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- ChemComp-CC5: BETA-D-ERYTHROFURANOSYL-ADENOSINE -

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Basic information

EntryDatabase: PDB chemical components / ID: CC5
NameName: beta-D-erythrofuranosyl-adenosine

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Chemical information

Composition
Formula: C9H11N5O3 / Number of atoms: 28 / Formula weight: 237.215 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: CC5
History
Create componentJan 9, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)C3OCC(O)C3O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3OC[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(CO3)O)O)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C9H11N5O3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(16)4(15)1-17-9/h2-4,6,9,15-16H,1H2,(H2,10,11,12)/t4-,6-,9-/m1/s1

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InChIKey

InChI 1.03DTGVOXMKTYPSSO-NVMQTXNBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R,4R)-2-(6-amino-9H-purin-9-yl)tetrahydrofuran-3,4-diol
OpenEye OEToolkits 1.5.0(2R,3R,4R)-2-(6-aminopurin-9-yl)oxolane-3,4-diol

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PDB entries

Showing all 2 items

PDB-2cbx:
X-ray crystal structure of 5'-fluorodeoxyadenosine synthase from Streptomyces cattleya complexed with beta-D-erythrofuranosyl- adenosine

PDB-2i2b:
Crystal structure of LmNADK1 from Listeria monocytogenes

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