L-aspartic acid   Click here for help

GtoPdb Ligand ID: 3309

Synonyms: L-Asp | L-aspartate
PDB Ligand
Compound class: Metabolite
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.

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2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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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
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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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 Click here for help
Compound class Metabolite
IUPAC Name Click here for help
(2S)-2-aminobutanedioic acid
International Nonproprietary Names Click here for help
INN number INN
1570 aspartic acid
Synonyms Click here for help
L-Asp | L-aspartate
Database Links Click here for help
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 ASP, IAS
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
Search PubMed titles aspartic acid
Search PubMed titles/abstracts aspartic acid
UniChem Compound Search for chemical match using the InChIKey CKLJMWTZIZZHCS-REOHCLBHSA-N
UniChem Connectivity Search for chemical match using the InChIKey CKLJMWTZIZZHCS-REOHCLBHSA-N
Wikipedia L-Aspartic_Acid

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Tocris
L-Aspartic acid (links to external site)
Cat. No. 0214