BioLiP

PDB

BioLiP

PDB CCD ID:

A1JBZ

Number of entries in BioLiP:

Chemical formula:

C21 H25 N5 O7 S2

InChI:

InChI=1S/C21H25N5O7S2/c27-17-6-4-15(14-18(17)28)34(29,30)25-10-12-26(13-11-25)35(31,32)19-7-5-16(20-21(19)23-33-22-20)24-8-2-1-3-9-24/h4-7,14,27-28H,1-3,8-13H2

InChIKey:

ISODZKPLYYJZLI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1O)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(N4CCCCC4)c5nonc35
OpenEye OEToolkits 2.0.7	c1cc(c(cc1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c4c3non4)N5CCCCC5)O)O

Name:

4-[4-[(7-piperidin-1-yl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol;
ISODZKPLYYJZLI-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).