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BioLiP

PDB CCD ID: 7WF
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1CN(CCN1CC(CS(=O)(=O)O)O)CC(CS(=O)(=O)O)O
OpenEye OEToolkits 2.0.6C1CN(CCN1C[C@H](CS(=O)(=O)O)O)CC(CS(=O)(=O)O)O
CACTVS 3.385O[CH](CN1CCN(CC1)CC(O)C[S](O)(=O)=O)C[S](O)(=O)=O
CACTVS 3.385O[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, Peter L 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).

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