BioLiP

PDB

BioLiP

PDB CCD ID:

A1JB2

Number of entries in BioLiP:

Chemical formula:

C23 H24 N6 O7 S2

InChI:

InChI=1S/C23H24N6O7S2/c1-27(2)17-5-6-20(23-22(17)25-36-26-23)37(32,33)28-8-10-29(11-9-28)38(34,35)21-13-19(31)18(30)12-16(21)15-4-3-7-24-14-15/h3-7,12-14,30-31H,8-11H2,1-2H3

InChIKey:

DEHSUWFLXFTDPH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(c2c1non2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)c4cc(c(cc4c5cccnc5)O)O
CACTVS 3.385	CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4cc(O)c(O)cc4c5cccnc5

Name:

4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonyl-5-pyridin-3-yl-benzene-1,2-diol;
DEHSUWFLXFTDPH-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).