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- ChemComp-0UH: 2'-deoxy-2-oxoadenosine 5'-(dihydrogen phosphate) -

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Basic information

EntryDatabase: PDB chemical components / ID: 0UH
Status

IGU

Status: Obsoleted / Replaced by: IGU
NameName: 2'-deoxy-2-oxoadenosine 5'-(dihydrogen phosphate)

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Chemical information

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

2luj

DG

Type: DNA LINKING / PDB classification: ATOMN / Three letter code: 0UH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2LUJ / Parent comp.: DG
History
Create componentJun 18, 2012
Obsolete componentNov 16, 2016
External linksUniChem / ChemSpider / 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 12.01P(OCC1OC(CC1O)N2C=3C(N=C2)=C(NC(=O)N=3)N)(O)(=O)O
CACTVS 3.385NC1=C2N=CN([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C2=NC(=O)N1
OpenEye OEToolkits 1.7.6C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=NC(=O)N1
OpenEye OEToolkits 1.7.6C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

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InChIKey

InChI 1.03GEQDRKVFKBSPSW-KVQBGUIXSA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-deoxy-2-oxo-2-hydroadenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

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