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- ChemComp-ZZC: [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]ME... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZZC
NameName: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R)-2,3-dihydroxy-4-oxo-pentoxy]-oxido-phosphoryl] phosphate

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Chemical information

Composition
Formula: C15H21N5O13P2 / Number of atoms: 56 / Formula weight: 541.3 / Formal charge: -2
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZZC / Ideal coordinates details: Corina
History
Create componentJul 23, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.352CC(=O)[CH](O)[CH](O)CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.6.1CC(=O)C(C(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O)O

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SMILES CANONICAL

CACTVS 3.352CC(=O)[C@H](O)[C@H](O)CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.6.1CC(=O)[C@@H]([C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O)O

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InChI

InChI 1.03InChI=1S/C15H23N5O13P2/c1-6(21)10(23)7(22)2-30-34(26,27)33-35(28,29)31-3-8-11(24)12(25)15(32-8)20-5-19-9-13(16)17-4-18-14(9)20/h4-5,7-8,10-12,15,22-25H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t7-,8-,10+,11-,12-,15-/m1/s1

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InChIKey

InChI 1.03IZTPERUWNZCNNH-GHVQHMAVSA-L

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R)-2,3-dihydroxy-4-oxo-pentoxy]-oxido-phosphoryl] phosphate

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PDB entries

Showing all 2 items

PDB-2wod:
Crystal Structure of the dinitrogenase reductase-activating glycohydrolase (DRAG) from Rhodospirillum rubrum in complex with ADP- ribsoyllysine

PDB-4j5s:
TARG1 (C6orf130), Terminal ADP-ribose Glycohydrolase 1 ADP-ribose complex

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