BioLiP

PDB

BioLiP

PDB CCD ID:

A1JBW

Number of entries in BioLiP:

Chemical formula:

C18 H21 N5 O7 S2

InChI:

InChI=1S/C18H21N5O7S2/c1-21(2)13-4-6-16(18-17(13)19-30-20-18)32(28,29)23-9-7-22(8-10-23)31(26,27)12-3-5-14(24)15(25)11-12/h3-6,11,24-25H,7-10H2,1-2H3

InChIKey:

KCVKYCDMYIAMQJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(c2c1non2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)c4ccc(c(c4)O)O
CACTVS 3.385	CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(O)c(O)c4

Name:

4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol

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).