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- ChemComp-FA2: 5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXYTETRAHYDROFURAN-3-YL DIHYDROGE... -

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Basic information

EntryDatabase: PDB chemical components / ID: FA2
NameName: 5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydrofuran-3-yl dihydrogen phosphate

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Chemical information

Composition
Formula: C9H12N5O6P / Number of atoms: 33 / Formula weight: 317.195 / Formal charge: 0
Others

1pwf

DA

Type: RNA LINKING / PDB classification: ATOMN / One letter code: A / Three letter code: FA2 / Model coordinates PDB-ID: 1PWF / Parent comp.: DA
History
Create componentJul 9, 2003
Modify linking typeJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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)OC3COC(n2cnc1c(ncnc12)N)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3OC[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(CO3)OP(=O)(O)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3OC[C@H](O[P](O)(O)=O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](CO3)OP(=O)(O)O)O)N

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InChI

InChI 1.03InChI=1S/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/t4-,6+,9+/m0/s1

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InChIKey

InChI 1.03IJEJRDCFMFEDGL-AFEQZKEHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydrofuran-3-yl dihydrogen phosphate
OpenEye OEToolkits 1.5.0[(3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-oxolan-3-yl] dihydrogen phosphate

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PDB entries

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PDB-5vu7:
TNA polymerase, open ternary complex

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