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- ChemComp-ETV: 4-AMINO-5-FLUORO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: ETV
NameName: 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one
Synonyms: 5-FLUORO-(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; (-)-BETA-2',3'-DIDEOXY-5-FLUORO-3'-THIACYTIDINE; EMTRICITABINE; EMTRIVA
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C8H10FN3O3S / Number of atoms: 26 / Formula weight: 247.247 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: ETV
History
Create componentOct 26, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04FC=1C(=NC(=O)N(C=1)C2OC(SC2)CO)N
CACTVS 3.341NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO)O2
OpenEye OEToolkits 1.5.0C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2
OpenEye OEToolkits 1.5.0C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F

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InChI

InChI 1.03InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1

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InChIKey

InChI 1.03XQSPYNMVSIKCOC-NTSWFWBYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.04-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

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PDB entries

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PDB-2no6:
C4S dCK variant of dCK in complex with FTC+ADP

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