taurine   Click here for help

GtoPdb Ligand ID: 2379

PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 88.77
Molecular weight 125.01
XLogP -1.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCS(=O)(=O)O
Isomeric SMILES NCCS(=O)(=O)O
InChI InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChI Key XOAAWQZATWQOTB-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
2-aminoethanesulfonic acid
International Nonproprietary Names Click here for help
INN number INN
6171 taurine
Database Links Click here for help
CAS Registry No. 107-35-7 (source: DrugBank)
ChEBI CHEBI:15891
ChEMBL Ligand CHEMBL239243
DrugBank Ligand DB01956
DrugCentral Ligand 4486
GtoPdb PubChem SID 135651575
PubChem CID 1123
RCSB PDB Ligand TAU
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Wikipedia Taurine

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Tocris
Taurine
Cat. No. 0209