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BioLiP

PDB CCD ID: IJ2
Number of entries in BioLiP: 1
Chemical formula: C7 H11 N O4 S
InChI: InChI=1S/C7H11NO4S/c9-13(10,11)5-3-8-6-7-2-1-4-12-7/h1-2,4,8H,3,5-6H2,(H,9,10,11)
InChIKey: HKTRCFGIKAIPHE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O[S](=O)(=O)CCNCc1occc1
ACDLabs 12.01O=S(=O)(O)CCNCc1occc1
OpenEye OEToolkits 1.7.6c1cc(oc1)CNCCS(=O)(=O)O
Name:2-[(furan-2-ylmethyl)amino]ethanesulfonic acid
ZINC: ZINC000083344379
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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