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- ChemComp-914: [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 914
NameName: [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic
Synonyms: [(5-(6-amino-purin-9-yl)-4-fluoro-2,5-dihydro-furan-2-yloxymethyl)phosphonate-diphosphate]

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Chemical information

Composition
Formula: C10H13FN5O11P3 / Number of atoms: 43 / Formula weight: 491.157 / Formal charge: 0
Others

3kk1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 914 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KK1
History
Create componentNov 24, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C3F
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(=CC(O3)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)F)N

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SMILES CANONICAL

CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C3F
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3C(=C[C@H](O3)OC[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)F)N

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InChI

InChI 1.03InChI=1S/C10H13FN5O11P3/c11-5-1-6(24-4-28(17,18)26-30(22,23)27-29(19,20)21)25-10(5)16-3-15-7-8(12)13-2-14-9(7)16/h1-3,6,10H,4H2,(H,17,18)(H,22,23)(H2,12,13,14)(H2,19,20,21)/t6-,10+/m0/s1

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InChIKey

InChI 1.03VWRYHMYAWKXIKG-QUBYGPBYSA-N

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PDB entries

Showing all 1 items

PDB-3kk1:
HIV-1 reverse transcriptase-DNA complex with nuceotide inhibitor GS-9148-diphosphate bound in nucleotide site

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