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- ChemComp-TNV: [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYL-TRIPHOSPHATE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TNV
NameName: [2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl-triphosphate
Synonyms: TENOFOVIR-DIPHOSPHATE

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Chemical information

Composition
Formula: C9H16N5O10P3 / Number of atoms: 43 / Formula weight: 447.172 / Formal charge: 0
Others

1t05

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TNV / Model coordinates PDB-ID: 1T05
History
Create componentApr 21, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChemicalBook / CompTox / 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

CACTVS 3.341C[CH](Cn1cnc2c(N)ncnc12)OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(Cn1cnc2c1ncnc2N)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C9H16N5O10P3/c1-6(2-14-4-13-7-8(10)11-3-12-9(7)14)22-5-25(15,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1

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InChIKey

InChI 1.03IACQCQDWSIQSRP-ZCFIWIBFSA-N

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PDB entries

Showing all 3 items

PDB-1t05:
HIV-1 reverse transcriptase crosslinked to template-primer with tenofovir-diphosphate bound as the incoming nucleotide substrate

PDB-3fkb:
Structure of NDPK H122G and tenofovir-diphosphate

PDB-3jsm:
K65R mutant HIV-1 reverse transcriptase cross-linked to DS-DNA and complexed with tenofovir-diphosphate as the incoming nucleotide substrate

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