SEQ2FUN

BioLiP

PDB CCD ID: EP1
Number of entries in BioLiP: 14
Chemical formula: C9 H20 N2 O4 S
InChI: InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)
InChIKey: OWXMKDGYPWMGEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OCCN1CCN(CCC[S](O)(=O)=O)CC1
OpenEye OEToolkits 1.5.0C1CN(CCN1CCCS(=O)(=O)O)CCO
ACDLabs 10.04O=S(=O)(O)CCCN1CCN(CCO)CC1
Name:3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC ACID
ZINC: ZINC000019370281
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).