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- ChemComp-2A5: 2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen diphosphate) -

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Basic information

EntryDatabase: PDB chemical components / ID: 2A5
NameName: 2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen diphosphate)

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Chemical information

Composition
Formula: C12H19N5O10P2 / Number of atoms: 48 / Formula weight: 455.254 / Formal charge: 0
Others

2zng
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2A5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZNG
History
Create componentMay 2, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 10.04O=P(O)(OP(=O)(O)O)OCC3OC(n2cnc1c(ncnc12)N)C(C3O)CCO
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3CCO
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)CCO)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3CCO
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)CCO)N

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InChI

InChI 1.03InChI=1S/C12H19N5O10P2/c13-10-8-11(15-4-14-10)17(5-16-8)12-6(1-2-18)9(19)7(26-12)3-25-29(23,24)27-28(20,21)22/h4-7,9,12,18-19H,1-3H2,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t6-,7-,9+,12-/m1/s1

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InChIKey

InChI 1.03RHTGRZKDKXTTPI-PNFUHCLESA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen diphosphate)
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-hydroxyethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

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PDB entries

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PDB-3k8t:
Structure of eukaryotic rnr large subunit R1 complexed with designed adp analog compound

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