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

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Basic information

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

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Chemical information

Composition
Formula: C15H22FN5O13P2 / Number of atoms: 58 / Formula weight: 561.307 / Formal charge: 0
Others

3i9j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AVV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I9J
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 11.02O=P(OCC1OCC(O)C1O)(O)OP(=O)(O)OCC4OC(n3cnc2c(nc(F)nc23)N)C(O)C4O
CACTVS 3.352Nc1nc(F)nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4OC[CH](O)[CH]4O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CO4)O)O)O)O)F)N

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SMILES CANONICAL

CACTVS 3.352Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0c1nc2c(nc(nc2n1[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)O)O)O)O)F)N

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InChI

InChI 1.03InChI=1S/C15H22FN5O13P2/c16-15-19-12(17)8-13(20-15)21(4-18-8)14-11(25)10(24)7(33-14)3-32-36(28,29)34-35(26,27)31-2-6-9(23)5(22)1-30-6/h4-7,9-11,14,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,17,19,20)/t5-,6+,7+,9-,10+,11+,14+/m0/s1

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InChIKey

InChI 1.03INVLSELIWGCOEO-ZVIMGNLFSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3i9j:
Crystal structure of ADP ribosyl cyclase complexed with a substrate analog and a product nicotinamide

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