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- ChemComp-4DG: 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4DG
NameName: 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl dihydrogen phosphate
Synonyms: acyclic guanosine monophosphate; acyclovir monophosphate

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Chemical information

Composition
Formula: C8H12N5O6P / Number of atoms: 32 / Formula weight: 305.185 / Formal charge: 0
Others

3kd1

Type: DNA OH 3 prime terminus / PDB classification: HETAIN / Three letter code: 4DG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KD1
History
Create componentNov 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsDec 12, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / HMDB / 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

CACTVS 3.352NC1=Nc2n(COCCO[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 1.7.0c1nc2c(n1COCCOP(=O)(O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.352NC1=Nc2n(COCCO[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 1.7.0c1nc2c(n1COCCOP(=O)(O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C8H12N5O6P/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-18-1-2-19-20(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)

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InChIKey

InChI 1.03KUOAJOVOKFATQE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7b7v:
Structure of NUDT15 in complex with Acyclovir monophosphate

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