BioLiP

PDB

BioLiP

PDB CCD ID:

OB0

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O6 S2

InChI:

InChI=1S/C16H19N3O6S2/c17-12-1-3-13(4-2-12)26(22,23)18-7-9-19(10-8-18)27(24,25)14-5-6-15(20)16(21)11-14/h1-6,11,20-21H,7-10,17H2

InChIKey:

AWUAPCWPGNYJRR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(O)c(O)c3
OpenEye OEToolkits 2.0.7	c1cc(ccc1N)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c(c3)O)O
ACDLabs 12.01	O=S(=O)(c1cc(O)c(O)cc1)N1CCN(CC1)S(=O)(=O)c1ccc(N)cc1

Name:

4-[4-(4-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-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).