BioLiP

PDB

BioLiP

PDB CCD ID:

4NS

Number of entries in BioLiP:

Chemical formula:

C6 H5 N O6 S

InChI:

InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)

InChIKey:

JBGHTSSFSSUKLR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1[N+](=O)[O-])OS(=O)(=O)O
CACTVS 3.341	O[S](=O)(=O)Oc1ccc(cc1)[N+]([O-])=O
ACDLabs 10.04	O=S(=O)(Oc1ccc(cc1)[N+]([O-])=O)O

Name:

4-nitrophenyl sulfate;
4-nitrophenyl hydrogen sulfate

ChEMBL:

CHEMBL609695

ZINC:

ZINC000001633996

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).