(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
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Wikipedia 5-Iodowillardiine

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