DL-threo-β-hydroxyaspartate   Click here for help

GtoPdb Ligand ID: 4497

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 3
Topological polar surface area 120.85
Molecular weight 149.03
XLogP -4.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(C(C(=O)O)N)O
Isomeric SMILES OC(=O)[C@H]([C@@H](C(=O)O)N)O
InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1
InChI Key YYLQUHNPNCGKJQ-LWMBPPNESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,3S)-2-amino-3-hydroxybutanedioic acid
Database Links Click here for help
CAS Registry No. 7298-99-9 (source: Scifinder)
ChEMBL Ligand CHEMBL1231330
GtoPdb PubChem SID 178101225
PubChem CID 443239
RCSB PDB Ligand BHD
Search Google for chemical match using the InChIKey YYLQUHNPNCGKJQ-LWMBPPNESA-N
Search Google for chemicals with the same backbone YYLQUHNPNCGKJQ
UniChem Compound Search for chemical match using the InChIKey YYLQUHNPNCGKJQ-LWMBPPNESA-N
UniChem Connectivity Search for chemical match using the InChIKey YYLQUHNPNCGKJQ-LWMBPPNESA-N
Wikipedia 3-Hydroxyaspartic acid

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Tocris
L-(-)-threo-3-Hydroxyaspartic acid (links to external site)
Cat. No. 0183