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BioLiP

PDB CCD ID: 250
Number of entries in BioLiP: 7
Chemical formula: C9 H20 N2 O5 S
InChI: InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)/t9-/m1/s1
InChIKey: GIZQLVPDAOBAFN-SECBINFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)CC(O)CN1CCN(CCO)CC1
OpenEye OEToolkits 1.5.0C1CN(CCN1CCO)CC(CS(=O)(=O)O)O
OpenEye OEToolkits 1.5.0C1CN(CCN1CCO)C[C@H](CS(=O)(=O)O)O
CACTVS 3.341OCCN1CCN(CC1)C[CH](O)C[S](O)(=O)=O
CACTVS 3.341OCCN1CCN(CC1)C[C@@H](O)C[S](O)(=O)=O
Name:(2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
ZINC: ZINC000095953051
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)(download the PDF file).
  • 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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