BioLiP

PDB

BioLiP

PDB CCD ID:

7WF

Number of entries in BioLiP:

Chemical formula:

C10 H22 N2 O8 S2

InChI:

InChI=1S/C10H22N2O8S2/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20)/t9-,10?/m1/s1

InChIKey:

LVQFQZZGTZFUNF-YHMJZVADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1CN(CCN1CC(CS(=O)(=O)O)O)CC(CS(=O)(=O)O)O
OpenEye OEToolkits 2.0.6	C1CN(CCN1C[C@H](CS(=O)(=O)O)O)CC(CS(=O)(=O)O)O
CACTVS 3.385	O[CH](CN1CCN(CC1)CC(O)C[S](O)(=O)=O)C[S](O)(=O)=O
CACTVS 3.385	O[C@H](CN1CCN(CC1)CC(O)C[S](O)(=O)=O)C[S](O)(=O)=O

Name:

2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;
POPSO

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).