1[N+]([O-])=O)[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 1.9.2	c1ccc(cc1)S(=O)(=O)c2ccc(c(c2)O)[N+](=O)[O-]
ACDLabs 12.01	O=S(=O)(c1ccccc1)c2cc(O)c([N+]([O-])=O)cc2

Name:

2-nitro-5-(phenylsulfonyl)phenol

ZINC:

ZINC000000091871

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).