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- ChemComp-A5O: ADENINE ARABINOSE-5'-PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: A5O
NameName: adenine arabinose-5'-phosphate
Commentantineoplastic, antivirus*YM

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Chemical information

Composition
Formula: C10H14N5O7P / Number of atoms: 37 / Formula weight: 347.221 / Formal charge: 0
Others

2kp3

A

Type: RNA LINKING / PDB classification: ATOMN / One letter code: A / Three letter code: A5O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2KP3 / Parent comp.: A
History
Create componentOct 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[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)COP(=O)(O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10-/m1/s1

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InChIKey

InChI 1.03UDMBCSSLTHHNCD-UHTZMRCNSA-N

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SYSTEMATIC NAME

ACDLabs 11.029-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine
OpenEye OEToolkits 1.6.1[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

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PDB-6yc7:
Structure of adenylylated C. glutamicum GlnK

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