β-Cyano-L-alanine   Click here for help

GtoPdb Ligand ID: 8859

Synonyms: 3-Cyano-L-alanine | L-beta-Cyanoalanine
PDB Ligand
Compound class: Synthetic organic
Comment: Inhibitor of cystathionine γ-lyase (CSE).
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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 87.11
Molecular weight 114.04
XLogP -3.6
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES NC(C(=O)O)CC#N
Isomeric SMILES N[C@H](C(=O)O)CC#N
InChI InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1
InChI Key BXRLWGXPSRYJDZ-VKHMYHEASA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-amino-3-cyanopropanoic acid
Synonyms Click here for help
3-Cyano-L-alanine | L-beta-Cyanoalanine
Database Links Click here for help
CAS Registry No. 6232-19-5
GtoPdb PubChem SID 252827516
PubChem CID 439742
RCSB PDB Ligand ZTK
Search Google for chemical match using the InChIKey BXRLWGXPSRYJDZ-VKHMYHEASA-N
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UniChem Compound Search for chemical match using the InChIKey BXRLWGXPSRYJDZ-VKHMYHEASA-N
UniChem Connectivity Search for chemical match using the InChIKey BXRLWGXPSRYJDZ-VKHMYHEASA-N

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MedChemExpress
β-cyano-L-Alanine (links to external site)
Cat. No. HY-125773