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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@] ...
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Standard InChI InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)1 ...
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Standard InChI Key JHYVWAMMAMCUIR-VQNLDRKJSA-N

Structural Alerts

There are no structural alerts for CHEMBL1221692

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

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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