BioLiP

PDB

BioLiP

PDB CCD ID:

UHZ

Number of entries in BioLiP:

Chemical formula:

C8 H7 N O6 S

InChI:

InChI=1S/C8H7NO6S/c1-16(13,14)15-8-4-6(5-10)2-3-7(8)9(11)12/h2-5H,1H3

InChIKey:

RCBIWLRDSYSENV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)Oc1cc(ccc1[N+](=O)[O-])C=O
CACTVS 3.385	C[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-])=O

Name:

(5-methanoyl-2-nitro-phenyl) methanesulfonate

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).