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- ChemComp-8OP: [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8OP
NameName: [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C10H14N5O8P / Number of atoms: 38 / Formula weight: 363.221 / Formal charge: 0
Others

3mwk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8OP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MWK
History
Create componentMay 19, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=P(O)(O)OCC3OC(N2C(=O)Nc1c(ncnc12)N)C(O)C3O
CACTVS 3.370Nc1ncnc2N([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C(=O)Nc12
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)N(C(=O)N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2N([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)Nc12
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)N(C(=O)N2)[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/C10H14N5O8P/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1

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InChIKey

InChI 1.03JPZDUYBDBSYCDZ-UUOKFMHZSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-oxoadenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.0[(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-3mwk:
Q28E mutant of HERA N-terminal RecA-like domain, complex with 8-oxo-AMP

PDB-3nbf:
Q28E mutant of hera helicase N-terminal domain bound to 8-oxo-ADP

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