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- ChemComp-5CD: 5'-CHLORO-5'-DEOXYADENOSINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 5CD
NameName: 5'-chloro-5'-deoxyadenosine

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Chemical information

Composition
Formula: C10H12ClN5O3 / Number of atoms: 31 / Formula weight: 285.687 / Formal charge: 0
Others

2c2w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5CD / Model coordinates PDB-ID: 2C2W
History
Create componentSep 30, 2005
Modify descriptorJun 4, 2011
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 10.04ClCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CCl)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCl)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCl)[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)CCl)O)O)N

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InChI

InChI 1.03InChI=1S/C10H12ClN5O3/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 1.03IYSNPOMTKFZDHZ-KQYNXXCUSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-chloro-5'-deoxyadenosine
OpenEye OEToolkits 1.5.0(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol

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PDB entries

Showing all 5 items

PDB-2c2w:
The fluorinase from Streptomyces cattleya is also a chlorinase. Structure of 5'-chloro-5'-deoxyadenosine crystallised in the fluorinase.

PDB-2q6i:
salL with ClDA and LMet

PDB-2q6l:
SalL double mutant Y70T/G131S with CLDA and L-MET

PDB-6rz2:
SalL with Chloroadenosine

PDB-7ccg:
Crystal structure of ClA1, a kind of a chlorinase from soil bacteria

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