(S)-5-iodowillardiine   Click here for help

GtoPdb Ligand ID: 4071

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 118.18
Molecular weight 324.96
XLogP -1.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(Cn1cc(I)c(=O)[nH]c1=O)N
Isomeric SMILES OC(=O)[C@H](Cn1cc(I)c(=O)[nH]c1=O)N
InChI InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
InChI Key AXXYLTBQIQBTES-BYPYZUCNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-amino-3-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL121915
DrugBank Ligand DB02818
GtoPdb PubChem SID 178100894
PubChem CID 447196
RCSB PDB Ligand IWD
Search Google for chemical match using the InChIKey AXXYLTBQIQBTES-BYPYZUCNSA-N
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UniChem Compound Search for chemical match using the InChIKey AXXYLTBQIQBTES-BYPYZUCNSA-N
UniChem Connectivity Search for chemical match using the InChIKey AXXYLTBQIQBTES-BYPYZUCNSA-N
Wikipedia 5-Iodowillardiine

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Tocris
(S)-(-)-5-Iodowillardiine (links to external site)
Cat. No. 0307