SEQ2FUN

BioLiP

PDB CCD ID: NES
Number of entries in BioLiP: 7
Chemical formula: C6 H15 N O6 S
InChI: InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)
InChIKey: JOCBASBOOFNAJA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)CCNC(CO)(CO)CO
OpenEye OEToolkits 1.5.0C(CS(=O)(=O)O)NC(CO)(CO)CO
CACTVS 3.341OCC(CO)(CO)NCC[S](O)(=O)=O
Name:2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID
DrugBank: DB02371
ZINC: ZINC000001530141
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).