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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1221692
CHEMBL1221692
Compound Name YERSINIABACTIN
ChEMBL Synonyms Yersiniabactin
Max Phase 0
Trade Names
Molecular Formula C21H27N3O4S3

Additional synonyms for CHEMBL1221692 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)([C@H](O)[C@@H]1CSC(N1)[C@H]2CSC(=N2)c3ccccc3O)C4=N[C@] ...
Download SMILES
Standard InChI InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)1 ...
Download InChI
Standard InChI Key JHYVWAMMAMCUIR-VQNLDRKJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1221692

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
481.7 481.1164 0.56 6 190.41 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 4 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.1 7.25 5 2.13 1 31 0.45

Structural Alerts

There are no structural alerts for CHEMBL1221692

Compound Cross References

ChemSpider ChemSpider:JHYVWAMMAMCUIR-VQNLDRKJSA-N
Wikipedia Yersiniabactin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1221692



ChEBI 29707
KEGG Ligand C12038
PubChem: Thomson Pharma 16553559

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/JHYVWAMMAMCUIR-VQNLDRKJSA-N spacer
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