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- ChemComp-RAB: 2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: RAB
NameName: 2-(6-amino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
Synonyms: 9-BETA-D-ARABINOFURANOSYL-ADENINE
Commentantivirus*YM

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Chemical information

Composition
Formula: C10H13N5O4 / Number of atoms: 32 / Formula weight: 267.241 / Formal charge: 0
Others

1pw7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RAB / Model coordinates PDB-ID: 1PW7
History
Create componentJul 9, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / Metabolights / NMRShiftDB / 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 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N

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InChI

InChI 1.03InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1

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InChIKey

InChI 1.03OIRDTQYFTABQOQ-UHTZMRCNSA-N

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SYSTEMATIC NAME

ACDLabs 10.049-beta-D-arabinofuranosyl-9H-purin-6-amine
OpenEye OEToolkits 1.5.0(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

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PDB entries

Showing all 3 items

PDB-1pw7:
Crystal Structure of E. coli purine nucleoside phosphorylase complexed with 9-beta-D-arabinofuranosyladenine and sulfate/phosphate

PDB-3glq:
Crystal structure of S-adenosyl-L-homocysteine hydrolase from Burkholderia pseudomallei in complex with 9-beta-D-arabino-furansyl-adenine

PDB-9jn3:
Crystal structure of AvpGT in complex with Ara-A

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