CJ-15,801   

GtoPdb Ligand ID: 10610

Synonyms: CJ-15801
Comment: CJ-15,801 is a novel antibiotic, isolated from the fermentation broth of the fungus, Seimatosporium [2]. It is a structural analogue of pantothenic acid. The compound inhibits the growth of drug resistant strains of Staphylococcus aureus and also has antimalarial activity [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 106.86
Molecular weight 217.1
XLogP -1.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC([C@H](C(=O)N/C=C/C(=O)O)O)(C)C
Isomeric SMILES OCC([C@H](C(=O)N/C=C/C(=O)O)O)(C)C
InChI InChI=1S/C9H15NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h3-4,7,11,14H,5H2,1-2H3,(H,10,15)(H,12,13)/b4-3+/t7-/m0/s1
InChI Key HWKKTJQAKVPKTK-SDLBARTOSA-N
Classification
Compound class Natural product or derivative
Ligand families/groups Antimalarial ligands
IUPAC Name
(E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid
Synonyms
CJ-15801
Database Links
GtoPdb PubChem SID 404859057
PubChem CID 6917384
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