BioLiP

PDB

BioLiP

PDB CCD ID:

9HK

Number of entries in BioLiP:

Chemical formula:

C13 H12 N2 O4 S

InChI:

InChI=1S/C13H12N2O4S/c14-20(18,19)13-7-3-11(4-8-13)9-10-1-5-12(6-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)

InChIKey:

BTYDYHYETOUTRB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1Cc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-]
CACTVS 3.385	N[S](=O)(=O)c1ccc(Cc2ccc(cc2)[N+]([O-])=O)cc1

Name:

4-[(4-nitrophenyl)methyl]benzenesulfonamide

ZINC:

ZINC000002848314

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).