alafosfalin   Click here for help

GtoPdb Ligand ID: 9503

Synonyms: alaphosphin
PDB Ligand
Compound class: Peptide
Comment: Alafosfalin is a phosphonodipeptide with antibacterial and antifungal properties [1].

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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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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.

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/)

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Canonical SMILES CC(P(=O)(O)O)NC(=O)C(N)C
Isomeric SMILES C[C@@H](P(=O)(O)O)NC(=O)[C@@H](N)C
InChI InChI=1S/C5H13N2O4P/c1-3(6)5(8)7-4(2)12(9,10)11/h3-4H,6H2,1-2H3,(H,7,8)(H2,9,10,11)/t3-,4+/m0/s1
InChI Key BHAYDBSYOBONRV-IUYQGCFVSA-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 Peptide
IUPAC Name Click here for help
[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]phosphonic acid
International Nonproprietary Names Click here for help
INN number INN
4540 alafosfalin
Synonyms Click here for help
alaphosphin
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Alafosfalin
Other databases
GtoPdb PubChem SID 329968442
PubChem CID 71957
RCSB PDB Ligand AFS
Search Google for chemical match using the InChIKey BHAYDBSYOBONRV-IUYQGCFVSA-N
Search Google for chemicals with the same backbone BHAYDBSYOBONRV
Search PubMed clinical trials alafosfalin
Search PubMed titles alafosfalin
Search PubMed titles/abstracts alafosfalin
UniChem Compound Search for chemical match using the InChIKey BHAYDBSYOBONRV-IUYQGCFVSA-N
UniChem Connectivity Search for chemical match using the InChIKey BHAYDBSYOBONRV-IUYQGCFVSA-N

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MedChemExpress
Alafosfalin (links to external site)
Cat. No. HY-119881