BioLiP

PDB

BioLiP

PDB CCD ID:

A1JB0

Number of entries in BioLiP:

Chemical formula:

C19 H21 N5 O7 S2

InChI:

InChI=1S/C19H21N5O7S2/c25-15-4-2-13(12-16(15)26)32(27,28)23-8-10-24(11-9-23)33(29,30)17-5-3-14(22-6-1-7-22)18-19(17)21-31-20-18/h2-5,12,25-26H,1,6-11H2

InChIKey:

HIINGPSSMGMGTI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1O)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(N4CCC4)c5nonc35
OpenEye OEToolkits 2.0.7	c1cc(c(cc1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c4c3non4)N5CCC5)O)O

Name:

4-[4-[[7-(azetidin-1-yl)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol;
HIINGPSSMGMGTI-UHFFFAOYSA-N

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).