(S)-4C3HPG   Click here for help

GtoPdb Ligand ID: 1374

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 3
Topological polar surface area 120.85
Molecular weight 211.05
XLogP -2.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(c1ccc(c(c1)O)C(=O)O)C(=O)O
Isomeric SMILES N[C@@H](c1ccc(c(c1)O)C(=O)O)C(=O)O
InChI InChI=1S/C9H9NO5/c10-7(9(14)15)4-1-2-5(8(12)13)6(11)3-4/h1-3,7,11H,10H2,(H,12,13)(H,14,15)/t7-/m0/s1
InChI Key GXZSAQLJWLCLOX-ZETCQYMHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(1S)-1-amino-2-hydroxy-2-oxoethyl]-2-hydroxybenzoic acid
Database Links Click here for help
BindingDB Ligand 50053585
CAS Registry No. 85148-82-9 (source: Scifinder)
ChEMBL Ligand CHEMBL39372
GtoPdb PubChem SID 135650425
PubChem CID 5311455
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