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- ChemComp-NE0: [[(2R,3R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: NE0
NameName: [[(2R,3R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C9H16N2O18P4 / Number of atoms: 49 / Formula weight: 564.121 / Formal charge: 0
Others

8hyk

Type: non-polymer / PDB classification: HETAIN / Three letter code: NE0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HYK
History
Create componentJan 12, 2023
Initial releaseJul 5, 2023
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385O[CH]1[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]([CH]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 2.0.7C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]([C@@H]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 2.0.7C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O

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InChI

InChI 1.06InChI=1S/C9H16N2O18P4/c12-5-1-2-11(9(14)10-5)8-7(27-30(15,16)17)6(13)4(26-8)3-25-32(21,22)29-33(23,24)28-31(18,19)20/h1-2,4,6-8,13H,3H2,(H,21,22)(H,23,24)(H,10,12,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1

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InChIKey

InChI 1.06OATQDFNIQGUFQP-XVFCMESISA-N

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PDB entries

Showing all 1 items

PDB-8hyk:
CD-NTase EfCdnE in complex with intermediate pppU[2'-5']p

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