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- ChemComp-AVU: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrof... -

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Basic information

EntryDatabase: PDB chemical components / ID: AVU
NameName: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl
Synonyms: arabinosyl-2-fluoro-deoxy-adenosine diphosphate ribose, ara-2'F-ADPR

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Chemical information

Composition
Formula: C15H22FN5O12P2 / Number of atoms: 57 / Formula weight: 545.307 / Formal charge: 0
Others

3i9m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AVU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I9M
History
Create componentJul 14, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 11.02FC1C(O)C(OC1)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4OC[CH](F)[CH]4O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CO4)F)O)O)O)N

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SMILES CANONICAL

CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@@H](F)[C@@H]4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@@H](CO4)F)O)O)O)N

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InChI

InChI 1.03InChI=1S/C15H22FN5O12P2/c16-6-1-29-7(10(6)22)2-30-34(25,26)33-35(27,28)31-3-8-11(23)12(24)15(32-8)21-5-20-9-13(17)18-4-19-14(9)21/h4-8,10-12,15,22-24H,1-3H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-,7-,8-,10+,11-,12-,15-/m1/s1

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InChIKey

InChI 1.03GOCJJDZHXMDJEZ-WFCIOUKESA-N

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SYSTEMATIC NAME

ACDLabs 11.02[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.6.1[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 6 items

PDB-3i9m:
Crystal structure of human CD38 complexed with an analog ara-2'F-ADPR

PDB-3ofs:
Dynamic conformations of the CD38-mediated NAD cyclization captured using multi-copy crystallography

PDB-3p5s:
Structural insights into the catalytic mechanism of CD38: Evidence for a conformationally flexible covalent enzyme-substrate complex

PDB-3zwp:
Crystal structure of ADP ribosyl cyclase complexed with ara-2'F-ADP- ribose at 2.1 angstrom

PDB-3zwv:
Crystal structure of ADP-ribosyl cyclase complexed with ara-2'F-ADP- ribose at 2.3 angstrom

PDB-3zww:
Crystal structure of ADP-ribosyl cyclase complexed with ara-2'F-ADP- ribose at 2.3 angstrom

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