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- ChemComp-5FD: 5'-FLUORO-5'-DEOXYADENOSINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 5FD
NameName: 5'-fluoro-5'-deoxyadenosine

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Chemical information

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

1rqr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5FD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1RQR
History
Create componentDec 16, 2003
Modify descriptorJun 4, 2011
Other modificationJun 6, 2022
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 12.01Nc1ncnc2c1ncn2C1OC(CF)C(O)C1O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CF)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CF)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CF)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CF)O)O)N

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InChI

InChI 1.03InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03QPVLKMICBYRPSX-KQYNXXCUSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-deoxy-5'-fluoroadenosine
OpenEye OEToolkits 2.0.7(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-(fluoranylmethyl)oxolane-3,4-diol

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PDB entries

Showing all 4 items

PDB-1rqr:
Crystal structure and mechanism of a bacterial fluorinating enzyme, product complex

PDB-2v7v:
X-ray crystal structure of 5'-fluorodeoxyadenosine synthase from streptomyces cattleya complexed with 5'-fluorodeoxyadenosine

PDB-2v7w:
X-ray crystal structure of 5'-fluorodeoxyadenosine synthase s158g mutant complexed with 5'-fluorodeoxyadenosin

PDB-2v7x:
X-RAY CRYSTAL STRUCTURE OF 5'-FLUORODEOXYADENOSINE SYNTHASE S158A mutant FROM STREPTOMYCES CATTLEYA COMPLEXED WITH the PRODUCTS, FDA and Met

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