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- ChemComp-2FD: 5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL -

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Basic information

EntryDatabase: PDB chemical components / ID: 2FD
NameName: 5-(6-amino-2-fluoro-purin-9-yl)-2-hydroxymethyl-tetrahydro-furan-3-ol
Synonyms: 2-FLUORO-2'-DEOXYADENOSINE

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Chemical information

Composition
Formula: C10H12FN5O3 / Number of atoms: 31 / Formula weight: 269.232 / Formal charge: 0
Others

1pke

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2FD / Model coordinates PDB-ID: 1PKE
History
Create componentAug 6, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04Fc1nc(c2ncn(c2n1)C3OC(C(O)C3)CO)N
CACTVS 3.341Nc1nc(F)nc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1C3CC(C(O3)CO)O)F)N

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SMILES CANONICAL

CACTVS 3.341Nc1nc(F)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)F)N

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InChI

InChI 1.03InChI=1S/C10H12FN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

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InChIKey

InChI 1.03ZWPYUXAXLRFWQC-KVQBGUIXSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-2-fluoroadenosine
OpenEye OEToolkits 1.5.0(2R,3S,5R)-5-(6-amino-2-fluoro-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

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PDB entries

Showing all 3 items

PDB-1pke:
Crystal Structure of E. coli purine nucleoside phosphorylase complexed with 2-fluoro-2'-deoxyadenosine and sulfate/phosphate

PDB-1z34:
Crystal structure of Trichomonas vaginalis purine nucleoside phosphorylase complexed with 2-fluoro-2'-deoxyadenosine

PDB-3ggs:
Human purine nucleoside phosphorylase double mutant E201Q,N243D complexed with 2-fluoro-2'-deoxyadenosine

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