L-aspartic acid   

GtoPdb Ligand ID: 3309

Synonyms: L-Asp | L-aspartate
Comment: This ligand entry also represents L-aspartate (CHEBI:29993), the carboxylate anion and salt form of the acid. It is in the aspartate form that the ligand is transported across cell membranes.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 100.62
Molecular weight 133.04
XLogP -3.71
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CC(C(=O)O)N
Isomeric SMILES OC(=O)C[C@@H](C(=O)O)N
InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChI Key CKLJMWTZIZZHCS-REOHCLBHSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(2S)-2-aminobutanedioic acid
International Nonproprietary Names
INN number INN
1570 aspartic acid
Synonyms
L-Asp | L-aspartate
Comments
This ligand entry also represents L-aspartate (CHEBI:29993), the carboxylate anion and salt form of the acid. It is in the aspartate form that the ligand is transported across cell membranes.
Database Links
CAS Registry No. 56-84-8 (source: Scifinder)
ChEBI CHEBI:17053
ChEMBL Ligand CHEMBL274323
DrugBank Ligand DB00128
DrugCentral Ligand 1550
GtoPdb PubChem SID 135651597
Immunopaedia Search aspartate
PubChem CID 5960
RCSB PDB Ligand IAS, ASP
Search Google for chemical match using the InChIKey CKLJMWTZIZZHCS-REOHCLBHSA-N
Search Google for chemicals with the same backbone CKLJMWTZIZZHCS
Search PubMed clinical trials aspartic acid
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Search UniChem for chemical match using the InChIKey CKLJMWTZIZZHCS-REOHCLBHSA-N
Search UniChem for chemicals with the same backbone CKLJMWTZIZZHCS
Wikipedia L-Aspartic_Acid

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Tocris
L-Aspartic acid
Cat. No. 0214