(S)-5-fluorowillardiine   Click here for help

GtoPdb Ligand ID: 4070

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 217.05
XLogP -2.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(Cn1cc(F)c(=O)[nH]c1=O)N
Isomeric SMILES OC(=O)[C@H](Cn1cc(F)c(=O)[nH]c1=O)N
InChI InChI=1S/C7H8FN3O4/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 DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-amino-3-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid
Database Links Click here for help
CAS Registry No. 140187-23-1 (source: Scifinder)
ChEBI CHEBI:42549
ChEMBL Ligand CHEMBL123132
DrugBank Ligand DB02966
GtoPdb PubChem SID 178100893
PubChem CID 126569
RCSB PDB Ligand FWD
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