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- ChemComp-TFO: [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYLPHOSPHONIC ACID -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TFO
NameName: [2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methylphosphonic acid
Synonyms: TENOFOVIR
Commentmedication, antiretroviral*YM

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Chemical information

Composition
Formula: C9H14N5O4P / Number of atoms: 33 / Formula weight: 287.212 / Formal charge: 0
Others

1t03

DA

Type: DNA LINKING / PDB classification: ATOMN / One letter code: A / Three letter code: TFO / Model coordinates PDB-ID: 1T03 / Parent comp.: DA
History
Create componentApr 21, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / Metabolights / 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 10.04O=P(O)(O)COC(C)Cn1c2ncnc(c2nc1)N
CACTVS 3.341C[CH](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(Cn1cnc2c1ncnc2N)OCP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O
OpenEye OEToolkits 1.5.0C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1

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InChIKey

InChI 1.03SGOIRFVFHAKUTI-ZCFIWIBFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl}phosphonic acid
OpenEye OEToolkits 1.5.0[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid

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PDB entries

Showing all 1 items

PDB-8bvs:
Cryo-EM structure of rat SLC22A6 bound to tenofovir

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