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- ChemComp-A2N: [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: A2N
NameName: [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Synonyms: 2'-N-Acetyl ADP ribose

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Chemical information

Composition
Formula: C17H26N6O14P2 / Number of atoms: 65 / Formula weight: 600.368 / Formal charge: 0
Others

3pkj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A2N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PKJ
History
Create componentNov 16, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / Nikkaji / 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 12.01O=C(NC1C(O)C(OC1O)COP(=O)(O)OP(=O)(OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)O)C
CACTVS 3.370CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O
OpenEye OEToolkits 1.7.0CC(=O)NC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)N[C@H]1[C@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O

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InChI

InChI 1.03InChI=1S/C17H26N6O14P2/c1-6(24)22-9-11(25)7(36-17(9)28)2-33-38(29,30)37-39(31,32)34-3-8-12(26)13(27)16(35-8)23-5-21-10-14(18)19-4-20-15(10)23/h4-5,7-9,11-13,16-17,25-28H,2-3H2,1H3,(H,22,24)(H,29,30)(H,31,32)(H2,18,19,20)/t7-,8-,9-,11-,12-,13-,16-,17-/m1/s1

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InChIKey

InChI 1.03YKUBGMLROVEQHG-YUGVQSHHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.7.0[[(2R,3S,4R,5R)-4-acetamido-3,5-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3pkj:
Human SIRT6 crystal structure in complex with 2'-N-Acetyl ADP ribose

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